| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and DFT studies on 1-(thionitrosomethylene) hydrazine: conformers, energies, and intramolecular hydrogen-bond strength
|
Raissi, Heidar
|
|
2012
|
24 |
4 |
p. 1121-1133
|
artikel
|
| 2 |
A comparative study on carbon/silicon doping effects on electronic structure and surface electrostatic potential of (6,0) boron-nitride nanotube: a DFT investigation
|
Esrafili, Mehdi D.
|
|
2012
|
24 |
4 |
p. 1207-1214
|
artikel
|
| 3 |
A coupled-cluster study of linear and rhombic boron nitride dimers: a revisit
|
Xu, Hanying
|
|
2013
|
24 |
4 |
p. 1383-1393
|
artikel
|
| 4 |
A CSD analysis on H-bond patterns from phosphoric triamides to their coordination compounds, new complexes with (tBuNH)3PO ligand (PO): Cl2Ph2Sn(PO)2 and Fe(PO)2(NO3)3
|
Pourayoubi, Mehrdad
|
|
2012
|
24 |
4 |
p. 1135-1144
|
artikel
|
| 5 |
A density functional theory study on acetylene-functionalized BN nanotubes
|
Baei, Mohammad T.
|
|
2012
|
24 |
4 |
p. 1007-1013
|
artikel
|
| 6 |
A DFT study of cage compounds: 3, 5, 8, 10, 11, 12-hexanitro-3, 5, 8, 10, 11, 12-hexaazatetracyclo [5.5.1.12,6.04,9] dodecane and its derivatives as high energetic materials
|
Zhang, Jian ying
|
|
2012
|
24 |
4 |
p. 1339-1346
|
artikel
|
| 7 |
A DFT study on structure, stability, and optical property of fullerenols
|
Li, Xiao-Jun
|
|
2012
|
24 |
4 |
p. 1185-1192
|
artikel
|
| 8 |
A theoretical investigation of the mechanism of formation of a simplified analog of the green fluorescent protein (GFP) from a peptide model
|
Trujillo, Cristina
|
|
2012
|
24 |
4 |
p. 1145-1151
|
artikel
|
| 9 |
Au-doped carbon clusters AuCn with n = 1–11: a theoretical investigation
|
Sun, Xiyuan
|
|
2012
|
24 |
4 |
p. 1289-1295
|
artikel
|
| 10 |
Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations
|
Andrzejak, Marcin
|
|
2012
|
24 |
4 |
p. 1171-1184
|
artikel
|
| 11 |
Can the substituent in the para position of anilide ion influence the N−···H–F → N–H···F− switching: a quantum chemical study
|
Roohi, Hossein
|
|
2012
|
24 |
4 |
p. 1319-1330
|
artikel
|
| 12 |
Carbon nanocone as an ammonia sensor: DFT studies
|
Baei, Mohammad T.
|
|
2012
|
24 |
4 |
p. 1099-1103
|
artikel
|
| 13 |
Comparative structural analysis of 4,5- and 3,6-dialkylsulfanylphthalonitriles of different bulkiness
|
Zorlu, Yunus
|
|
2012
|
24 |
4 |
p. 1027-1038
|
artikel
|
| 14 |
Computational investigation of the heat of formation, detonation properties of furazan-based energetic materials
|
Xiaohong, Li
|
|
2012
|
24 |
4 |
p. 1193-1200
|
artikel
|
| 15 |
Computational investigation of thermochemical properties of non-natural C-nucloebases: different hydrogen-bonding preferences for non-natural Watson–Crick base pairs
|
Aliakbar Tehrani, Zahra
|
|
2012
|
24 |
4 |
p. 1015-1025
|
artikel
|
| 16 |
Computational mechanistic study of methanol and molecular oxygen reaction on the triplet and singlet potential energy surfaces
|
Shayan, Kolsoom
|
|
2012
|
24 |
4 |
p. 1051-1062
|
artikel
|
| 17 |
Computational studies on the structures and energies of the tautomers of 1-amino-3-nitrotriazol-5-one-2-oxide
|
Ravi, P.
|
|
2012
|
24 |
4 |
p. 1347-1367
|
artikel
|
| 18 |
Conformational analysis of random copolymers and influence of their compositions on physical properties
|
Ronova, Inga A.
|
|
2012
|
24 |
4 |
p. 993-1000
|
artikel
|
| 19 |
Conformational relaxation of S-(+)-carvone and R-(+)-limonene studied by microwave Fourier transform spectroscopy and quantum chemical calculations
|
Moreno, Juan Ramón Avilés
|
|
2012
|
24 |
4 |
p. 1163-1170
|
artikel
|
| 20 |
Fluorescence excitation spectra and exited state dynamics of jet-cooled oxalyl halides
|
Maslov, Dmitry V.
