<< مقالات لاتين >>
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1
First Study of the Safety and Tolerability of Allvec-1, a Gene Therapy Vector, in Patients With Advanced Stage IV Malignant Solid Tumors
2
First successful application of diphosphite ligands in the asymmetric hydroformylation of dihydrofurans
3
First successful pregnancies following embryo selection using Time-lapse technology in Iran: Case report
4
First successful synthesis, isolation and characterization of open-chain 1,2-diazidoethenes
5
First supramolecular poly(taco complex)
6
First survey of deoxynivalenol occurrence in crops in Serbia
7
FIRST SURVEY OF FACTOR IX INHIBITOR IN NORTHEASTERN IRAN
8
First Survey of Metallo-B–Lactamase Producers in Clinical Isolates of Pseudomonas aeruginosa From a Referral Burn Center in Kurdistan Province
9
First survey on the presence of ochratoxin A and fungi in raw cereals and peanut available in the Republic of Niger
10
First Suzuki–Miyaura type cross-coupling of ortho-azidobromobenzene with arylboronic acids and its application to the synthesis of fused aromatic indole-heterocycles
11
First symposium of the international college of advanced longevity medicine, Reno, Nevada, October 11–13, 1998
12
First symposium on human health related aspects of selenium research in europe November 27 (1999) Brussels, Belgium
13
First syntheses and electronic properties of (oligo)phenothiazine–C60 dyads
14
First syntheses of 1,13- and 1,15-dihydroxyherbertenes, and herbertenolide by applying intramolecular Heck reaction for the construction of adjacent quaternary centers
15
First syntheses of 2-hydrogeno-2-oxo-1,4,2-oxazaphosphinanes via intramolecular esterification
16
First Syntheses of Iodinated 1,6-Dithiapyrene Derivatives
17
First syntheses of model long-chain trichloro[ω-(trimethylsilyl)alkynyl]silanes suitable for self-assembled monolayers on silicon surfaces
18
First synthesis and absolute configuration of (−)-pyriculariol, a phytotoxin isolated from rice blast fungus, Magnaporthe grisea. Use of microwave irradiation to control Stille coupling reaction products
19
First synthesis and absolute configuration of a β-farnesene-trimethoxystyrene conjugate isolated from Pachypodanthium confine
20
First synthesis and absolute configuration of decaturin D
21
First synthesis and characterization of SRR/RSS-Ezetimibe
22
First synthesis and cytotoxic activity of novel docetaxel analogs modified at the C18-position
23
First synthesis and determination of the absolute stereochemistry of iso-cladospolide-B and cladospolides-B and C
24
First synthesis and electrogenerated chemiluminescence of novel p-substituted phenyl-2-quinolinylethynes
25
First synthesis and electronic properties of (hetero)aryl bridged and directly linked redox active phenothiazinyl dyads and triads
26
First synthesis and electronic properties of cyano(oligo)phenothiazines
27
First synthesis and full characterization of mexiletine N-carbonyloxy β-d-glucuronide
28
First synthesis and further functionalization of 7-chloro-imidazo[2,1-b][1,3]thiazin-5-ones
29
First synthesis and pharmacological evaluation of benzoindolizidine and benzoquinolizidine analogues of α- and β-peltatin Original Research Article
30
First synthesis and structural report on selenophen-2-yl containing pnictogens: Biological activities of tris(selenophen-2-yl)stibine
31
First synthesis and structure of sulfur-containing heterocycles fused to ferrocene
32
First synthesis of (+)-8-methoxygoniodiol and its analogue, 8-deoxygoniodiol, using a three component strategy
33
First synthesis of (+)-deoxoartemisitene and its novel C-11 derivatives
34
First synthesis of (+)-myxothiazol A
35
First Synthesis of (+)-Pteroenone: A Defensive Metabolite of the Abducted Antarctic Pteropod Clione antarctica
36
First Synthesis of (−)-Neplanocin C
37
First synthesis of (±)-bis-homosarkomycin ethyl ester
38
First synthesis of (±)-sorgomol, the germination stimulant for root parasitic weeds isolated from Sorghum bicolor
39
First synthesis of (1,2-13C2)-monolignol glucosides
40
First synthesis of 1-(indol-2-yl)azulenes by the Vilsmeier–Haack type arylation with triflic anhydride as an activating reagent
41
First synthesis of 1,1′-ferrocene bis-aminophosphonic esters
42
First synthesis of 1,3-oxaselenepanes
43
First synthesis of 1,4-bis(acylsilanes)
44
First synthesis of 1,9-dideoxyforskolin from ptychantin A
45
First synthesis of 1-aryl-4,4-dichlorobut-3-en-1-ones. The electrochemical reduction of 1-aryl-4,4,4-trichlorobut-2-en-1-ones as a key step
46
First synthesis of 1-deazacytidine, the C-nucleoside analogue of cytidine
47
First synthesis of 2,6-diazabicyclo[3.2.0]heptane derivatives
48
First synthesis of 2-[alkylamino(diethoxyphosphoryl)methyl]acrylic ethyl esters
49
First synthesis of 2′-oxabicyclo[3.1.0]hexyl nucleosides with a north conformation
50
First synthesis of 2-aminosubstituted-2-perfluoroalkyl-3,6-dihydro-2H-thiopyrans by hetero-Diels–Alder reactions of fluorinated thioamides under microwave heating
51
First synthesis of 2-phosphonylated quinoxaline 1,4-dioxides: an extension to the Beirut reaction
52
First synthesis of 3,3-difluoroserine and cysteine derivatives via Mg(0)-promoted selective CF bond cleavage of trifluoromethylimines
53
First synthesis of 3-aryl-5-dichloromethyl-2-pyrazolines. The electrochemical generation of 2,2-dichlorovinylacetophenones as a key step
54
First synthesis of 3-O-methyl-scyllo-inosamine, a natural product which favors the Rhizobium–Leguminosae symbiosis
55
First synthesis of 4-(arylsulfonyl)phenols by regioselective [3+3] cyclocondensations of 1,3-bis(silyloxy)-1,3-butadienes with 2-arylsulfonyl-3-ethoxy-2-en-1-ones
56
First synthesis of 4,5-dihydro-3(2H)-pyridazinones via Zn-mediated hydrohydrazination
57
First synthesis of 4a-carba-β-d-galactofuranose
58
First synthesis of 4-aminopyrido[2′,3′:4,5]furo[3,2-d]pyrimidines
59
First synthesis of 4-chloro-2,2-difluoro[1,3]dioxole[4,5-c]pyridine
60
First synthesis of 5,8-dichloro-3-(2-pyridyl)benzo[e][1,2,4]triazines by reaction of 3,3,6,6-tetrachloro-1,2-cyclohexanedione with 2-pyridylamidrazones. Characterization of unexpected bishemiaminal intermediates
61
First synthesis of 5-fluoro-(+)-MK7607, its 1-epimer and 6-deoxy derivative
62
First synthesis of 7-amido-[1,2,4]triazolo[1,5-a]pyrimidines using halogen–metal exchange
63
First synthesis of 7α- and 7β-amino-DHEA, dehydroepiandrosterone (DHEA) analogues and preliminary evaluation of their cytotoxicity on Leydig cells and TM4 Sertoli cells Original Research Article
64
First synthesis of a ‘1,2-diquinone-calix[4]arene’. Interaction of its reduced form with Ag+
65
First synthesis of a carbohydrate-derived pyridyl bis(thiazoline) ligand
66
First synthesis of a dihydrido functionalized double-cored oligosilane dendrimer
67
First synthesis of a highly strained cyclodeca-1,5-diyne skeleton via intramolecular Sonogashira cross-coupling
68
First synthesis of a malarial prototype: a fully lipidated and phosphorylated GPI membrane anchor
69
First synthesis of a selenazepane
70
First synthesis of achilleol A using titanium(III) chemistry
71
First synthesis of adamantylated thiacalix[4]arenes
72
First synthesis of alternating SATE-phosphotriester/ phosphodiester prooligonucleotides on solid support
73
First synthesis of an O-glycosylated glucosinolate isolated from Moringa oleifera
74
First synthesis of an α-d-Fucp3NAc containing oligosaccharide: a study on d-Fucp3NAc glycosylation
75
First synthesis of antimalarial Machaeriols A and B
76
First synthesis of arylpyrrolo- and pyrazolopyrrolizinones as useful agents with potential biological interest
77
First synthesis of astilbin, biologically active glycosyl flavonoid isolated from Chinese folk medicine
78
First synthesis of aza-calanolides—a new class of anti-HIV active compounds
79
First synthesis of bidentate NHC–Pd complexes with anthracene and xanthene skeletons
80
First synthesis of blastidic acid, a component amino acid in an antibiotic, blasticidin S
81
First synthesis of bridged and double calixsugars
82
First synthesis of cellooctaose by a convergent synthetic method
83
First synthesis of cyclic organogermanium peroxides, 1,2,4,5,7,8-hexaoxa-3-germonanes
84
First synthesis of decaturin C, an antiinsectant diterpenoid isolated from Penicillium thiersii
85
First synthesis of dioxadithiaporphycene with a benzene ring fused onto the double bond
86
First synthesis of enantiomerically pure carbocyclic oxanosine as a potential chemotherapeutic agent
87
First synthesis of enantio-uracil dinucleotide, comparison of physicochemical properties of their enantiomers, and separation by chiral column chromatography
88
First synthesis of functionalized 5-aryl-3-(trifluoromethyl)phenols by regioselective [3+3] cyclocondensations of 1,3-bis(silyloxy)-1,3-butadienes with 3-aryl-3-silyloxy-1-trifluoromethyl-2-en-1-ones
89
First synthesis of hydroxy-pinonaldehyde and hydroxy-pinonic acid, monoterpene degradation products present in atmosphere
90
First synthesis of indirubin N-glycosides (red sugars)
91
First synthesis of methyl 3-amino-4-(het)aryl-1H-pyrrole-2-carboxylates as useful scaffolds in medicinal chemistry
92
First synthesis of methyl α-C-d-arabinofuranosyl-(1→5)-α-d-arabinofuranoside: the C-disaccharide segment of motif C of Mycobacterium tuberculosis
93
First synthesis of natural phosphatidyl-β-d-glucoside
94
First synthesis of naturally occurring (±)-epi-conocarpan
95
First synthesis of nitro-substituted 2,2-diphenyl-2H-1-benzopyrans via the ipso-nitration reaction
96
First synthesis of optically active benzocyclobutene and biphenylene-based unusual α-amino acid derivatives
97
First synthesis of oxa-analogous isoindigo-N-glycosides
98
First synthesis of parazoanthine-A and its O-Me derivative
99
First synthesis of P-aryl-phosphinosugars, organophosphorus analogues of C-arylglycosides
100
First synthesis of P-chirogenic prophosphatranes
101
First synthesis of picealactone C. A new route toward taxodione-related terpenoids from abietic acid
102
First synthesis of pyrrolo[1,2:1′,2′]azepino[5,6-b]indole derivatives
103
First synthesis of pyrrolothiadiazinones. An alternative core ring for xanthine based structures
104
First synthesis of racemic saphenamycin and its enantiomers. investigation of biological activity Original Research Article
105
First synthesis of ring-B C60-substituted derivatives of N,N-(tetrachlorophthaloyl)dehydroabietylamine
106
First synthesis of S,S-dialkyl difluorophosphonodithioates and difluorophosphonotrithioates
107
First synthesis of segetalin A and analogous cyclohexapeptides
108
First synthesis of segetalins B and G: two cyclopentapeptides with estrogen-like activity
109
First synthesis of stable 5-alkyl- or 4,5-dialkyl-substituted 1,2-thiazinylium salt
110
First Synthesis of Subelliptenone F, an Inhibitor of Topoisomerase II
111
First synthesis of symmetrical and non-symmetrical aza indolocarbazoles derivatives
112
First synthesis of tepidopterin [2′-O-(2-acetamido-2-deoxy-β-d-glucopyranosyl)-l-threo-biopterin] Original Research Article
113
First synthesis of the antifungal and antibacterial agent cladobotryal
114
First synthesis of the immunodominant β-galactofuranose-containing tetrasaccharide present in the cell wall of Aspergillus fumigatus Original Research Article
115
First synthesis of vanadium oxide thin films by spray pyrolysis technique
116
First synthesis of α-(3-R-1-adamantyl)sulfoacetic acids and their derivatives
117
First synthesis of α-aminoalkyl-(N-substituted)thiocarbamoyl-phosphinates: Inhibitors of aminopeptidase N (APN/CD13) with the new zinc-binding group
118
First synthesis of β-d-Galf-(1→3)-d-Galp—the repeating unit of the backbone structure of the O-antigenic polysaccharide present in the lipopolysaccharide (LPS) of the genus Klebsiella Original Research Article
119
First Synthetic Probe for the Detection and Quantification of a Protein with a Potential (alpha),(2-8)Sialyltransferase Activity
120
