| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A comparative multi-state multi-dimensional quantum-classical dynamics on compact polycyclic aromatic hydrocarbons (CPAHs) by parallel TDDVR method
|
Sardar, Subhankar
|
|
|
1191 |
C |
p.
|
article
|
| 2 |
Adsorption studies on small toxic gases using silicane nanosheet as a chemi-resistive sensor – DFT method
|
Kannan, V.
|
|
|
1191 |
C |
p.
|
article
|
| 3 |
A theoretical study on dimerization and dissociation of acetic acid in ethanol solvent
|
Zhang, Ye
|
|
|
1191 |
C |
p.
|
article
|
| 4 |
Atop adsorption of oxygen on small sized gold clusters: Analysis of size and site reactivity from restructuring perspective
|
Yadav, Jyoti
|
|
|
1191 |
C |
p.
|
article
|
| 5 |
Comparative analysis of radial expectation values in lanthanide compounds
|
Petrov, Dimitar N.
|
|
|
1191 |
C |
p.
|
article
|
| 6 |
Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach
|
Chaudhary, Manoj Kumar
|
|
|
1191 |
C |
p.
|
article
|
| 7 |
Computational study of metal ions adsorption on pristine and heteroatom doped peritetracene
|
Shanmugam, Sangavi
|
|
|
1191 |
C |
p.
|
article
|
| 8 |
DFT calculations: Bridged-azo working with visible light
|
Pang, Juan
|
|
|
1191 |
C |
p.
|
article
|
| 9 |
Editorial Board
|
|
|
|
1191 |
C |
p.
|
article
|
| 10 |
Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells
|
Siddique, Sabir Ali
|
|
|
1191 |
C |
p.
|
article
|
| 11 |
First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface
|
Khan, Sidra
|
|
|
1191 |
C |
p.
|
article
|
| 12 |
Hirshfeld surface, charge density and site selectivity studies of 1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-acetone
|
Anzline, C.
|
|
|
1191 |
C |
p.
|
article
|
| 13 |
Homooligopeptides. Variations of the calculated absolute free energies Gn /n in function of the number n of amino acids
|
Audran, Gérard
|
|
|
1191 |
C |
p.
|
article
|
| 14 |
Insights on unimolecular and bimolecular reactivity patterns of pyridyl, pyridyl-N-oxide, and pyridinyl radicals through spin density
|
Sah, Chitranjan
|
|
|
1191 |
C |
p.
|
article
|
| 15 |
Mechanism in palladium-catalyzed dearomative allylic reactions of benzyl phosphates with allyl borates: Insights from DFT calculations
|
Ling, Menghang
|
|
|
1191 |
C |
p.
|
article
|
| 16 |
Solvent effects on the structures of the neutral ammonia clusters
|
Malloum, Alhadji
|
|
|
1191 |
C |
p.
|
article
|
| 17 |
State-to-state dynamics of S+(2 D) + H2(X 1Σg +)(v, j) collision reaction based on the H2S+ (X 2 A′′)potential energy surface
|
Yue, Da-Guang
|
|
|
1191 |
C |
p.
|
article
|
| 18 |
Theoretical study of perfluorodecyltrimethoxysilane and polyethylene glycol adsorption/dissociation reactions on dry and hydrated Al2O3(0 0 0 1) surface
|
Ruan, Min
|
|
|
1191 |
C |
p.
|
article
|
| 19 |
Theoretical study of the mechanism of palladium-catalyzed hydroaminocarbonylation of styrene with ammonium chloride
|
Wei, Wen-Mei
|
|
|
1191 |
C |
p.
|
article
|
| 20 |
The reaction of N2O with the Criegee intermediate: A theoretical study
|
Mallick, Subhasish
|
|
|
1191 |
C |
p.
|
article
|
| 21 |
The role of carboxylic acid impurity in the mechanism of the formation of aldimines in aprotic solvents
|
Rufino, Virginia C.
|
|
|
1191 |
C |
p.
|
article
|
| 22 |
The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study
|
Bani-Yaseen, Abdulilah Dawoud
|
|
|
1191 |
C |
p.
|
article
|
| 23 |
Wrapping and unwrapping an indicaxanthin molecule: A computational approach
|
Grassi, Antonio
|
|
|
1191 |
C |
p.
|
article
|
Journal description