|
|
2012
|
24 |
4 |
p. 1265-1272
|
artikel
|
| 21 |
Formaldehyde adsorption on the interior and exterior surfaces of CN nanotubes
|
Beheshtian, Javad
|
|
2012
|
24 |
4 |
p. 1331-1337
|
artikel
|
| 22 |
Gas-phase molecular structure of 1,1,1,2-tetrabromo-2,2-dimethyldisilane: theoretical and experimental investigation of a super-halogenated disilane and computational investigation of the F, Cl and I analogues
|
Masters, Sarah L.
|
|
2012
|
24 |
4 |
p. 1201-1206
|
artikel
|
| 23 |
Halogen bonding: a theoretical study based on atomic multipoles derived from quantum theory of atoms in molecules
|
Jahromi, H. J.
|
|
2012
|
24 |
4 |
p. 1281-1287
|
artikel
|
| 24 |
Molecular behaviors of geometry deformation and electron transition in the photoluminescence procedure
|
Sun, Yuxi
|
|
2012
|
24 |
4 |
p. 1045-1050
|
artikel
|
| 25 |
Naphthologs of overcrowded bistricyclic aromatic enes: (E)-bisbenzo[a]fluorenylidene
|
Assadi, Naela
|
|
2012
|
24 |
4 |
p. 1229-1240
|
artikel
|
| 26 |
Remarkably strong polarization of amidine fragment in the crystals of 1-imino-1H-isoindol-3-amine
|
Shishkin, Oleg V.
|
|
2012
|
24 |
4 |
p. 1089-1097
|
artikel
|
| 27 |
Resonance in compounds with multiple conjugated bonds
|
Orenha, Renato P.
|
|
2012
|
24 |
4 |
p. 1153-1162
|
artikel
|
| 28 |
Stability and aromaticity of tautomers and kinetics of proton transfer in 6-methylpentafulvene and its exo-substituted derivatives: a computational study
|
Oziminski, Wojciech P.
|
|
2012
|
24 |
4 |
p. 981-991
|
artikel
|
| 29 |
Structure and inclusion property of supramolecular host framework [H2L1][XCl4], L1 = N,N,N′,N′-tetra-p-methoxybenzyl-ethylenediamine; X = Fe, Co, Pd
|
Guo, Fang
|
|
2012
|
24 |
4 |
p. 1111-1119
|
artikel
|
| 30 |
Structures and mechanisms of the dehydration of benzaldoxime over Fe-ZSM-5 zeolites: a DFT study
|
Sirijaraensre, Jakkapan
|
|
2012
|
24 |
4 |
p. 1307-1318
|
artikel
|
| 31 |
Synthesis and molecular structure of cobalt(II) complex with 1-(1-silatranylmethyl)-1,2,4-triazole
|
Vasiliev, A. D.
|
|
2012
|
24 |
4 |
p. 1001-1005
|
artikel
|
| 32 |
Synthesis, molecular structure, NMR spectroscopic and computational analysis of a selective adenosine A2A antagonist, ZM 241385
|
Jörg, Manuela
|
|
2012
|
24 |
4 |
p. 1241-1251
|
artikel
|
| 33 |
The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method
|
Toropov, Andrey A.
|
|
2012
|
24 |
4 |
p. 1369-1381
|
artikel
|
| 34 |
Theoretical investigation on conformational preferences and structural properties of 2-lithio-1,3-diphosphinane and 2-lithio-1,3-dimethyl-1,3-diphosphinane
|
Jalalimanesh, Nafiseh
|
|
2012
|
24 |
4 |
p. 1063-1069
|
artikel
|
| 35 |
Theoretical studies on tautomerism of imidazole-2-selenone
|
Chermhini, Alireza Najafi
|
|
2012
|
24 |
4 |
p. 1215-1227
|
artikel
|
| 36 |
Theoretical studies on the interaction mechanisms between tetrachloro-p-benzoquinone and hydrogen peroxide
|
Li, Ping
|
|
2012
|
24 |
4 |
p. 1253-1264
|
artikel
|
| 37 |
Theoretical studies on the structures, heats of formation, energetic properties and pyrolysis mechanisms of nitrogen-rich difurazano[3,4-b:3′,4′-e]piperazine derivatives and their analogues
|
Pan, Yong
|
|
2012
|
24 |
4 |
p. 1071-1087
|
artikel
|
| 38 |
The response of selected isomers of B80 buckyball toward NH3 adsorption: a density functional theory investigation
|
Bahrami, Aidin
|
|
2012
|
24 |
4 |
p. 1273-1279
|
artikel
|
| 39 |
Thermal inactivation and conformational lock studies on glucose oxidase
|
Sattari, Z.
|
|
2012
|
24 |
4 |
p. 1105-1110
|
artikel
|
| 40 |
The shape of the halogen atom—anisotropy of electron distribution and its dependence on basis set and method used
|
Bankiewicz, Barbara
|
|
2012
|
24 |
4 |
p. 1297-1306
|
artikel
|
| 41 |
Transition metal atom adsorptions on a boron nitride nanocage
|
Baei, Mohammad T.
|
|
2012
|
24 |
4 |
p. 1039-1044
|
artikel
|
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