First system performance experience with the ATLAS high-precision muon drift tube chambers
121
First system performance experience with the ATLAS high-precision muon drift tube chambers
122
First systematic chiral syntheses of two pairs of enantiomers with 3,5-dihydroxyheptenoic acid chain, associated with a potent synthetic statin NK-104
123
First tandem nucleophilic addition–electrophilic amination reaction of Eschenmoser’s salts: synthesis of cyclic and spiro-fused hydrazonium salts
124
First taxonomic description of multivalvulidan myxosporean parasites from elasmobranchs: Kudoa hemiscylli n.sp. And Kudoa carcharhini n.sp. (Myxosporea: Multivalvulidae)
125
First TDAE approach in quinonic series: synthesis of new 2-substituted 1,4-dimethoxy-9,10-anthraquinones
126
First temperature stage evolution of irradiation-induced defects in tungsten studied by positron annihilation spectroscopy
127
First test beam results on DEPFET pixels for the ILC
128
First test beam results on DEPFET pixels for the ILC
129
First test measurements of a 64k pixel readout chip working in single photon counting mode
130
First test measurements of a 64k pixel readout chip working in single photon counting mode
131
First test of a cryogenic scintillation module with a CaWO4 scintillator and a low-temperature photomultiplier down to 6 K
132
First test of a cryogenic scintillation module with a CaWO4 scintillator and a low-temperature photomultiplier down to 6 K
133
First test of a Micromegas TPC in a magnetic field
134
First test of a Micromegas TPC in a magnetic field
135
First test of cold edgeless silicon microstrip detectors
136
First test of cold edgeless silicon microstrip detectors
137
First test of crystal as a cryogenic scintillating bolometer
138
First test of crystal as a cryogenic scintillating bolometer
139
First test of SP2: A novel active neutron spectrometer condensing the functionality of Bonner spheres in a single moderator
140
First test of SP2: A novel active neutron spectrometer condensing the functionality of Bonner spheres in a single moderator
141
First test of the NOZOMI radio science system in actual space flight Original Research Article
142
First test of the scanning X-ray microprobe with Bragg-Fresnel multilayer lens at ESRF beam line
143
First test of tiltmeters for the alignment system of CMS
144
First test of tiltmeters for the alignment system of CMS
145
First test pictures from X-ray diffraction enhanced imaging camera for high contrast medical imaging at SRS
146
First test pictures from X-ray diffraction enhanced imaging camera for high contrast medical imaging at SRS
147
First test results for the ITER central solenoid model coil
148
First test results from a Micromegas large TPC prototype
149
First test results from a Micromegas large TPC prototype
150
First test results of semitransparent amorphous silicon sensors for the link system of the CMS alignment
151
First test results of semitransparent amorphous silicon sensors for the link system of the CMS alignment
152
First test runs of a dark-matter detector with interleaved ionization electrodes and phonon sensors for surface-event rejection
153
First test runs of a dark-matter detector with interleaved ionization electrodes and phonon sensors for surface-event rejection
154
First test-beam results with a prototype of the LHCb vertex detector
155
First test-beam results with a prototype of the LHCb vertex detector
156
First tests of a Medipix-1 pixel detector for X-ray dynamic defectoscopy
157
First tests of a Medipix-1 pixel detector for X-ray dynamic defectoscopy
158
First tests of a thin natural diamond detector as an energy spectrometer for low-energy heavy ions
159
First tests of a thin natural diamond detector as an energy spectrometer for low-energy heavy ions
160
First tests of CHERWELL, a Monolithic Active Pixel Sensor: A CMOS Image Sensor (CIS) using 180 nm technology
161
First tests of CHERWELL, a Monolithic Active Pixel Sensor: A CMOS Image Sensor (CIS) using 180 nm technology
162
First tests of diagnostic mirrors in a tokamak divertor: An overview of experiments in DIII-D
163
First tests of thick GEMs with electrodes made of a resistive kapton
164
First tests of thick GEMs with electrodes made of a resistive kapton
165
First Tests of Wavefront Sensing with a Constellation of Laser Guide Beacons
166
First tests on a large mass, low temperature array detector
167
First tests on phonon threshold spectroscopy
168
First tests on phonon threshold spectroscopy
169
First things first
170
First things first? The agenda formation problem for multi-issue committees
171
First thoughts on KM3NeT on-shore data storage and distribution facilities
172
First thoughts on KM3NeT on-shore data storage and distribution facilities
173
First thoughts on stellar variability from Kepler commissioning data
174
First tier modeling of consumer dermal exposure to substances in consumer articles under REACH: A quantitative evaluation of the ECETOC TRA for consumers tool
175
First time isolation of Photobacterium damselae subsp. damselae from Caranx sexfasciatus in Persian Gulf, Iran
176
First time microwave synthesis of As40Se60 chalcogenide glass
177
First time reported enzymatic synthesis of new series of quinoxalines—A green approach
178
First titanium dental implants with white surfaces: Preparation and in vitro tests
179
First TMS symposium on biological materials science
180
First tonic-clonic seizures in childhood
181
First total chemical synthesis of natural acyl derivatives of some phenolglycosides of the family Salicaceae Original Research Article
182
First total syntheses and absolute configuration of rugulactone and 6(R)-(4′-oxopent-2′-enyl)-5,6-dihydro-2H-pyran-2-one
183
First total syntheses of (±)-3-aza-11-selena and (±)-3-aza-11-tellura steroids
184
First total syntheses of bicyclic marine sesquiterpenoids drechslerines A and B
185
First total syntheses of dihydroflustramine C and flustramine E, alkaloids from the marine bryozoan Flustra foliacea
186
First total syntheses of the 1,2,3,4-tetrahydronaphtho[2,1-f]isoquinolines annoretine and litebamine
187
First total synthesis and absolute configuration of marine cembrane diterpenoid (+)-11,12-epoxysarcophytol A
188
First total synthesis and absolute configuration of naturally occurring (−)-hyacinthacine A7 and its (−)-1-epi-isomer
189
First total synthesis and absolute stereochemical assignment of vittarilide-A, an antioxidant extractive component isolated from Vittaria anguste-elongata Hayata
190
First Total Synthesis and Assignment of the Absolute Configuration of the Neuronal Cell Protecting Alkaloid Carbazomadurin B
191
First total synthesis and biological evaluation of the cyclic heptapeptide rhizonin A
192
First total synthesis and determination of the absolute configuration of 1-N-methyl-3-methylamino-[N-butanoicacid-3-(9-methyl-8-propen-7-one)-amide]-benzo[f][1,7]naphthyridine-2-one, a novel benzonaphthyridine alkaloid
193
First total synthesis and determination of the absolute configuration of mueggelone
194
First total synthesis and determination of the absolute configuration of strictifolione, a new 6-(ω-phenylalkenyl)-5,6-dihydro-α-pyrone, isolated from Cryptocarya strictifolia
195
First Total Synthesis and Pharmacological Potential of a Plant Based Hexacyclopeptide
196
First total synthesis and reassignment of absolute configuration of diosniponol A and B
197
First total synthesis and stereochemical revision of okaramine M
198
First total synthesis and structure confirmation of diacetylenic polyol (+)-oploxyne B
199
First Total Synthesis of (-)-Pericosine A from (-)-Shikimic Acid: Structure Revision and Determination of the Absolute Configuration of Antitumor Natural Product Pericosine A
200
First total synthesis of (+)-Carainterol A
201
First total synthesis of (+)-crassalactone A
202
First total synthesis of (+)-heteroplexisolide E
203
First total synthesis of (+)-pentandranoic acid A
204
First total synthesis of (+)-vedelianin, a potent antiproliferative agent
205
First total synthesis of (+)-viroallosecurinine
206
First total synthesis of (−)-(3S,6R)-3,6-dihydroxy-10-methylundecanoic acid
207
First total synthesis of (−)-diospongin B
208
First total synthesis of (±)-adunctin B
209
First total synthesis of (±)-AM6898A and (±)-AM6898D
210
First total synthesis of (±)-AM6898A by stereoselective aldol cyclization
211
First total synthesis of (±)-AM6898D and its three diastereoisomers by Claisen rearrangement and stereoselective epimerization
212
First total synthesis of (±)-epocarbazolin A and epocarbazolin B, and asymmetric synthesis of (−)-epocarbazolin A via Shi epoxidation
213
First total synthesis of (±)-helibisabonol A
214
First total synthesis of (±)-tangutorine
215
First total synthesis of 1,2-dipalmitoyl-3-(N-palmitoyl-6′-amino-6′-deoxy-α-d-glucosyl)-sn-glycerol—a glycoglycerolipid of a marine alga with a high inhibitor activity against human Myt1-kinase Original Research Article
216
First total synthesis of 11-oxa steroids
217
First total synthesis of 11-selena steroids
218
First total synthesis of 11-tellura steroids
219
First total synthesis of 3-aza-11-thia-1,3,5(10)-trieno steroids
220
First total synthesis of 7(S),16(R),17(S)-Resolvin D2, a potent anti-inflammatory lipid mediator
221
First total synthesis of 7(S),17(S)-Resolvin D5, a potent anti-inflammatory docosanoid
222
First Total Synthesis of a Fluorescent Didemnin
223
First total synthesis of a new pyrrolizidine alkaloid, amphorogynine A
224
First total synthesis of a new sesquiterpenoid natural product, (±)-3-(2,4-dihydroxybenzoyl)-4,5-dimethyl-5-(4,8-dimethyl-3(E),7(E)-nonadien-1-yl)tetrahydro-2-furanone
225
First total synthesis of achaetolide
226
First total synthesis of aerucyclamide B
227
First Total Synthesis of Caminoside A, an Antimicrobial Glycolipid from Sponge
228
First total synthesis of chapecoderin A: absolute configuration of the natural product
229
First total synthesis of fumaridine
230
First total synthesis of ganglioside GT1aα
231
First total synthesis of herbarumin III
232
First total synthesis of heterocurvistone
233
First total synthesis of labeled EPA and DHA-derived A-type cyclopentenone isoprostanoids: [D2]-15-A3t-IsoP and [D2]-17-A4t-NeuroP
234
First total synthesis of macrosphelides C and F
235
First total synthesis of Mer-N5075A and a diastereomeric mixture of α and β-MAPI, new HIV-I protease inhibitors from a species of Streptomyces
236
First total synthesis of modiolide A, based on the whole-cell yeast-catalyzed asymmetric reduction of a propargyl ketone
237
First total synthesis of mueggelone
238
First total synthesis of natural aplyolides B and D, ichthyotoxic macrolides isolated from the skin of the marine mollusk Aplysia depilans
239
First total synthesis of natural pulsatilla saponin D via highly stereospecific glycosylation
240
First total synthesis of neurotrophic diacetylene tetrol (−)-petrosiol D
241
First Total Synthesis of N-Oxido-3-aza-1,3,5(10)-trieno Steroids
242
First total synthesis of oteromycin utilizing one-pot four-step cascade reaction strategy
243
First total synthesis of penmacric acid and its stereoisomer
244
First total synthesis of piperodione and analogs
245
First total synthesis of prunustatin A
246
First total synthesis of salinipyrone A using highly stereoselective vinylogous Mukaiyama aldol reaction
247
First total synthesis of sialylated and sulfated Lewisx mucin Core 2 structures as potential tumor associated antigens
248
First total synthesis of sterenins A, C and D
249
First total synthesis of strongylodiol A
250
First total synthesis of structurally unique flavonoids and their strong anti-inflammatory effect
251
First total synthesis of tenuifolin via PIFA mediated oxidative biaryl coupling
252
First total synthesis of the 1,2,3,4-tetrahydronaphtho[2,1-f]isoquinoline annoretine
253
First total synthesis of the 7,6′-coupled antifungal naphthylisoquinoline alkaloid dioncophylline B
254
First Total Synthesis of the Alkaloid Polycitrin B
