| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl
|
Fang, Yi
|
|
2015
|
21 |
3 |
p. 1-10
|
article
|
| 2 |
A density functional theory study of hydrocarbon combustion and synthesis on Ni surfaces
|
Mohsenzadeh, Abas
|
|
2015
|
21 |
3 |
p. 1-11
|
article
|
| 3 |
Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field
|
Zhang, Jinli
|
|
2015
|
21 |
3 |
p. 1-13
|
article
|
| 4 |
A polar nature of benzoic acids extrusion from nitroalkyl benzoates: DFT mechanistic study
|
Jasiński, Radomir
|
|
2015
|
21 |
3 |
p. 1-7
|
article
|
| 5 |
A topical collection on the occasion of Tim Clark’s 65th birthday
|
Lanig, Harald
|
|
2015
|
21 |
3 |
p. 1
|
article
|
| 6 |
Binding properties of SUMO-interacting motifs (SIMs) in yeast
|
Jardin, Christophe
|
|
2015
|
21 |
3 |
p. 1-12
|
article
|
| 7 |
Does single-electron chalcogen bond exist? Some theoretical insights
|
Esrafili, Mehdi D.
|
|
2015
|
21 |
3 |
p. 1-9
|
article
|
| 8 |
Effect of partial atomic charges on the calculated free energy of solvation of poly(vinyl alcohol) in selected solvents
|
Noorjahan, Abolfazl
|
|
2014
|
21 |
3 |
p. 1-10
|
article
|
| 9 |
Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis
|
Wang, Fang
|
|
2015
|
21 |
3 |
p. 1-8
|
article
|
| 10 |
Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas
|
Srivastava, Anurag
|
|
2015
|
21 |
3 |
p. 1-8
|
article
|
| 11 |
Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C1 symmetry: experimental and theoretical approaches
|
Kocakaya, Safak Özhan
|
|
2015
|
21 |
3 |
p. 1-13
|
article
|
| 12 |
Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a “tetrel-hydride” interaction
|
Esrafili, Mehdi D.
|
|
2015
|
21 |
3 |
p. 1-8
|
article
|
| 13 |
Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design
|
Paul, Paulomi
|
|
2015
|
21 |
3 |
p. 1-8
|
article
|
| 14 |
Mathematical modeling and physical reality in noncovalent interactions
|
Politzer, Peter
|
|
2015
|
21 |
3 |
p. 1-10
|
article
|
| 15 |
Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption
|
Ansari, R.
|
|
2015
|
21 |
3 |
p. 1-7
|
article
|
| 16 |
Mono and digallium selenide clusters as potential superhalogens
|
Seeburrun, Neelum
|
|
2015
|
21 |
3 |
p. 1-12
|
article
|
| 17 |
New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function
|
Morales-Bayuelo, Alejandro
|
|
2015
|
21 |
3 |
p. 1-11
|
article
|
| 18 |
N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide
|
Jezierska, Aneta
|
|
2015
|
21 |
3 |
p. 1-10
|
article
|
| 19 |
On the intrinsic reactivity index for electrophilicity/nucleophilicity responses
|
Chamorro, Eduardo
|
|
2015
|
21 |
3 |
p. 1-3
|
article
|
| 20 |
On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
|
Przybyłek, Maciej
|
|
2015
|
21 |
3 |
p. 1-12
|
article
|
| 21 |
Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement
|
Liu, Yingzhe
|
|
2015
|
21 |
3 |
p. 1-5
|
article
|
| 22 |
Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules
|
Matczak, Piotr
|
|
2015
|
21 |
3 |
p. 1-20
|
article
|
| 23 |
Structural prediction of a novel laminarinase from the psychrophilic Glaciozyma antarctica PI12 and its temperature adaptation analysis
|
Parvizpour, Sepideh
|
|
2015
|
21 |
3 |
p. 1-14
|
article
|
| 24 |
Studies of conformational changes of an arginine-binding protein from Thermotoga maritima in the presence and absence of ligand via molecular dynamics simulations with the coarse-grained UNRES force field
|
Lipska, Agnieszka G.
|
|
2015
|
21 |
3 |
p. 1-11
|
article
|
| 25 |
The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism
|
Berski, Slawomir
|
|
2015
|
21 |
3 |
p. 1-17
|
article
|
| 26 |
Theoretical investigation of the asymmetric molecular harmonic emission and the attosecond pulse generation
|
Feng, Li-Qiang
|
|
2015
|
21 |
3 |
p. 1-9
|
article
|
| 27 |
Theoretical study of interactions between electron-deficient arenes and coinage metal anions
|
Chen, Yishan
|
|
2015
|
21 |
3 |
p. 1-8
|
article
|
| 28 |
Theoretical study of stereoselectivity of the [1 + 2] cycloaddition reaction between (1S,3R,8S)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6,4,0,01.3]dodec-9-ene and dibromocarbene using density functional theory (DFT) B3LYP/6-31G*(d)
|
Zeroual, Abdellah
|
|
2015
|
21 |
3 |
p. 1-6
|
article
|
| 29 |
The structure of adsorbed cyclic chains
|
Kuriata, Aleksander
|
|
2015
|
21 |
3 |
p. 1-9
|
article
|
| 30 |
Water-assisted isomerization of the [H, C, N, O] system
|
Cao, Jia
|
|
2015
|
21 |
3 |
p. 1-8
|
article
|
Journal description