| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state
|
Sviatenko, Liudmyla K.
|
|
|
25 |
12 |
p. 1-5
|
article
|
| 2 |
Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes
|
Lima, Kleuton Antunes Lopes
|
|
|
25 |
12 |
p. 1-7
|
article
|
| 3 |
A new approach to estimate atomic energies
|
Zadeh, Dariush H.
|
|
|
25 |
12 |
p. 1-12
|
article
|
| 4 |
Calculation of conductive polymer-based SO2 and SO3 gas sensor mechanisms by using the DFT method
|
AZAK, Hacer
|
|
|
25 |
12 |
p. 1-8
|
article
|
| 5 |
Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation
|
Tripathy, Swayansiddha
|
|
|
25 |
12 |
p. 1-13
|
article
|
| 6 |
Conformational switching of CO on graphene: the role of electric fields
|
Zarei, Fatemeh
|
|
|
25 |
12 |
p. 1-7
|
article
|
| 7 |
Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins
|
Jezierska, Aneta
|
|
|
25 |
12 |
p. 1-7
|
article
|
| 8 |
Correction to: Adsorption and dissociation of gas-phase HCl molecules on Al17q(q = −2 − +3) ions
|
Liu, Yiliang
|
|
|
25 |
12 |
p. 1
|
article
|
| 9 |
Correlation between the pKa and nuclear shielding of α-hydrogen of ketones
|
Xing, Suting
|
|
|
25 |
12 |
p. 1-6
|
article
|
| 10 |
DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene
|
Li, Yuan
|
|
|
25 |
12 |
p. 1-13
|
article
|
| 11 |
Effect of starch/CNT on biodesulfurization using molecular dynamic simulation
|
Sabaghian, Soltan
|
|
|
25 |
12 |
p. 1-11
|
article
|
| 12 |
Enhanced GROMACS: toward a better numerical simulation framework
|
Rakhshani, Hojjat
|
|
|
25 |
12 |
p. 1-8
|
article
|
| 13 |
Evolution of diffusion and structure of six n-alkanes in carbon dioxide at infinite dilution over wide temperature and pressure ranges: a molecular dynamics study
|
Feng, Huajie
|
|
|
25 |
12 |
p. 1-10
|
article
|
| 14 |
Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations
|
Iramain, Maximiliano A.
|
|
|
25 |
12 |
p. 1-17
|
article
|
| 15 |
First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene
|
Liu, Wei-Hong
|
|
|
25 |
12 |
p. 1-14
|
article
|
| 16 |
HBGA binding modes and selectivity in noroviruses upon mutation: a docking and molecular dynamics study
|
Kocak, Abdulkadir
|
|
|
25 |
12 |
p. 1-11
|
article
|
| 17 |
How water affects mercury–halogen interaction in the atmosphere
|
Zubatiuk, Tetiana
|
|
|
25 |
12 |
p. 1-9
|
article
|
| 18 |
Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol
|
Teixeira Gomes, João Victor
|
|
|
25 |
12 |
p. 1-11
|
article
|
| 19 |
Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents
|
Song, Liang
|
|
|
25 |
12 |
p. 1-9
|
article
|
| 20 |
Most of the field/inductive substituent effect works through the bonds
|
Szatylowicz, Halina
|
|
|
25 |
12 |
p. 1-7
|
article
|
| 21 |
Novel triplet germylenes in focus: normal vs. abnormal triplet exocyclic tetrazol-5-vinylidene germylenes at DFT
|
Ashenagar, Samaneh
|
|
|
25 |
12 |
p. 1-12
|
article
|
| 22 |
RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability
|
Li, Zhuo Zhe
|
|
|
25 |
12 |
p. 1-12
|
article
|
| 23 |
Strategy for chemically riveting catenated nitrogen chains
|
Wei, Xianfeng
|
|
|
25 |
12 |
p. 1-11
|
article
|
| 24 |
Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP)
|
Diomandé, Sékou
|
|
|
25 |
12 |
p. 1-17
|
article
|
| 25 |
Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation
|
Guo, Fucheng
|
|
|
25 |
12 |
p. 1-8
|
article
|
| 26 |
Synergistic and antagonistic interplay between tetrel bond and pnicogen bond in complexes involving ring compounds
|
Chen, Yishan
|
|
|
25 |
12 |
p. 1-8
|
article
|
| 27 |
Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields
|
Wang, Bao-guo
|
|
|
25 |
12 |
p. 1-15
|
article
|
| 28 |
Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle
|
Khan, Mehedi
|
|
|
25 |
12 |
p. 1-12
|
article
|
| 29 |
Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type change
|
Zhao, Xiaomin
|
|
|
25 |
12 |
p. 1-7
|
article
|
| 30 |
Theoretical study on the mechanisms of the decomposition of nitrate esters and the stabilization of aromatic amines
|
Sun, Yang
|
|
|
25 |
12 |
p. 1-11
|
article
|
| 31 |
The thermal-mechanical properties of functionally graded membrane electrode assembly of PEMFC
|
Qu, Kunnan
|
|
|
25 |
12 |
p. 1-10
|
article
|
| 32 |
What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study
|
Derbali, Imene
|
|
|
25 |
12 |
p. 1-14
|
article
|
Journal description