255
First total synthesis of the antifungal antibiotic thiobutacin
256
First total synthesis of the anti-inflammatory lipid mediator Resolvin D6
257
First total synthesis of the bone resorption markers deoxypyridinoline and hydroxypyridinoline
258
First total synthesis of the E type I phytoprostanes
259
First Total Synthesis of the Irciniasulfonic Acids
260
First total synthesis of the marine alkaloids purpurone and ningalin C
261
First total synthesis of the marine steroid alkaloid plakinamine B
262
First total synthesis of the mastigophorenes C and D and of simplified unnatural analogs
263
First total synthesis of the natural product 1,3-di-O-galloyl-4,6-O-(S)-hexahydroxydiphenoyl-β-d-glucopyranoside
264
First total synthesis of the neuronal cell protecting carbazole alkaloid carbazomadurin A by sequential transition metal-catalyzed reactions
265
First total synthesis of theopederin B
266
First total synthesis of topopyrone C
267
First total synthesis of tripdiolide
268
First total synthesis of tuberonic acid
269
First total synthesis of two new diglycosides, neohancosides A and B, from Cynanchum hancockianum
270
First total synthesis of valeriananoid A
271
First total synthesis of verbalactone, a macrocyclic dilactone isolated from Verbascum undulatum
272
First total synthesis of xestobergsterol A and active structural analogues of the xestobergsterols
273
First total synthesis of yanuthones: novel farnesylated epoxycyclohexenoid marine natural products
274
First total synthesis of α-(2→3)/α-(2→6)-disialyl lactotetraosyl ceramide and disialyl Lewis A ganglioside as cancer-associated carbohydrate antigens Original Research Article
275
First transamination reactions for the one-pot synthesis of substituted zwitterionic quinones
276
First transcriptome analysis of Iranian scorpion, Mesobuthus eupeus venom gland
277
First Transition Metal Complex of 1,8-Bis(dimethylamino)naphthalene (proton sponge)
278
First transition metal coordination compound supported on metal–oxygen cluster with bicapped quasi-Keggin structure: [Cu(en)2(H2O)]4[Cu(en)2]3.5[PMoVI8VIV6O42Cu(en)(1,10′-phen)]3·14H2O
279
First transuranium mixed-ligand polyoxometalate complex
280
First triangular carboxylate cluster with the Fe(II)Fe(II)Fe(II) metal core
281
First tricyclic oximino derivatives as 5-HT3 ligands
282
First trimester determination of fetal gender by ultrasonographic measurement of anogenital distance: A cross-sectional study
283
First trimester feeding in a rural Sri Lankan population
284
First trimester prediction of growth discordance in twin gestations
285
First trimester screening using ultrasound and serum markers in Panamanians: Factors associated with adverse pregnancy outcomes
286
First trimester ultrasound screening is effective in reducing postterm labor induction rates: A randomized controlled trial
287
First Trimester Uterine Rupture, a Rare but Life- Threatening Event: A Case Report
288
First true square-planar Hg(II) compound: synthesis and full characterization of trans-[Hg{Ph2PNP(O)Ph2-P,O}2]
289
First TTF-based conductor nanoparticles by electrocrystallization
290
First two-dimensional framework material constructed from bicapped Keggin structure clusters: [Cu(en)2(H2O)]{[PMoVI8VIV6O42Cu(en)2][Cu0.5(en)]3} · 5.5H2O
291
First ultrasound-mediated one-pot synthesis of N-substituted amides
292
First ultrasound-mediated one-pot synthesis of N-substituted amides
293
First underground light versus heat discrimination for dark matter search
294
First U–Pb SHRIMP age of the Hauterivian stage, Neuquén Basin, Argentina
295
First U–Pb SHRIMP zircon and 40Ar/39Ar ages of metarhyolites from the Afyon–Bolkardag Zone, SW Turkey: Implications for the rifting and closure of the Neo-Tethys
296
First US attempt to block for-profit merger
297
First use of 1,4-dihydro-2,3-quinoxalinedione in the chemistry of coordination polymers: A 3D copper(II) complex containing the 2,3-dioxyquinoxalinate(−2) ligand in a novel coordination mode
298
First Use of a Brief 60-second Mindfulness Exercise in an Orthopedic Surgical Practice; Results from a Pilot Study
299
First use of a palladium complex with a thiosemicarbazone ligand as catalyst precursor for the Heck reaction
300
First use of an airborne thermal infrared hyperspectral scanner for compositional mapping
301
First use of an internal superconducting ‘holding magnet’ in an η-photoproduction experiment
302
First use of an internal superconducting ‘holding magnet’ in an η-photoproduction experiment
303
First use of Australian euthanasia laws
304
First use of macroporous silicon loaded with catalyst film for a chemical reaction: A microreformer for producing hydrogen from ethanol steam reforming
305
First use of portable system coupling X-ray diffraction and X-ray fluorescence for in-situ analysis of prehistoric rock art
306
First use of the 137Cs technique in Nigeria for estimating medium-term soil redistribution rates on cultivated farmland
307
First use of the maleamate(−1) ligand in coordination chemistry: Dinuclear copper(II) complexes with N-donors and their interesting ‘organic’ chemistry
308
First use of the second-generation Gianturco-Roubin stent without coumadin
309
First use of the succinamate(−1) ligand in 3d-metal chemistry: dinuclear copper(II) complexes with the rare [Cu2(η1:μ2-O2CR)2(η1:η1:μ2-O2CR)]+, [Cu2(η1:η1:μ2-O2CR)2]2+ and [Cu2(μ-OH)(μ-OH2)(η1:η1:μ2-O2CR)]2+ cores, and a novel one-dimensional polymerizati
310
First UV/visible lasing with the OK-4/Duke storage ring FEL
311
First UV/visible lasing with the OK-4/Duke storage ring FEL
312
First Valanginian Polacanthus foxii (Dinosauria, Ankylosauria) from England, from the Lower Cretaceous of Bexhill, Sussex
313
First Variations of Principal Eigenvalues with Respect to the Domain and Point-Wise Growth of Positive Solutions for Problems Where Bifurcation from Infinity Occurs
314
First vertebrate body remains from the Permian of Argentina (Elasmobranchii and Actinopterygii)
315
First Visual Evidence of Leprosy in the Continental Shelf of Iran
316
First volatility study of the 1-alkylpyridinium based ionic liquids by Knudsen effusion
317
First vorticity–velocity–pressure numerical scheme for the Stokes problem Original Research Article
318
First vs. best improvement: An empirical study Original Research Article
319
First vs. second gradient of strain theory for capillarity effects in an elastic fluid at small length scales
320
First wall ablations with high-flux pulsed proton beams and UV laser lights for IFE reactor design database
321
First wall and divertor engineering research for power plant in JAERI
322
First wall fabrication of 1/3 scale china dual functional lithium lead blanket
323
First wall issues related with energetic particle deposition in a tokamak fusion power reactor
324
First wall material issues and related activities at JET
325
First water soluble Mo24+ compounds spanned by four α-hydroxycarboxylate anions
326
First water-soluble Co6S8 cluster: Synthesis and functionalization
327
First whole human chromosome sequenced
328
First words and first memories
329
First words in the second year: Continuity, stability, and models of concurrent and predictive correspondence in vocabulary and verbal responsiveness across age and context
330
First World Congress on Calcium and Vitamin D in Human Life: Rome, Italy, 8–12 October 1996
331
First World Congress on Calcium and Vitamin D in Human Life: Rome, Italy, October 8–12, 1996
332
First world-wide interlaboratory study on polybrominated diphenylethers (PBDEs)
333
First X-ray crystal structure of cation [cis-Co(en)2(H2O)Cl]2+: Synthesis, spectroscopic and X-ray structural study of [cis-Co(en)2(H2O)Cl](C6H5SO3)2·H2O
334
First X-ray diffraction and quantum chemical study of proton-acceptor and proton-donor forms of 5-carboxylcytosine, the last-discovered nucleobase
335
First X-ray structural characterisation of host–guest interactions in tetra-tetrazole macrocycles
336
First X-ray structural characterization of isatin Schiff base derivative. NMR and theoretical conformational studies
337
First X-ray structure of a cis-isomer of cobalt(III) aromatic carboxylate: Synthesis, and characterization of [cis-Co(en)2(C8H7O2)2](C8H7O2) · 2H2O, where C8H7O2 = p-methylbenzoate
338
First X-ray structure of a trans-IV of Ni complex of tetra-azamacrocycles with pendent groups, 1,8-bis(N,N-dimethylcarbamoylethyl)-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetra-decane
339
First X-ray structure of discrete anion [HgBr5]3−: Synthesis, characterization and single crystal X-ray structure determination of [Co(NH3)6][HgBr5]
340
First X-ray structure of hexaamminecobalt(III) salt with complex fluoroanion: Synthesis and characterization of [Co(NH3)6]X·SiF6·nH2O, where X = Cl, Br, I and NO3 and crystal structure of [Co(NH3)6]Cl·SiF6·2H2O
341
First year as a licensed car driver: Gender differences in crash experience
342
First Year Fijian Undergraduate University Students Academic Essay Writing Error Analysis
343
First year growth in the lithodids Lithodes santolla and Paralomis granulosa reared at different temperatures
344
First year nursing studentsʹ viewpoints about compromised clinical safety
345
First year of Rayleigh lidar measurements of middle atmosphere temperatures above davis, Antarctica Original Research Article
346
First year results for Bolognaʹs free health-care plan
347
First year seed softening in three Hedysarum spp. in southern Queensland
348
First Year Student Library Instruction Programs: CLIP note #33: compiled by Debbie Malone and Carol Videon. Chicago: Association of College and Research Libraries, 2003. ix +176 p. $26.00. ISBN 0-83898-230-1
349
First year-round record of Antarctic Dry Valley soil CO2 flux
350
First year-round record of Antarctic Dry Valley soil CO2 flux
351
First zinc complex of an amino acid pyrazole conjugate: synthesis and crystal structure of {Zn[3-(Ac-Phe)-5-methyl-pyrazole]2}2(ClO4)4
352
First zone algorithm for protection of series compensated lines
353
First μ3-oxalato-bridged cis and trans configurations nickel macrocyclic complex: Synthesis, structure and magnetic properties
354
First, embracing customer service and, second, moving beyond it: a client relationship
355
First, Remove the Offending Agent
356
First, scale up to the robotic Turing test, then worry about feeling
357
First-, second-, and third-order finite-volume schemes for diffusion
358
FIRST: Fractional Flow Reserve and Intravascular Ultrasound Relationship Study
359
FIRST2ACT: Educating nurses to identify patient deterioration — A theory-based model for best practice simulation education
360
First-best debt relief
361
First-bite syndrome: A review of 29 patients with parapharyngeal space tumor
362
First-choice drug for newly diagnosed epilepsy
363
First-cycle REM density in never-depressed subjects with borderline personality disorder
364
First-degree relative history of alcoholism in eating disorder inpatients: Relationship to eating and substance use psychopathology
365
First-derivative non-linear variable-angle synchronous fluorescence spectroscopy for the simultaneous determination of salicylamide, salsalate and naproxen in serum and urine Original Research Article
366
First-derivative spectrophotometric determination of ponceau 4R, sunset yellow and tartrazine in confectionery products
367
FIRST-DERIVATIVE SPECTROPHOTOMETRIC DETERMINATION OF PYRIDOXINE HYDROCHLORIDE IN PHARMACEUTICAL PREPARATIONS
368
First-difference estimator for panel censored-selection models
369
First-difference fluctuations and the complexity of simple population models exhibiting chaos
370
First-episode drug-induced psychosis: a medium term follow up study reveals a high-risk group
371
First-episode neuroleptic-free schizophrenics: Concentrations of monoamines and their metabolites in plasma and their correlations with clinical responses to haloperidol treatment
372
First-episode psychosis: An epidemiological survey comparing psychotic depression with schizophrenia
