| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study of charge transfer between lithium and para-disubstituted benzenes
|
Sadlej-Sosnowska, Nina
|
|
2015
|
27 |
3 |
p. 801-807
|
article
|
| 2 |
A comparative study of two-ring resonance-assisted hydrogen bond systems
|
Nowroozi, A.
|
|
2015
|
27 |
3 |
p. 829-838
|
article
|
| 3 |
A computational study on [(PH2X)2]·+ homodimers involving intermolecular two-center three-electron bonds
|
Marín-Luna, Marta
|
|
2015
|
27 |
3 |
p. 753-762
|
article
|
| 4 |
An ab initio investigation of chalcogen–hydride interactions involving HXeH as a chalcogen bond acceptor
|
Esrafili, Mehdi D.
|
|
2015
|
27 |
3 |
p. 785-792
|
article
|
| 5 |
Characterization of σ-hole interactions in 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia: competition between halogen and pnicogen bonds
|
Esrafili, Mehdi D.
|
|
2015
|
27 |
3 |
p. 939-946
|
article
|
| 6 |
Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates
|
Kazimierczuk, Katarzyna
|
|
2016
|
27 |
3 |
p. 1005-1016
|
article
|
| 7 |
Computational identification of novel piperidine derivatives as potential HDM2 inhibitors designed by fragment-based QSAR, molecular docking and molecular dynamics simulations
|
Singh, Aditi
|
|
2015
|
27 |
3 |
p. 993-1003
|
article
|
| 8 |
Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects
|
Matczak, Piotr
|
|
2015
|
27 |
3 |
p. 855-869
|
article
|
| 9 |
Correlation between physical properties and conformational rigidity of some aromatic polyimides having pendant phenolic groups
|
Serbezeanu, Diana
|
|
2015
|
27 |
3 |
p. 973-981
|
article
|
| 10 |
DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties
|
Pipornpong, Waranyu
|
|
2015
|
27 |
3 |
p. 773-784
|
article
|
| 11 |
DFT study on the mechanism of Pd(OAc)2-catalyzed hydrothiolation of alkenes bearing heteroatoms with benzenethiol
|
Ji, Cai-hong
|
|
2015
|
27 |
3 |
p. 919-926
|
article
|
| 12 |
Effects of substituents and charge on the RCHO⋯X–Y {X = Cl, Br, I; Y = –CF3, –CF2H, –CFH2, –CN, –CCH, –CCCN; R = –OH, –OCH3, –NH2, –O−} halogen-bonded complexes
|
Kaur, Damanjit
|
|
2015
|
27 |
3 |
p. 961-971
|
article
|
| 13 |
Electrostatic and stereoelectronic interaction impacts on the structural properties and isomerization reactions of methyl isocyanide and its trihalo-analogs
|
Atabaki, Hooshang
|
|
2015
|
27 |
3 |
p. 883-896
|
article
|
| 14 |
Energetic and electronic study of indole derivatives
|
Lopes Jesus, A. J.
|
|
2015
|
27 |
3 |
p. 809-820
|
article
|
| 15 |
First-principles study on the geometries, stabilities and electronic properties of yttrium–silicon clusters (Y2Sin; 1 ≤ n ≤ 12)
|
Li, Jing
|
|
2015
|
27 |
3 |
p. 983-992
|
article
|
| 16 |
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline
|
Ponikvar-Svet, Maja
|
|
2016
|
27 |
3 |
p. 1017-1026
|
article
|
| 17 |
Intramolecular halogen bonds in 1,2-aryldiyne molecules: a theoretical study
|
Zhang, Yuchen
|
|
2015
|
27 |
3 |
p. 907-917
|
article
|
| 18 |
Investigation of the effect of π–π stacking interaction on the properties of –CONH2 functional group of benzamide
|
Momeni, Z.
|
|
2015
|
27 |
3 |
p. 731-737
|
article
|
| 19 |
Modeling of dexmedetomidine conformers and their interactions with alpha2 adrenergic receptor subtypes
|
Curpăn, Ramona F.
|
|
2015
|
27 |
3 |
p. 871-881
|
article
|
| 20 |
MP2 study on the hydrogen-bonding interaction between 5-fluorocytosine and DNA bases: A, C, G, T
|
Qiu, Zai Ming
|
|
2015
|
27 |
3 |
p. 763-771
|
article
|
| 21 |
Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes
|
Lang, Ting
|
|
2015
|
27 |
3 |
p. 927-937
|
article
|
| 22 |
QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method
|
Veselinović, Aleksandar M.
|
|
2015
|
27 |
3 |
p. 821-828
|
article
|
| 23 |
Structural analysis and biomedical potential of novel salicyloyloxy estrane derivatives synthesized by microwave irradiation
|
Klisurić, Olivera R.
|
|
2015
|
27 |
3 |
p. 947-960
|
article
|
| 24 |
Structural significance of modified nucleoside 5-taurinomethyl-2-thiouridine, τm5s2U, found at ‘wobble’ position in anticodon loop of human mitochondrial tRNALys
|
Kamble, Asmita S.
|
|
2015
|
27 |
3 |
p. 839-854
|
article
|
| 25 |
Study of noncovalent interactions of end-caped sulfur-doped carbon nanotubes using DFT, QTAIM, NBO and NCI calculations
|
Saadat, Kayvan
|
|
2015
|
27 |
3 |
p. 739-751
|
article
|
| 26 |
Theoretical research on self-assembly system of molecularly imprinted polymers formed by melamine and trifluoromethacrylic acid
|
Wang, Yan
|
|
2015
|
27 |
3 |
p. 897-905
|
article
|
| 27 |
Theoretical studies of the structures and properties of (Br2InN3)n (n = 1–6) clusters
|
Xia, Qi-Ying
|
|
2015
|
27 |
3 |
p. 793-800
|
article
|
Journal description