| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of the non-covalent bindings in complexes pairing sulfur tetroxide (SO4(C2V)) with the nitrous oxide (NNO)
|
Vessally, Esmail
|
|
2014
|
25 |
4 |
p. 1141-1145
|
artikel
|
| 2 |
A molecular modeling study on full-length insulin: insight into initial events of amyloid formation
|
Chinisaz, Maryam
|
|
2014
|
25 |
4 |
p. 1175-1185
|
artikel
|
| 3 |
A theoretical evidence for mutual influence between S···N(C) and hydrogen/lithium/halogen bonds: competition and interplay between π-hole and σ-hole interactions
|
Esrafili, Mehdi D.
|
|
2014
|
25 |
4 |
p. 1197-1205
|
artikel
|
| 4 |
Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method
|
Gissi, Andrea
|
|
2013
|
25 |
4 |
p. 1067-1073
|
artikel
|
| 5 |
Computational design of intermolecularly stabilized cyclic compounds with low-valent phosphorus
|
Xu, Jing
|
|
2013
|
25 |
4 |
p. 1133-1139
|
artikel
|
| 6 |
Computational study of adamantanes using floating basis functions
|
Sabzyan, Hassan
|
|
2014
|
25 |
4 |
p. 1207-1216
|
artikel
|
| 7 |
Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X = F, Cl, Br, and I)
|
Tavakol, Hossein
|
|
2013
|
25 |
4 |
p. 1013-1022
|
artikel
|
| 8 |
DFT study of mechanism of cycloaddition of carbondioxide with tertiary-aziridine
|
Singh, Amritpal
|
|
2014
|
25 |
4 |
p. 1245-1255
|
artikel
|
| 9 |
Dioxetanones’ peroxide bond as a charge-shifted bond: implications in the chemiluminescence process
|
Pinto da Silva, Luís
|
|
2013
|
25 |
4 |
p. 1075-1081
|
artikel
|
| 10 |
Erratum to: Chemical bond between Cu(II) and Rn: ab initio study of CuRnn2+ (n = 1–6) by coupled cluster method
|
Xinying, Li
|
|
2014
|
25 |
4 |
p. 1319
|
artikel
|
| 11 |
Erratum to: Experimental and theoretical evidence suggests carbamate intermediates play a key role in CO2 sequestration catalysed by sterically hindered amines
|
Jackson, Phil
|
|
2014
|
25 |
4 |
p. 1317
|
artikel
|
| 12 |
Evaluating the hydrogen chemisorption and physisorption energies for nitrogen-containing single-walled carbon nanotubes with different chiralities: a density functional theory study
|
Contreras, M. Leonor
|
|
2013
|
25 |
4 |
p. 1045-1056
|
artikel
|
| 13 |
First principle study of hydrogen storage on the graphene-like aluminum nitride nanosheet
|
Moradi, Morteza
|
|
2014
|
25 |
4 |
p. 1289-1296
|
artikel
|
| 14 |
Insight into the acidic behavior of oxazolidin-2-one, its thione and selone analogs through computational techniques
|
Kaur, Damanjit
|
|
2013
|
25 |
4 |
p. 1111-1132
|
artikel
|
| 15 |
Mechanism and rate constants for ammonia photochemical oxidation with O2 on the singlet and triplet potential energy surfaces
|
Asgharzade, Somaie
|
|
2013
|
25 |
4 |
p. 1057-1065
|
artikel
|
| 16 |
Mercuric chloride adsorption on sulfur-containing BC2N nanotube: toward HSAB concept
|
Moradi, Morteza
|
|
2013
|
25 |
4 |
p. 1091-1097
|
artikel
|
| 17 |
Modification of the electronic properties of zigzag (n = 5–10) and armchair (n = 3, 5) carbon nanotubes by K atom adsorption
|
Hamadanian, Masood
|
|
2013
|
25 |
4 |
p. 1005-1012
|
artikel
|
| 18 |
Molecular structure, conformational stability, energetic and intramolecular hydrogen bonding in ground, and electronic excited state of 3-mercapto propeneselenal
|
Shokhmkar, Maryam
|
|
2014
|
25 |
4 |
p. 1153-1164
|
artikel
|
| 19 |
New columnar liquid crystal materials based on luminescent 2-methoxy-3-cyanopyridines
|
Ahipa, T. N.
|
|
2014
|
25 |
4 |
p. 1165-1174
|
artikel
|
| 20 |
Role of sodium decoration on the methane storage properties of BC3 nanosheet
|
Moradi, Morteza
|
|
2013
|
25 |
4 |
p. 1083-1090
|
artikel
|
| 21 |
Seeking for ultrashort “non-bonded” hydrogen–hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives
|
Firouzi, Rohoullah
|
|
2014
|
25 |
4 |
p. 1297-1304
|
artikel
|
| 22 |
Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study
|
Ajaj, Ismail
|
|
2014
|
25 |
4 |
p. 1257-1270
|
artikel
|
| 23 |
Structural, electronic properties and intramolecular hydrogen bonding of substituted 2-[(E)-imino methyl] benzenethiol in ground and first excited state by quantum chemical methods
|
Moosavi, Seyyed Jalal Seyyed
|
|
2014
|
25 |
4 |
p. 1187-1196
|
artikel
|
| 24 |
Structures and stability of SCBO+/− and SBCO+/−: prediction of very short yet classical triple bonding of sulfur
|
Guo, Chen
|
|
2013
|
25 |
4 |
p. 1023-1031
|
artikel
|
| 25 |
Structure, spectroscopy and electronic properties of neutral lattice-like (MgO)n clusters: a study based on a blending of DFT with stochastic algorithms inspired by natural processes
|
Neogi, Soumya Ganguly
|
|
2014
|
25 |
4 |
p. 1229-1244
|
artikel
|
| 26 |
The density functional theory study CO oxidation catalyzed by subnanometer AlAgn (n = 1–3) clusters
|
Wen, Caixia
|
|
2014
|
25 |
4 |
p. 1305-1315
|
artikel
|
| 27 |
Theoretical 14N and 17O nuclear quadrupole resonance parameters for tirapazamine and related metabolites
|
Talebi Tari, Mostafa
|
|
2014
|
25 |
4 |
p. 1281-1287
|
artikel
|
| 28 |
Theoretical studies of the reactions of M+ (M = Ta, W, Re) with CS2
|
Wang, Qingyun
|
|
2013
|
25 |
4 |
p. 1033-1043
|
artikel
|
| 29 |
Theoretical study of substituents effects on characteristics of resonance-assisted hydrogen bond in (Z)-(thionitrosomethylene)hydrazine and its derivatives in ground and electronic excited state
|
Mollania, Fariba
|
|
2013
|
25 |
4 |
p. 1099-1109
|
artikel
|
| 30 |
Theoretical study on the gas phase reaction of acrylonitrile with atomic hydrogen
|
Zhang, Yunju
|
|
2014
|
25 |
4 |
p. 1217-1227
|
artikel
|
| 31 |
Theoretical study on the substitution reactions of fluorosilylenoid H2SiLiF with SiH3XHn−1 (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3)
|
Qi, Yuhua
|
|
2014
|
25 |
4 |
p. 1147-1152
|
artikel
|
| 32 |
Watson–Crick versus imidazopyridopyrimidine base pairs: theoretical study on differences in stability and hydrogen bonding strength
|
Aliakbar Tehrani, Zahra
|
|
2014
|
25 |
4 |
p. 1271-1280
|
artikel
|
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