373
First-Ever Carbon Denial Reflects Stiff Opposition Now Confronting Coal
374
First-ever fertilisation bill passed in Denmark
375
First-ever stroke incidence
376
FIRST-EXIT TIMES FOR INCREASING COMPOUND PROCESSES
377
First-fit chromatic numbers of -degenerate graphs
378
First-Fit coloring of bounded tolerance graphs Original Research Article
379
First-Fit coloring of image-free graphs Original Research Article
380
First-Fit Scheduling for Multi-Stage Packet Switching Networks
381
First-forbidden mirror β-decays in A=17 mass region Original Research Article
382
First-generation agents: aspirin, heparin and coumarins
383
First-Generation Drug-Eluting Stents for Chronic Total Occlusion: In Danger of Extinction?
384
First-generation endometrial ablation: roller-ball vs loop vs laser
385
First-Generation versus third-Generation Comprehensive GeriatriC assessment instruments in the aCute hospital settinG: a Comparison oF the minimum GeriatriC sCreeninG tools (mGst) and the interrai aCute Care (interrai aC)
386
FirstGov http://www.firstgov.gov/
387
FirstGov: , President’s Management Council, c/o General Services Administration, 1800 “f” Street, N.W., room 5240, Washington DC 20405-0002.
388
First-incidence of DSM-IV mood, anxiety and substance use disorders and its determinants: Results from the Netherlands Mental Health Survey and Incidence Study-2
389
First-in-man clinical results of the treatment of patients with graft versus host disease with human ex vivo expanded CD4+CD25+CD127− T regulatory cells
390
First-in-Man Clinical Use of Combined Near-Infrared Spectroscopy and Intravascular Ultrasound: A Potential Key to Predict Distal Embolization and No-Reflow?
391
First-language decline in healthy aging: implications for attrition in bilingualism
392
First-line and second-line antiretroviral therapy
393
First-line and second-line antiretroviral therapy
394
First-line and second-line antiretroviral therapy
395
First-line antihypertensive therapy
396
First-line antihypertensive therapy
397
First-line antihypertensive therapy
398
First-line antihypertensive therapy
399
First-line chemotherapy of non-seminomatous germ cell tumors(NSGCTs)
400
First-line chemotherapy with docetaxel and cisplatin in metastatic breast cancer
401
First-line management of paroxysmal supraventricular tachycardia
402
First-line tuberculosis therapy and drug-resistant Mycobacterium tuberculosis in prisons
403
First-mover advantages and path dependence
404
First-mover advantages in regimes of weak appropriability: the case of financial services innovations
405
First-mover and incumbency advantages in mobile telecommunications
406
First-mover disadvantages with idiosyncratic consumer tastes along unobservable characteristics
407
First-movers, non-movers, and social gains from subsidising entry in markets for nature-based recreational goods
408
First-Order All-Pass Filter Canonical in the Number of Resistors and Capacitors Employing a Single DDCC
409
First-order approximation for canard periodic orbits in a van der Pol electronic oscillator Original Research Article
410
First-order catchment mass balance during the wet season in the Panama Canal Watershed
411
First-order Chapman–Enskog velocity distribution function in a granular gas
412
First-order chiral phase transition from a six-fermion instanton interaction Original Research Article
413
First-order coherent THz optical sideband generation from asymmetric QW intersubband transitions
414
First-order conditional moment closure modeling of turbulent, nonpremixed hydrogen flames
415
First-order conditional moment closure modeling of turbulent, nonpremixed methane flames
416
First-order definitions of rational functions and -integers over holomorphy rings of algebraic functions of characteristic 0
417
First-order derivative resolution of overlapped PAH peaks with common mass spectra in gas chromatography–mass spectrometry
418
First-order differential equation models with estimable parameters as functions of environmental variables and their application to a study of vascular development in young hybrid aspen stems
419
First-order differential inclusions with nonlocal initial conditions Original Research Article
420
First-order differential sensitivity analysis of a nuclear safety system by Monte Carlo simulation
421
First-order differential sensitivity analysis of a nuclear safety system by Monte Carlo simulation
422
First-order dissolution rate law and the role of surface layers in glass performance assessment
423
First-order feasibility analysis of a space suit radiator concept based on estimation of water mass sublimation using Apollo mission data Original Research Article
424
First-order flotation kinetics models and methods for estimation of the true distribution of flotation rate constants
425
First-order focusing parallel electron energy magnetic sector analyzer designs
426
First-order focusing parallel electron energy magnetic sector analyzer designs
427
First-Order Formulation for Functionally Graded Stiffened Cylindrical Shells Under Axial Compression
428
First-order functional difference equations with nonlinear boundary value problems
429
First-order Gِdel logics
430
First-order generalised beam theory for arbitrary orthotropic materials
431
First-order hybrid Petri nets. An application to distributed manufacturing systems
432
First-order hybrid Petri nets: a model for optimization and control
433
First-order hyperbolic form of velocity-stress equations for waves in elastic solids with hexagonal symmetry
434
First-order hyperbolic pseudodifferential equations with generalized symbols ✩
435
First-order hyperpolarizabilities of octupolar aromatic molecules: symmetrically substituted triazines
436
First-order hyperpolarizability of oligo-acene derivatives by hyper-Rayleigh scattering
437
First-order hyperpolarizability of pyridinium N-phenolate betaine dye: Ab initio study
438
First-order hyperpolarizability of ZnS nanocrystal quantum dots studied by hyper-Rayleigh scattering Original Research Article
439
First-order imprinted organic distributed feedback lasers
440
First-order improvement method for the problems of optimal control of logic-dynamic systems Original Research Article
441
First-order impulsive ordinary differential equations with anti-periodic and nonlinear boundary conditions Original Research Article
442
First-order impulsive ordinary differential equations with advanced arguments
443
First-order intensional logic Original Research Article
444
First-order intermolecular interaction energies from Kohn–Sham orbitals
445
First-order intertwining operators and position-dependent mass Schrödinger equations in d dimensions
446
First-order kinetic approximation for a reactive gas mixture
447
First-order kinetic gas generation model parameters for wet landfills
448
First-Order Lagrangians and Path-Integral Quantization in the t–J Model
449
First-order logic — The unity of fuzziness and randomness
450
First-Order Logic with Two Variables and Unary Temporal Logic
451
First-order logical filtering Original Research Article
452
First-order Markov chain approach to wind speed modelling
453
First-Order Material Effects in Gyromagnetic Systems
454
First-order optimal designs for non-linear models
455
First-order optimal line-of-sight guidance for stationary targets
456
First-order optimal reduced-delay sample-data holds
457
First-order optimality conditions for two classes of generalized nonsmooth semi-infinite optimization
458
First-Order Ordinary Differential Equations with Several Bounded Separate SolutionsU
459
First-Order Performance Prediction of Cache Memory with Wafer-Level3D Integration
460
First-order periodic impulsive semilinear differential inclusions: Existence and structure of solution sets
461
First-order perturbation solutions of liquid pool spreading with vaporization
462
First-order perturbative approach to charged boson stars
463
First-order phase transition in a stiff polymer chain
464
First-order phase transition in cubic ice
465
First-order phase transition in ferroelectric superlattice described by the transverse Ising model
466
First-order phase transition of the tethered membrane model on spherical surfaces Original Research Article
467
First-order phase transition of triangulated surfaces on a spherical core
468
First-order phase transitions and integrable field theory. The dilute q-state Potts model Original Research Article
469
First-order phase transitions in ferroelectric films
470
First-order phase transitions: equivalence between bimodalities and the Yang–Lee theorem
471
First-order photon interference of a single photon from a single quantum dot
472
First-order probabilistic harmonic power flow
473
First-order queries on databases embedded in an infinite structure
474
First-order radiative corrections to polarized muon decay spectrum
475
First-order random coefficient integer-valued autoregressive processes
476
First-order reliability analysis of slope considering multiple failure modes
477
First-Order Reliability Method for Probabilistic Liquefaction Triggering Analysis Using CPT
478
First-order reversal curve (FORC) diagrams for pseudo-single-domain magnetites at high temperature
479
First-order reversal curve (FORC) diagrams of magnetic mixtures: Micromagnetic models and measurements
480
First-order rules for nonsmooth constrained optimization Original Research Article
481
First-order seasonal autoregressive processes with periodically varying parameters
482
First-order sensitivity analysis of models with time-dependent parameters: an application to PAN and ozone
483
First-order serial correlation in seemingly unrelated regressions
484
First-order shear deformation plate models for functionally graded materials
485
First-order side channel attacks on Zhang’s countermeasures
486
First-order spin-Peierls transition in S=1 antiferromagnetic Heisenberg chains Original Research Article
487
First-order statistics of human stabilogram
488
First-order symmetry of weak-field partial thermoremanence in multi-domain (MD) ferromagnetic grains: 2. Implications for Thellier-type palaeointensity determination
489
First-order symmetry of weak-field partial thermoremanence in multi-domain ferromagnetic grains. 1. Experimental evidence and physical implications
490
First-order system least squares (FOSLS) for coupled fluid-elastic problems
491
First-order system least squares and the energetic variational approach for two-phase flow
492
First-order system least-squares (FOSLS) for modeling blood flow
493
First-order theories of subgroups of divisible Hahn products Original Research Article
494
First-order thermal model of commercial EDLCs
495
First-order three-point boundary value problems at resonance
496
First-order t-norm based fuzzy logics with truth-constants: Distinguished semantics and completeness properties
497
First-order transition features of the triangular Ising model with nearest- and next-nearest-neighbor antiferromagnetic interactions
498
First-order transition in frustrated Yb2Ti2O7 without long-range order
499
First-order transition in helimagnetic systems with Heisenberg spins
500
First-order transition in the l-component spin model with Gaussian random field
501
First-order transitions from singly peaked distributions
502
First-order transitions in a two-dimensional nonequilibrium replicator model
503
First-order vortex phase transition in κ-type BEDT-TTF organic superconductors
504
First-order zig-zag sublaminate plate theory and finite element model for laminated composite and sandwich panels
505
First-order, buckling and post-buckling behaviour of GFRP pultruded beams. Part 1: Experimental study
506
First-order, buckling and post-buckling behaviour of GFRP pultruded beams. Part 2: Numerical simulation
507
First-order-like magnetic transition in manganite oxide La0.7Ca0.3MnO3
508
First-pass metabolism of ethanol in human beings: effect of intravenous infusion of fructose
509
