| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparison of the structure and bonding in the aliphatic boronic R–B(OH)2 and borinic R–BH(OH) acids (R=H; NH2, OH, and F): a computational investigation
|
Rao, Niny Z.
|
|
2015
|
27 |
4 |
p. 1081-1091
|
artikel
|
| 2 |
A comprehensive computational analysis of cathinone and its metabolites using quantum mechanical approaches and docking studies
|
Kolodziejczyk, Wojciech
|
|
2016
|
27 |
4 |
p. 1291-1302
|
artikel
|
| 3 |
A description of hydrogen bonds in the chromium(III)-crosslinked collagen: insight from the molecular dynamics simulation
|
Ding, Yun-qiao
|
|
2016
|
27 |
4 |
p. 1255-1263
|
artikel
|
| 4 |
Anion-/cation-directed reaction routes to polymorphic forms of a pyrazole-type ligand and its coordination compounds with zinc. Key structural differences between polymorphs’
|
Barta Holló, Berta
|
|
2016
|
27 |
4 |
p. 1121-1133
|
artikel
|
| 5 |
Computational investigation of the formation and isomerization pathways of CH3SNO2 and the S–N bond dissociation energies of CH3S(O)nNO2 (n = 0, 1, 2) species
|
Salta, Zoi
|
|
2016
|
27 |
4 |
p. 1149-1156
|
artikel
|
| 6 |
Computational prediction of electronic excited-state structures and properties of 2,4-dinitroanisole (DNAN)
|
Shukla, Manoj K.
|
|
2016
|
27 |
4 |
p. 1143-1148
|
artikel
|
| 7 |
Density functional theory study of the regio‐ and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4-phenyl-1-azetin and some substituted nitrile oxides
|
Khojastehnezhad, Amir
|
|
2015
|
27 |
4 |
p. 1041-1047
|
artikel
|
| 8 |
DFT study on reaction mechanisms of cyclic dipeptide generation
|
Li, Yue
|
|
2016
|
27 |
4 |
p. 1165-1173
|
artikel
|
| 9 |
Features of the interactions between the methyl-CpG motif and the arginine residues on the surface of MBD proteins
|
Mezei, Pál D.
|
|
2016
|
27 |
4 |
p. 1317-1326
|
artikel
|
| 10 |
First principle study of adsorption of boron-halogenated system on pristine graphyne
|
Deb, Jyotirmoy
|
|
2016
|
27 |
4 |
p. 1221-1227
|
artikel
|
| 11 |
Hirshfeld surface analysis and spectroscopic and DFT studies of p-acetotoluidide and p-thioacetotoluidide
|
Śmiszek-Lindert, Wioleta
|
|
2016
|
27 |
4 |
p. 1093-1106
|
artikel
|
| 12 |
Influence of solvent environment using the CPCM model on the H-bond geometry in the complexes of phosphorus acids with DMSO
|
Fedorova, Irina V.
|
|
2016
|
27 |
4 |
p. 1189-1198
|
artikel
|
| 13 |
Interactions of polar hydrogen bond donor solvents with ions: a theoretical study
|
Jaworski, Jan S.
|
|
2016
|
27 |
4 |
p. 1279-1289
|
artikel
|
| 14 |
Interconversion of host–guest components in supramolecular assemblies of polycarboxylic acids and reduced Schiff bases
|
Singh, Udai P.
|
|
2015
|
27 |
4 |
p. 1027-1040
|
artikel
|
| 15 |
Investigation of aggregation behavior using computational methods and absorption spectra for trisazo direct dyes
|
Muntean, Simona Gabriela
|
|
2015
|
27 |
4 |
p. 1049-1059
|
artikel
|
| 16 |
Optical absorption and emission properties of benzene-expanded Janus AT nucleobase analogues: A DFT study
|
Liu, Hongxia
|
|
2016
|
27 |
4 |
p. 1175-1187
|
artikel
|
| 17 |
Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study
|
Gribanova, Tatyana N.
|
|
2016
|
27 |
4 |
p. 1229-1240
|
artikel
|
| 18 |
Structural similarities and diversity in a series of crystalline solids composed of 2-aminopyridines and glutaric acid
|
Draguta, Sergiu
|
|
2016
|
27 |
4 |
p. 1303-1315
|
artikel
|
| 19 |
The accurate wavefunction of the active space of the rhenium dimer resolved using the ab initio Brueckner coupled-cluster method
|
Manzetti, Sergio
|
|
2016
|
27 |
4 |
p. 1071-1080
|
artikel
|
| 20 |
The effect of heteroatoms and end groups of polymethines on the all-optical switching processing application: a CC2 calculation
|
Wang, Chao
|
|
2016
|
27 |
4 |
p. 1211-1220
|
artikel
|
| 21 |
The influence of CH…π interaction on hydrogen bonding ability of –CONH2 functional group of benzamide
|
Momeni, Zabihollah
|
|
2016
|
27 |
4 |
p. 1199-1209
|
artikel
|
| 22 |
The intricacies of the stacking interaction in a pyrrole–pyrrole system
|
Sierański, Tomasz
|
|
2015
|
27 |
4 |
p. 1107-1120
|
artikel
|
| 23 |
The nitrogen inversion in fused isoxazolidinyl derivatives of substituted uracil: synthesis, NMR and computational analysis
|
Kuprianowicz, Mateusz
|
|
2016
|
27 |
4 |
p. 1265-1278
|
artikel
|
| 24 |
Theoretical design and selectivity researches on the enrofloxacin imprinted polymer
|
Dai, Zheng-qiang
|
|
2016
|
27 |
4 |
p. 1135-1142
|
artikel
|
| 25 |
Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist?
|
Esrafili, Mehdi D.
|
|
2016
|
27 |
4 |
p. 1157-1164
|
artikel
|
| 26 |
Theoretical investigation of carboranylpyrrole structures and the thermal resistance and conducting properties of carboranylpyrrole polymers
|
Ge, Yuhua
|
|
2015
|
27 |
4 |
p. 1061-1069
|
artikel
|
| 27 |
Theoretical investigation of the hydrogen bond interactions of methanol and dimethylamine with hydrazone and its derivatives
|
Zhao, Hailiang
|
|
2016
|
27 |
4 |
p. 1241-1253
|
artikel
|
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