| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A computational study of intercalation of streptozotocin (STZ) into DNA base pairs
|
Khan, Muhammad Isa
|
|
|
27 |
3 |
|
article
|
| 2 |
Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study
|
Karami, Zohre
|
|
|
27 |
3 |
|
article
|
| 3 |
Borophene−supported single transition metal atoms as potential oxygen evolution/reduction electrocatalysts: a density functional theory study
|
Xu, Xuewen
|
|
|
27 |
3 |
|
article
|
| 4 |
Charge transport in polythiophene molecular device: DFT analysis
|
Sirohi, Ankit
|
|
|
27 |
3 |
|
article
|
| 5 |
Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol
|
Martins, Marcelo Gonçalves
|
|
|
27 |
3 |
|
article
|
| 6 |
Density functional theory study to functionalization of BC2N nanotubes with cysteine amino acid
|
Zeng, Xiuyun
|
|
|
27 |
3 |
|
article
|
| 7 |
Effect of ZnO-based nanophotocatalyst on degradation of aniline
|
Ashouri, Reihaneh
|
|
|
27 |
3 |
|
article
|
| 8 |
Elucidation of the hetero-dimeric binding activity of LasR and RhlR proteins with the promoter DNA and the role of a specific Phe residue during the biosynthesis of HCN synthase from opportunistic pathogen Pseudomonas aeruginosa
|
Chowdhury, Nilkanta
|
|
|
27 |
3 |
|
article
|
| 9 |
First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS2 van der Waals heterostructures
|
Neupane, Hari Krishna
|
|
|
27 |
3 |
|
article
|
| 10 |
Formation enthalpies and dilute heats of HCP-HCP disordered binary alloys: modified ones of embedded atom method potentials
|
Jin, Hak-Son
|
|
|
27 |
3 |
|
article
|
| 11 |
Generative chemistry: drug discovery with deep learning generative models
|
Bian, Yuemin
|
|
|
27 |
3 |
|
article
|
| 12 |
Identifying selective agonists targeting LXRβ from terpene compounds of alismatis rhizoma
|
Lin, Chuanjiong
|
|
|
27 |
3 |
|
article
|
| 13 |
Importance of substituents in ring opening: a DFT study on a model reaction of thiazole to thioamide
|
Bai, Xue
|
|
|
27 |
3 |
|
article
|
| 14 |
Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactions
|
Li, Yuchun
|
|
|
27 |
3 |
|
article
|
| 15 |
Investigation of UV-vis spectra of azobenzene containing carboxyl groups
|
Zhao, Jianqiang
|
|
|
27 |
3 |
|
article
|
| 16 |
Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge
|
Alisi, Ikechukwu Ogadimma
|
|
|
27 |
3 |
|
article
|
| 17 |
Molecular design of energetic tetrazine-triazole derivatives
|
Li, Yi
|
|
|
27 |
3 |
|
article
|
| 18 |
Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors
|
Haruna, K.
|
|
|
27 |
3 |
|
article
|
| 19 |
Molecular modeling on the pressure-driven methane desorption in illite nanoslits
|
Wang, Dongbo
|
|
|
27 |
3 |
|
article
|
| 20 |
QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters
|
Rovaletti, Anna
|
|
|
27 |
3 |
|
article
|
| 21 |
Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules
|
Oliveira, Marco Aurélio Souza
|
|
|
27 |
3 |
|
article
|
| 22 |
Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations
|
Wanjari, Pravin J.
|
|
|
27 |
3 |
|
article
|
| 23 |
Reactivity between medium-sized silicon cluster and NO2: first principles study
|
Chahal, Ankur
|
|
|
27 |
3 |
|
article
|
| 24 |
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation
|
Long, Zhengwu
|
|
|
27 |
3 |
|
article
|
| 25 |
Structural insights into the biological activity of a thioxopyrimidine derivative
|
Naves, Luiz F. N.
|
|
|
27 |
3 |
|
article
|
| 26 |
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2
|
Ghosh, Arabinda
|
|
|
27 |
3 |
|
article
|
| 27 |
Structure prediction, molecular simulations of RmlD from Mycobacterium tuberculosis, and interaction studies of Rhodanine derivatives for anti-tuberculosis activity
|
N, Harathi
|
|
|
27 |
3 |
|
article
|
| 28 |
Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSin0/− (n = 8–20) with a double-hybrid density functional theory
|
Dong, Xueyan
|
|
|
27 |
3 |
|
article
|
| 29 |
Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability
|
Roy, Ria Sinha
|
|
|
27 |
3 |
|
article
|
| 30 |
Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug
|
Muhsen, Haider O.
|
|
|
27 |
3 |
|
article
|
| 31 |
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields
|
Sun, Kang-bo
|
|
|
27 |
3 |
|
article
|
| 32 |
Theoretical research about nonmetallic energetic salts with pentazolate anion
|
Wang, Hao-Ran
|
|
|
27 |
3 |
|
article
|
| 33 |
The redox potential of flavin derivatives as a mediator in biosensors
|
Pakiari, A. H.
|
|
|
27 |
3 |
|
article
|
| 34 |
Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines
|
Pipim, George Baffour
|
|
|
27 |
3 |
|
article
|
Journal description