First-Pass Renal Perfusion Imaging Using MS-325, an Albumin-Targeted MRI Contrast Agent
510
First-passage failure and its feedback minimization of quasi-partially integrable Hamiltonian systems
511
First-passage failure of a business cycle model under time-delayed feedback control and wide-band random excitation
512
First-passage failure of preisach hysteretic systems
513
First-passage failure of quasi linear systems subject to multi-time-delayed feedback control and wide-band random excitation
514
First-passage failure of quasi-integrable Hamiltonian systems under time-delayed feedback control
515
First-passage failure of quasi-non-integrable-Hamiltonian systems
516
First-passage probability, jump models, and intra-horizon risk
517
First-passage problem for strong nonlinear stochastic dynamical systems
518
First-passage problem of strongly nonlinear stochastic oscillators with external and internal resonances
519
First-passage study and stationary response analysis of a BWB hysteresis model using quasi-conservative stochastic averaging method
520
First-passage time for stability analysis of the Kaldor model
521
First-passage time of an inverted pendulum subject to high frequency harmonic and Gaussian white noise excitations
522
First-passage time of quasi-non-integrable-Hamiltonian system
523
First-passage time statistics of Markov gamma processes
524
First-passage-time location function: Application to determine first-passage-time densities in diffusion processes
525
First-passage-time transfer functions for groundwater tracer tests conducted in radially convergent flow
526
First-person approaches in neuroscience of consciousness: Brain dynamics correlate with the intention to act
527
First-personal self-reference and the self-as-subject
528
First-price auctions without affiliation
529
FIRST-PRINCIPLE ANALYSIS FOR ELECTROMAGNETIC EIGEN MODES IN AN OPTICAL METAMATERIAL SLAB
530
First-principle analysis of the dissociative adsorption of formic acid on rutile TiO 110/
531
First-principle analysis of the electronic and optical properties of boron and nitrogen doped carbon mono-layer graphenes
532
First-principle calculation and quasi-harmonic Debye model prediction for elastic and thermodynamic properties of Bi2Te3
533
First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H-Ar Case
534
First–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals
535
First-principle Calculation of the Properties of Ti3SiC2
536
First-principle calculation of yield stress anomaly of Ni3Al-based alloys
537
First-principle calculation on the electronic structure of the molecule-based ferromagnet Co[P(CN)2]2 and M[N(CN)2]2 (M = Co, Ni)
538
First-principle calculation on the structural stability of CeAg
539
First-principle calculations analysis of ELNES splitting for Mn3O4 spinels related to atomic local symmetry
540
First-principle calculations analysis of ELNES splitting for Mn3O4 spinels related to atomic local symmetry
541
First-principle calculations of anomalous spin-state excitation in LaCoO3
542
First-principle calculations of C2H4 adsorption on Pd–Au (001) slab
543
First-principle calculations of elastic and electronic properties of the filled skutterudite CeFe4P12
544
First-principle calculations of structural, elastic and thermodynamic properties of Fe–B compounds
545
First-principle calculations of structural, electronic and optical properties of BaHfxTi1−xO3
546
First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure
547
First-principle calculations of the elastic properties of semiconductors
548
First-principle calculations of the thermal properties of SrTiO3 and SrO(SrTiO3)n (n=1,2)
549
First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
550
First-principle investigation of Jahn–Teller distortion and topological analysis of chemical bonds in LiNiO2
551
First-principle investigation of the formation of Cs dimer chains upon adsorption on InAs(110)
552
First-principle investigation of thiophene adsorption on TM (Ni/Co/Mn)-doped (ZnO)15 nanotube
553
First-principle investigations of CaO (1 0 0) surface and adsorption of H2O on CaO (1 0 0)
554
First-principle investigations of N doping in LiFePO4
555
First-Principle Kinetic Modeling of the 1-Chloroethyl Unimolecular Decomposition Reaction
556
First-principle modeling of gold adsorption on BeO (0001)
557
First-principle molecular dynamics study of the structural and electronic properties of liquid and amorphous Ni–Al alloys
558
First-principle molecular-dynamics simulations of the sticking of Ga and N gas-phase atoms on wurtzite GaN surfaces Original Research Article
559
First-principle molecular-dynamics study of hydrogen adsorption on an aluminum-doped carbon nanotube
560
First-principle path integral study of DNA under hydrodynamic flows
561
First-principle prediction of half-metallic ferrimagnetism of the Heusler alloys Mn2CoZ (Z = Al, Ga, Si, Ge) with a high-ordered structure
562
First-principle prediction of half-metallic properties for the Heusler alloys V2YSb (Y = Cr, Mn, Fe, Co)
563
First-principle studies of Al–Ru intermetallic compounds
564
First-principle studies of Ca–X (X=Si,Ge,Sn,Pb) intermetallic compounds
565
First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon
566
First-principle studies of properties of ternary layered M2PbC (M = Ti, Zr and Hf)
567
First-principle studies of structural and electronic properties of layered B3C10N3
568
First-principle studies of the stability, electronic and elastic properties of trigonal-type M2N (M=Cr, V, Nb and Ta)
569
First-principle studies of the structural, electronic and optical properties of the intermetallics semiconducting compounds RuAl2, RuGa2 and OsAl2
570
First-principle studies on the conductive behaviors of Ga, N single-doped and Ga–N codoped ZnO
571
First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis
572
First-principle study for full-Heusler compounds V2YAl (Y = V, Cr, Mn, Fe, Co, Ni) and a discussion to Slater–Pauling rule
573
First-principle study of adhesion, wetting and bonding on Al/Al3V(001) interface
574
First-principle study of B1-like thorium carbide, nitride and oxide
575
First-principle study of C 1s core-level shifts in amorphous carbon
576
First-principle study of electronic properties of Ti3Si1−xAlxC2 solid solutions Original Research Article
577
First-principle study of energy band structure of armchair graphene nanoribbons
578
First-principle study of full Heusler using PBE0 hybrid functional
579
First-principle study of interfacial properties of Ni–Ni3Si composite
580
First-principle study of magnetic, elastic and thermal properties of full Heusler Co2MnSi
581
First-principle study of Mn adsorption on ZnO surfaces: Structural and magnetic properties
582
First-principle study of nitrogen incorporation in amorphous carbon Original Research Article
583
First-principle study of phase stability, electronic structure and thermodynamic properties of cadmium sulfide under high pressure Original Research Article
584
First-principle study of structural and electronic properties of ternary layered Ta2AlC Original Research Article
585
First-principle study of structural, electronic and elastic properties of beryllium chalcogenides BeS, BeSe and BeTe
586
First-principle study of the atomic structure and magnetic properties of ultrathin Ni films on Cu(001) substrate
587
First-principle study of the effects of Nb and Ti doping on the dehydrogenation properties of Ca(BH4)2
588
First-principle study of the electronic structure and magnetic properties of CeRu2Al2B
589
First-principle study of the hydrogen bonds in a thin film of phthalocyanine molecules
590
First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)2CuBr4
591
First-principle study on structural, elastic and electronic properties of rare-earth intermetallic compounds: TbCu and TbZn
592
First-principle study on substitution of Cu or P into Ni–Sn intermetallic compounds
593
First-principle study on the chromium doping effect on the crystal structure of metallic VO2
594
First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC
595
First-principle study the piezoelectricity of a new quartz-type crystal BaZnO2
596
First-principle theoretical study on the electronic properties of SiO2 models with hydrogenated impurities and charges
597
First-principles aided thermodynamic modeling of the Nb–Re system
598
First-principles analysis of cation segregation at grain boundaries in α-Al2O3 Original Research Article
599
First-principles analysis of optical absorption edge in pure and fluorine-doped SiO2 glass
600
First-principles analysis of the adsorption of aluminum and chromium atoms on the HfC (0 0 1) surface
601
First-principles analysis on proton diffusivity in La3NbO7
602
First-principles and experimental studies of impurity doping into Mg2Si
603
First-principles and Monte Carlo combinational study on Zn1−xCoxO diluted magnetic semiconductor
604
First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
605
First-principles approach to the electron transport and applications for devices based on carbon nanotubes and ultrathin oxides Original Research Article
606
First-principles APW + LO calculations and X-ray spectroscopy studies of the electronic structure of Zr6FeAl2
607
First-principles assessment of hydrogen absorption into FeAl and Fe3Si: Towards prevention of steel embrittlement Original Research Article
608
First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride
609
First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride
610
First-principles based investigation on effects of magnetism on lattice dynamics in Fe72Pd28 alloy
611
First-principles based kinetic model for the hydrogenation of toluene
612
First-principles based kinetic modeling of effect of hydrogen on growth of carbon nanotubes Original Research Article
613
First-principles based modeling of hydrogen permeation through Pd–Cu alloys
614
First-principles based modelling of ferroelectrics
615
First-principles based phenomenological study of Ni nanocubes: The effects of nanostructuring on carbon poisoning of Ni(0 0 1) nanofacets
616
First-principles calculation aided thermodynamic modeling of the Mo–Re system
617
First-principles calculation of atomic structure and electrochemical potential of Li1+xV3O8
618
First-principles calculation of compensated (2N, W) codoping impacts on band gap engineering in anatase TiO2
619
First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3 Original Research Article
620
First-principles calculation of defect formation energy in chalcopyrite-type CuInSe2, CuGaSe2 and CuAlSe2 Original Research Article
621
First-principles calculation of electronic structure and microwave dielectric properties of Fe-doped o-Cr7C3
622
First-principles calculation of exchange force on a magnetic Fe surface
623
First-principles calculation of field emission from adsorbed atom on metallic electrode
624
First-principles calculation of image topological invariants within the FP-LAPW formalism Original Research Article
625
First-principles calculation of L10 -disorder phase equilibria for Fe–Ni system
626
First-principles calculation of L10 -disorder phase equilibria for Fe–Ni system
627
First-principles calculation of L10-disorder phase diagram in Fe---Pt system within the first and second nearest neighbor pair interaction energies
628
First-principles calculation of L10-disorder phase diagram in FePt system within the first and second nearest neighbor pair interaction energies
629
First-principles calculation of lattice stability of C15–M2R and their hypothetical C15 variants (M=Al, Co, Ni; R=Ca, Ce, Nd, Y)
630
First-principles calculation of lattice stability of C15–M2R and their hypothetical C15 variants (M=Al, Co, Ni; R=Ca, Ce, Nd, Y)
631
First-principles calculation of optical absorption spectra in conjugated polymers: role of electron–hole interaction
632
First-principles calculation of particle formation in emulsion polymerization: pseudo-bulk systems
633
First-principles calculation of structural energetics of Al-TM (TM = Ti, Zr, Hf) intermetallics
634
First-principles calculation of structural energetics of Al–TM (TM = Ti, Zr, Hf) intermetallics Original Research Article
635
First-principles calculation of structural stability of alkali-atom adsorbed metal surfaces
636
First-principles calculation of superconductivity in hole-doped LiBC: Through partial substitution of B or C atoms
637
First-Principles Calculation of the Air–Water Second Virial Coefficient
638
First-principles calculation of the dynamical and thermodynamic properties of LaNi5
639
First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd
640
First-principles calculation of the electronic structure and energy loss near edge spectra of chiral carbon nanotubes
641
First-principles calculation of the electronic structure of HfTe5
642
First-principles calculation of the electronic structure of the stoichiometric pyrite FeS2(1 0 0) surface (No. 03-11)
643
First-principles calculation of the KLL Auger transition energy in 3d transition metals
644
First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code Original Research Article
645
First-principles calculation on adhesions of Ni/Al2O3 and Ni/ZrO2 interfaces
646
First-principles calculation on diffusion of Si adatoms on H/Si(001)-(2×1) surface
647
First-principles calculation on free energy of precipitate nucleation
648
First-principles calculation on free energy of precipitate nucleation
649
First-principles calculation on phase stability and metallization in GeH4 under pressure
650
First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO Original Research Article
651
First-principles calculation on the magnetic and electronic properties of iron sulfur compound
652
First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys
653
First-principles calculations and thermodynamic modeling of Cs–In system
654
First-principles calculations and thermodynamic modeling of Cs–In system
655
First-principles calculations and thermodynamic modeling of the Al–Pt binary system
656
First-principles calculations and thermodynamic modeling of the Ni–Mo system
657
First-principles calculations and thermodynamic modeling of the Ni–Mo system
658
First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system
659
First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems
660
First-principles calculations and thermodynamic modeling of the V–Zr system
661
First-principles calculations and thermodynamic re-modeling of the Hf–W system
662
First-principles calculations as a tool for structure validation in electron crystallography
663
First-principles calculations assisted thermodynamic assessment of the Pt–Ga–Ge ternary system
664
First-principles calculations assisted thermodynamic assessment of the Pt–Ga–Ge ternary system
665
First-principles calculations for geometrical structures and electronic properties of Si-doped TiO2
666
First-principles calculations for Li insertion into InSb
667
First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys
668
First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys
669
First-principles calculations for SrTiO3(1 0 0) surface structure
670
First-principles calculations for stability of atomic structures of Al-rich AlX (X=Sc–Zn) alloys, including AlMn quasicrystal: I. Solution energies of X in Al
671
First-principles calculations for stability of atomic structures of Al-rich AlX (X=Sc–Zn) alloys, including AlMn quasicrystal: II. Medium-ranged interactions of X pairs in Al
672
First-principles calculations for structural phase transition of LixFeS2 Original Research Article
673
First-principles calculations for VxOy grown on Pd(1 1 1)
674
First-principles calculations for VxOy grown on Pd(1 1 1)
675
First-principles calculations in processing of nuclear resonance spectra
676
First-principles calculations of 4f–5d optical absorption spectra in BaMgAl10O17:Eu
677
First-principles calculations of a corrugated anatase TiO2 surface
678
First-principles calculations of Ag addition on the diffusion mechanisms of Cu–Fe alloys
679
First-principles calculations of ammonia decomposition on Ni(110) surface
680
First-principles calculations of ammonia decomposition on Ni(110) surface
681
First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties
682
First-principles calculations of C diffusion through the surface and subsurface of Ag/Ni(1 0 0) and reconstructed Ag/Ni(1 0 0)
683
First-principles calculations of Cd1−xZnxS doped with alkaline earth metals for photocatalytic hydrogen generation
684
First-principles calculations of contact effect on quantum transport in carbon nanotubes
685
First-principles calculations of elastic and thermodynamic properties of the four main intermetallic phases in Al–Zn–Mg–Cu alloys
686
First-principles calculations of electronic and magnetic properties of carbon doped TiO2 clusters
687
First-principles calculations of electronic and optical properties of lead-free KTa1−xNbxO3 under high pressure
688
First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center
689
First-principles calculations of electronic structures and optical properties of group-IIIA elements doped wurtzite CdS
690
First-principles calculations of electronic, optical and elastic properties of Ba2MgWO6 double perovskite Original Research Article
691
First-principles calculations of electronic, optical and elastic properties of ZnAl2S4 and ZnGa2O4 Original Research Article
692
First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in the Cr–Fe–W system
693
First-principles calculations of energies of impurities and doping effects at grain boundaries in nickel
694
First-principles calculations of energies of impurities and doping effects at grain boundaries in nickel
695
First-principles calculations of equilibrium Mg isotope fractionations between garnet, clinopyroxene, orthopyroxene, and olivine: Implications for Mg isotope thermometry
696
First-principles calculations of ethanethiol adsorption and decomposition on GaN (0 0 0 1) surface
697
First-principles calculations of finite-temperature elastic properties of Ti2AlX (X = C or N)
698
First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al–Cu–Mg system
699
First-principles calculations of Ga adatom structures for Ge(111) and Si(111) surfaces
700
First-principles calculations of generalized stacking fault energy in Mg alloys with Sn, Pb and Sn+Pb dopings
701
First-principles calculations of ground-state and high-pressure phase of magnesium telluride
702
First-principles calculations of half-metallic zinc-blende type superlattices
703
First-principles calculations of hydrogen molecule adsorption on Ti (0 0 0 1)-(2 × 1) surface
704
First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model Original Research Article
705
First-principles calculations of LaNi4Al–H solid solution and hydrides
706
First-principles calculations of LaNi4Al–H solid solution and hydrides Original Research Article
707
First-principles calculations of magnetic, electronic and optical properties of binary GaN and ternary CrGaN, CuGaN
708
First-principles calculations of mechanical and thermodynamic properties of the Laves C15-Mg2RE (RE = La, Ce, Pr, Nd, Pm, Sm, Gd)
709
First-principles calculations of mechanical and thermodynamic properties of YAlO3
710
First-principles calculations of MnB4, TcB4, and ReB4 with the MnB4-type structure
711
First-principles calculations of N2O adsorption and decomposition on GaN (0 0 0 1) surface
712
First-principles calculations of optical absorption spectra of atoms in the vacuum and crystals
713
First-principles calculations of optical properties of Titanium nanochains
714
First-principles calculations of oxygen vacancies and cerium substitution in lutetium pyrosilicate
715
First-principles calculations of parameters of electron-vibrational interaction and estimations of Jahn–Teller stabilization energy for Cr3+ ion in elpasolites
716
First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons
717
First-principles calculations of phase stability in the Ti–Zr–Si ternary system
718
First-principles calculations of phase transition and bulk modulus of PtC
719
First-principles calculations of phase transition, elasticity, and thermodynamic properties for TiZr alloy
720
First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds
721
First-principles calculations of positron lifetimes of lattice defects induced by hydrogen absorption
722
First-principles calculations of pressure-induced phase transformation in AlN and GaN
723
First-principles calculations of pure elements: Equations of state and elastic stiffness constants
724
First-principles calculations of second-order optical response functions in chalcopyrite semiconductors Original Research Article
725
First-principles calculations of step formation energies and step interactions on TiN(0 0 1)
726
First-principles calculations of structural and thermodynamic properties of Y 3Al5O12
727
First-principles calculations of structural energetics of Cu–TM (TM = Ti, Zr, Hf) intermetallics Original Research Article
728
First-principles calculations of structural properties and lattice dynamics in ZnSexTe1−x alloys
729
First-principles calculations of structural properties of GaN : V
730
First-principles calculations of structural, elastic and electronic properties of CsCaF3 compound
731
First-principles calculations of structural, elastic and electronic properties of Nb2SnC under pressure
732
First-principles calculations of structural, elastic and electronic properties of TaB2 with AlB2 structure under high pressure
733
First-principles calculations of structural, electronic and elastic properties of Ca2MgSi2O7
734
First-principles calculations of structural, electronic and optical properties of tetragonal SnO2 and SnO
735
First-principles calculations of structural, electronic, and elastic properties of MgZrSi2O7
736
First-principles calculations of structural, electronic, and optical absorption properties of CaCO3 Vaterite
737
First-principles calculations of structural, electronic, optical, elastic properties and microscopic crystal field effects in Rb2CrF6
738
First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds
739
First-principles calculations of the adsorption and dissociation of PH3 on Si(0 0 1)-(2×1)
740
First-principles calculations of the adsorption and dissociation of PH3 on Si(0 0 1)-(2×1)
741
First-principles calculations of the dielectric properties of perovskite-type materials
742
First-principles calculations of the elastic constants of Fe–Pt alloys
743
First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds
744
First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17 Original Research Article
745
First-principles calculations of the electronic structure and Mِssbauer parameters of Sb-doped
746
First-principles calculations of the electronic structure and optical properties of K1−xNaxTaO3 (x=0, 0.25, 0.5, 0.75, 1)
747
First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs
748
First-principles calculations of the far-infrared absorption spectrum of 4′-dimethylamino-N-methyl-4-stilbazolium tosylate
749
First-principles calculations of the mechanical and electronic properties of Fe–W–C ternary compounds
750
First-principles calculations of the palladium(II) acetylacetonate crystal structure
751
First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium
752
First-principles calculations of the structural and elastic properties of OsSi2 at high pressure
753
First-principles calculations of the structural and elastic properties of β-FeSi2 at high-pressure
754
First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces
755
First-principles calculations of the structural and electronic properties of the III-nitrides-based superlattices
756
First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods Original Research Article
757
First-principles calculations of the structural, electronic and elastic properties of ZnWO4 and CdWO4 single crystals at the ambient and elevated pressure
758
First-principles calculations of the structural, electronic and optical properties of CuGaS2 and AgGaS2
759
First-principles calculations of the thermal stability of Ti3SiC2(0001) surfaces
760
First-principles calculations of the thermodynamic mixing properties of arsenic incorporation into pyrite and marcasite
761
First-principles calculations of the V3+ absorption spectra in LiAlO2 and LiGaO2
762
First-principles calculations of the vacancy defects in BiOF as cathode materials for Li-ion batteries
763
First-principles calculations of the YBa2Cu3O7/PrBa2Cu3O7 interface Original Research Article
764
First-principles calculations of the Youngʹs modulus of double wall boron-nitride nanotubes
765
First-principles calculations of the Zn-Zr system
766
First-principles calculations of the Zn–Zr system Original Research Article
767
First-principles calculations of vacancy–solute element interactions in body-centered cubic iron Original Research Article
768
First-principles calculations of vibrational and thermodynamical properties of rare-earth diborides
769
First-principles calculations of water dissociation on the oxygen-deficient (010) surface of Fergusonite-type LaNbO4 crystal
770
First-principles calculations of zinc-blende GeC(0 0 1) surfaces
771
First-principles calculations of Zn substitutions in Cu6Sn5
772
First-principles calculations of β″-Mg5Si6/α-Al interfaces Original Research Article
773
First-principles calculations on Al/AlB2 interfaces
774
First-principles calculations on bcc–hcp transition of titanium
775
First-principles calculations on bcc–hcp transition of titanium
776
First-principles calculations on crystal structure and physical properties of rhenium dicarbide
777
First-principles calculations on elasticity of under pressure
778
First-principles calculations on finite temperature elastic properties of B2-AlRE (RE = Y, Tb, Pr, Nd, Dy) intermetallics
779
First-principles calculations on Hg-doped anatase TiO2 with and without O vacancy
780
First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite
781
First-principles calculations on mechanical and elastic properties of 2H- and 3R-WS2 under pressure
782
First-principles calculations on Mg/Al2CO interfaces
783
First-principles calculations on Mg/Al4C3 interfaces
784
First-principles calculations on phase transition and elasticity of CdO under pressure
785
First-principles calculations on structural, magnetic and electronic properties of oxygen doped BiF3
786
First-principles calculations on sulfur interacting with ternary Pd–Ag-transition metal alloy membrane alloys
787
First-principles calculations on surface hydroxyl impurities in BaF2
788
First-principles calculations on the crystal and electronic structures of LaNi4.5Al0.5H6−xHex (, 0.5 and 1)
789
First-principles calculations on the crystal, electronic structures and elastic properties of Ag-rich γ′ phase approximates in Al–Ag alloys
790
First-principles calculations on the curvature evolution and cross-linkage in carbon nitride
791
First-principles calculations on the electronic structure and cohesive properties of titanium stannides
792
First-principles calculations on the electronic structure of FeS
793
First-principles calculations on the electronic structure of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys
794
First-principles calculations on the Jahn–Teller distortion in layered LiMnO2
795
First-principles calculations on the mechanical properties of niobium nitrides
796
First-principles calculations on the open end of single-walled AlN nanotubes
797
First-principles calculations on the pressure induced zircon-type to scheelite-type phase transition of CaCrO4
798
First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride
799
First-principles calculations on the structural evolution of solid fullerene-like CPx
800
First-principles calculations on TiO2 doped by N, Nd, and vacancy
801
First-principles calculations reveal the n-type doping difficulties of group IIIA elements in zinc blende ZnS
802
First-principles characterisation of new ternary heterodiamond BC2N phases
803
First-principles comparative study of the pressure-induced phase transition of NaSbO3 and NaBiO3
804
First-principles comparison of the cubic and tetragonal phases of
805
First-principles computation of mantle materials in crystalline and amorphous phases
806
First-principles computation of material properties: the ABINIT software project
807
First-principles computation of second-order elastic constants and equations of state for tetragonal BaTiO3
808
First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties Original Research Article
809
First-principles density functional theory study of phase transformations in NbCr2 and TaCr2 Original Research Article
810
First-principles density-functional calculations on the field emission properties of BN nanocones
811
First-principles derivation of reactive transport modeling parameters for particle tracking and PDE approaches
812
First-principles determination of possible geometries in cis-polyacetylene
813
First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I)
814
First-principles determination of the enthalpy of formation of Mn–Si phases
815
First-principles determination of the ground-state structure of Mg(BH4)2
816
First-principles DFT study of the structural, electronic and vibrational properties of azidopentazole
817
First-principles DFT + U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane)
818
First-principles elastic and bonding properties of barium chalcogenides
819
First-principles elastic constants and electronic structure of beryllium chalcogenides BeS, BeSe and BeTe
820
First-principles electronic structure of copper phthalocyanine (CuPc)
821
First-principles electronic structure of light-emitting and transport materials: Zinc(II)2-(2-hydroxyphenyl)benzothiazolate
822
First-principles electronic-structure calculations on the stability and oxygen conductivity in Ba0.5Sr0.5Co0.8Fe0.2O3−δ
823
First-principles energetics of hydrogen traps in α-Fe: Point defects Original Research Article
824
First-principles energy band calculation for CaBi2O4 with monoclinic structure
825
First-principles energy band calculation for undoped and N-doped InTaO4 with layered wolframite-type structure Original Research Article
826
First-principles energy band calculation for undoped and S-doped TiO2 with anatase structure Original Research Article
827
First-principles equation of state and phase stability of niobium pentoxide
828
First-principles evaluation of the effect of alloying elements on the lattice parameter of a 23Cr25NiWCuCo austenitic stainless steel to model solid solution hardening contribution to the creep strength
829
First-principles evaluations of dielectric constants for ultra-thin semiconducting films
830
First-principles FP-LAPW calculations and X-ray spectroscopy studies of the electronic structure of Zr3V3O and Zr3V3O0.6 oxides Original Research Article
831
First-principles generalized gradient approximation (GGA) + Ud + Up studies of electronic structures and optical properties in cubic HfO2
832
First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al
833
First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al Original Research Article
834
First-principles GW–BSE excitations in organic molecules
835
First-principles intermolecular binding energies in organic molecular crystals
836
First-principles investigation in the Raman and infrared spectra of sp3 carbon allotropes
837
First-principles investigation into structural and magnetic properties of binary graphite 3d-transition metal intercalated compounds (XC6; X = Cr, Mn, Fe) Original Research Article
838
First-principles investigation of adsorption of N2O on the anatase TiO2 (1 0 1) and the CO pre-adsorbed TiO2 surfaces
839
First-principles investigation of BNxP1−x, BNxAs1−x and BPxAs1−x ternary alloys
840
First-principles investigation of CO adsorption on Pt/Ge(0 0 1)-(4 × 2)
841
First-principles investigation of Co wires at Pt(1 1 1) step-edges
842
First-principles investigation of Cr doping effects on the structural, magnetic and electronic properties in
843
First-Principles Investigation of Density of States and Electron Density in Wurtzite In0.5 Ga0.5 N Alloys with GGA-PBEsol Method
844
First-principles investigation of dual substitutional impurity-induced electronic structural modulation of PbTe on cationic and anionic sites Original Research Article
845
First-principles investigation of elastic and thermodynamic properties of SiCN under pressure
846
First-principles investigation of electronic structure and transport properties of CoSb3 under different pressures
847
First-principles investigation of electronic structure and transport properties of the filled skutterudite LaFe4Sb12 under different pressures
848
First-principles investigation of electronic, mechanical and thermodynamic properties of L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases Original Research Article
849
First-principles investigation of equilibrium isotopic fractionation of O- and Si-isotopes between refractory solids and gases in the solar nebula
850
First-principles investigation of functionalization-defects on silicon surfaces
851
First-principles investigation of H2O on HfO2 (1 1 0) surface
852
First-principles investigation of lattice constants and bowing parameter in ZnSxSe1−x alloys
853
First-principles investigation of Li ion diffusion in Li2FeSiO4
854
First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12
855
First-principles investigation of mechanical and thermodynamic properties of the rare earth intermetallic YbAl3 under pressure
856
First-principles investigation of mechanical, electronic and optical properties of Al3Sc intermetallic compound under pressure
857
First-principles investigation of Mg(AlH4)2 complex hydride
858
First-principles investigation of Mg2Ni phase and high/low temperature Mg2NiH4 complex hydrides Original Research Article
859
First-principles investigation of migration barriers and point defect complexes in B2–NiAl
860
First-principles investigation of pressure-induced changes in structural and electronic properties of Y 2C3 superconductor
861
First-principles investigation of R2O3(ZnO)3 (R=Al, Ga, and In) in homologous series of compounds
862
First-principles investigation of Sn1−xSix/Si(1 1 1) and Sn1−xPbx/Si(1 1 1) surfaces
863
First-principles investigation of structural and electronic properties of MgCu2 Laves phase under pressure
864
First-principles investigation of structural phase transitions and electronic properties of CuGaSe2 up to 100 GPa
865
First-principles investigation of structural stability, mechanical properties and electronic structure of Ru1−xRexB2 and Re1−xRuxB2 borides
866
First-principles investigation of structural, electronic and dynamical properties in ScAuSn alloy
867
First-principles investigation of the Al–Si–Sr ternary system: Ground state determination and mechanical properties
868
First-principles investigation of the binary intermetallics in Mg–Al–Sr alloy: Stability, elastic properties and electronic structure
869
First-principles investigation of the concentration-dependent phase transition of alloys
870
First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCC Fe
871
First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys Original Research Article
872
First-principles investigation of the elastic, electronic, and thermodynamic properties of a nitrogen-doped (Ti0.75W0.25)C solid solution
873
First-principles investigation of the electronic and lattice vibrational properties of Mg2C
874
First-principles investigation of the electronic and magnetic properties of ZnO nanosheet with intrinsic defects
875
First-principles investigation of the electronic properties of niobium and molybdenum mononitride surfaces
876
First-principles investigation of the electronic structure and magnetic properties of multiferroic PrMn2O5
877
First-principles investigation of the interaction between endohedral metallo [60] fullerene with glycine amino acid
878
First-principles investigation of the intrinsic defects in Ti3SiC2 Original Research Article
879
First-principles investigation of the mechanical, electronic and thermophysical properties of Q-phase in Al–Mg–Si–Cu alloys
880
First-principles investigation of the Ni–Fe–Al system
881
First-principles investigation of the Raman spectroscopy of perovskite-like crystal K3B6O10Cl
882
First-principles investigation of the structural and electronic properties of Cu6−xNixSn5 (x = 0, 1, 2) intermetallic compounds
883
First-principles investigation of the structural, electronic and elastic properties of MgxAl4−xSr (x = 0, 0.5, 1) phases
884
First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides
885
First-principles investigation of the structure and synergistic chemical bonding of Ag and Mg at the Al | Ω interface in a Al–Cu–Mg–Ag alloy Original Research Article
886
First-principles investigation of the surface structures of Cu(n, n−1, 0) (n=2, 3 and 4) stepped surfaces Original Research Article
887
First-principles investigation of the thermo-physical properties of Ca3Si4
888
First-principles investigation of thiophene adsorption on Ni13 and Zn@Ni12 nanoclusters
889
First-principles investigation on B/N co-doping of ultra small diameter metallic single-walled carbon nanotubes
890
First-principles investigation on diffusion and permeation behaviors of hydrogen isotopes in molybdenum
891
First-principles investigation on dissolution and diffusion of oxygen in tungsten
892
First-principles investigation on high-pressure structural evolution of MnTiO3
893
First-principles investigation on metal tantalum under conditions of electronic excitation
894
First-principles investigation on shear deformation of a TiAl/Ti3Al interface and effects of oxygen
895
First-principles Investigation on Solution Hardening of Interstitial Impurity Elements (O, N) in gamma-TiAl
896
First-principles investigation on the corrosion resistance of rare earth disilicates in water vapor
897
First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os)
898
First-principles investigation on the electronic structures of intercalated fullerenes M3N@C80 (M = Sc, Y, and lanthanides)
899
First-principles investigation on the phase stability and chemical bonding of phase-change random alloys
900
First-principles investigation on the structural stability of methane and ethane clathrate hydrates
901
First-principles investigations of elastic, electronic and thermodynamic properties of Al12X (X = Mo, W and Re)
902
First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections
903
First-principles investigations of GaAs(3 1 1)A surface reconstruction—failure of the electron counting model
904
First-principles investigations of iridium low index surfaces Original Research Article
905
First-principles investigations of low-coverage Ca-induced reconstructions on the Si(001) surface
906
First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions
907
First-principles investigations of the band structure and optical properties of -boron
908
First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1−x) alloys Original Research Article
909
First-principles investigations of the Ni3Sn alloy at steam reforming conditions
910
First-principles investigations of the physical properties of binary uranium silicide alloys
911
First-principles investigations of the stability and electronic structure of ZrV2Hx (x=0.5, 1, 2, 3, 4, 6 and 7) Original Research Article
912
First-principles investigations on and oxocarbons
913
First-principles investigations on elastic and thermodynamic properties of zirconium under pressure
914
First-principles investigations on elastic properties of - and - Ta4AlC3
915
First-principles investigations on electronic and elastic properties of YX (X = N, P, As and Sb) under high pressure
916
First-principles investigations on electronic, elastic and thermodynamic properties of ZrC and ZrN under high pressure
917
First-principles investigations on mechanical stability and elastic properties of hexagonal tungsten dinitride under pressure
918
First-principles investigations on Pb–Ba intermetallic compounds
919
First-principles investigations on phase stability and electronic structures of Yb1−xMxAl3 (M = Ho, Er and Tm) alloys
920
First-principles investigations on physical properties of NdN under high pressure Original Research Article
921
First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure
922
First-principles investigations on structural, elastic, thermodynamic and electronic properties of Ni3X (X = Al, Ga and Ge) under pressure
923
First-principles investigations on the crystal, electronic structure and mechanical properties of AlCr2 compound at varying pressures
924
First-principles investigations on the electronic properties and stabilities of low-index surfaces of L12–Al3Sc intermetallic
925
First-principles lattice dynamical study of lanthanum nitride under pseudopotential approximation
926
First-principles lattice dynamical study of ScAs and ScSb at zero and high pressure
927
First-principles lattice dynamics and heat capacity of BiFeO3 Original Research Article
928
First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3
929
First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3
930
First-principles LDA + U calculations investigating the lattice contraction of face-centered cubic Pu hydrides
931
First-principles LDA+U study of magnetism in CuxIn1−xN
932
First-principles modeling of frost accumulation on fan-supplied tube-fin evaporators
933
First-principles modeling of He-clusters in UO2
934
First-principles modeling of high-k gate dielectric materials
935
First-principles modeling of metal layer adsorption on CaF2(1 1 1)
936
First-principles modeling of oligo(ethylene glycol)-terminated and amide group containing alkanethiolates
937
First-principles modeling of sulfate incorporation and 34S/32S isotopic fractionation in different calcium carbonates
938
First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation
939
First-principles molecular dynamics modeling of the LiCl–KCl molten salt system
940
First-principles molecular dynamics of liquid rubidium at low density
941
First-principles molecular dynamics simulation of biased electrode/solution interface
942
First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon
943
First-principles molecular dynamics simulation of O2 reduction on ZrO2 image surface
944
First-principles molecular dynamics simulation of water dissociation on TiO2 (110)
945
First-principles molecular dynamics simulations of uranyl ion interaction at the water/rutile TiO2(110) interface
946
First-principles molecular dynamics simulations of uranyl ion interaction at the water/rutile TiO2(110) interface
947
First-principles molecular dynamics simulations to study the crystal-to-amorphous transition in the Mg–Zn system
948
First-principles molecular dynamics study of CO adsorption on the Si(001) surface
949
First-principles molecular dynamics study of stepwise hydrolysis reactions of Y3 + cations
950
First-principles molecular-dynamics calculations and STM observations of dissociative adsorption of Cl2 and F2 on Si(0 0 1) surface
951
First-principles multi-electron calculations for L2,3 ELNES/XANES of 3d transition metal monoxides
952
First-principles multi-electron calculations for L2,3 ELNES/XANES of 3d transition metal monoxides
953
First-principles multi-electron calculations for L2,3 ELNES/XANES of 3d transition metal monoxides
954
First-principles optical calculations of AsNMg3 and SbNMg3
955
First-principles optical properties of silicon and germanium nanowires
956
First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy
957
First-principles phase stability calculations and estimation of finite temperature effects on pseudo-binary Mg6(PdxNi1−x) compounds
958
First-principles phase stability, magnetic properties and solubility in aluminum–rare-earth (Al–RE) alloys and compounds Original Research Article
959
First-principles phase transition and equation of state of titanium
960
First-principles phonon calculations of thermodynamic properties for ductile rare-earth intermetallic compounds
961
First-principles phonon calculations on the lattice dynamics and thermodynamics of rare-earth intermetallics TbCu and TbZn
962
First-principles prediction of ferroelastic phase transition in AlPO4
963
First-principles prediction of half-metallicity at the low index surfaces of rocksalt KS
964
First-principles prediction of partitioning of alloying elements between cementite and ferrite Original Research Article
965
First-principles prediction of the electronic and magnetic properties of nitrogen-doped ZnO nanosheets
966
First-principles prediction of the equation of state for TcC with rocksalt structure
967
First-principles prediction of the P-V-T equation of state of gold and the 660-km discontinuity in Earths mantle
968
First-principles prediction of the structural and electronic properties of GaxY1−xN compounds
969
First-principles prediction of the transition from graphdiyne to a superlattice of carbon nanotubes and graphene nanoribbons Original Research Article
970
First-principles prediction of yield stress for basal slip in Mg–Al alloys Original Research Article
971
First-principles prediction the effect of lattice deformation on thermoelectric properties of CuGaTe2
972
First-principles predictions of potential hydrogen storage materials: Novel sandwich-type ethylene dimetallocene complexes
973
First-principles predictions on transition from tetrahedron to octahedron, electronic structures and elastic properties of InAs Original Research Article
974
First-principles realization of a van der Waals–Maxwell theory for water
975
First-principles relativistic calculation for 4f–5d transition energy of Ce3+ in various fluoride hosts
976
First-principles rotation–vibration spectrum of water above dissociation
977
First-principles screening of PdCuAg ternary alloys as H2 purification membranes
978
First-principles simulation of phosphorus-selenium systems
979
First-principles simulation of the encapsulation of molecular hydrogen in C120 nanocapsules
980
First-principles simulation of the intracage oxidation of nitrite to nitrate sodalite
981
First-principles simulation of vitreous systems
982
First-principles simulations for structures and optical spectra of carbon cluster C8
983
First-principles simulations of dislocation cores
984
First-principles simulations of dislocation cores
985
First-principles simulations of H centers in CaF2
986
First-principles simulations of local structure contrast for liquid Ge1Sb2Te4, Ge2Sb2Te5, and Ge4Sb1Te5 alloys
987
First-principles simulations of plasticity in body-centered-cubic magnesium–lithium alloys
988
First-principles simulations of the electronic density of states for superionic Ag2CdI4 crystals
989
First-principles simulations on the aggregation of F centers in BaF2: R centers
990
First-principles statistical mechanics approach to step decoration at surfaces
991
First-principles structural determination of Si 001/–C H 2 2 chemisorbed surface
992
First-principles structural, electronic and vibrational properties of zinc-blende zirconium carbide
993
First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
994
First-principles studies of adsorption of CO on the Na(100) surface
995
First-principles studies of Al–Ni intermetallic compounds
996
First-principles studies of carbon dioxide adsorption in cryptomelane/hollandite-type manganese dioxide
997
First-principles studies of defects, mechanical properties and electronic structure of Cr-based Laves phases
998
First-principles studies of H2S adsorption and dissociation on metal surfaces
999
First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene
1000
First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels
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