| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A density functional theory study on the adsorption reaction mechanism of double CO2 on the surface of graphene defects
|
Zhang, Shujie
|
|
|
28 |
5 |
|
article
|
| 2 |
Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates—a DFT approach of DPPH test
|
Candido Júnior, José Roberval
|
|
|
28 |
5 |
|
article
|
| 3 |
A reply to: “Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts””
|
Gusarov, Sergey
|
|
|
28 |
5 |
|
article
|
| 4 |
B24N24 nanocage as an electronic sensor for metronidazole drug: density functional theory studies
|
Zhou, Zhenping
|
|
|
28 |
5 |
|
article
|
| 5 |
Computational study reveals substituted benzimidazole derivatives’ binding selectivity to PI3Kδ and PI3Kγ
|
Zhang, Na-Na
|
|
|
28 |
5 |
|
article
|
| 6 |
Coumarin 343 in aqueous solution: theoretical analysis of absorption
|
Savenko, Evgeniy S.
|
|
|
28 |
5 |
|
article
|
| 7 |
DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surface
|
Saha, Anusuya
|
|
|
28 |
5 |
|
article
|
| 8 |
Different metal-decorated aluminum phosphide nanotubes as hydrazine sensors for biomedical applications
|
Askary, Ahmad El
|
|
|
28 |
5 |
|
article
|
| 9 |
Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells
|
Mehboob, Muhammad Yasir
|
|
|
28 |
5 |
|
article
|
| 10 |
Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines
|
Morales-Bayuelo, Alejandro
|
|
|
28 |
5 |
|
article
|
| 11 |
High-temperature thermal decomposition of iso-octane based on reactive molecular dynamics simulations
|
Guan, Yulei
|
|
|
28 |
5 |
|
article
|
| 12 |
Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies
|
Sanapalli, Bharat Kumar Reddy
|
|
|
28 |
5 |
|
article
|
| 13 |
Identification of potent HDAC 2 inhibitors using E-pharmacophore modelling, structure-based virtual screening and molecular dynamic simulation
|
Pai, Padmini
|
|
|
28 |
5 |
|
article
|
| 14 |
Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants
|
Ullah, Saif
|
|
|
28 |
5 |
|
article
|
| 15 |
In silico approach to probe the binding affinity between OMVs harboring the ZEGFR affibody and the EGF receptor
|
Sepahdar, Zahra
|
|
|
28 |
5 |
|
article
|
| 16 |
Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory
|
Bispo, Matheus de Oliveira
|
|
|
28 |
5 |
|
article
|
| 17 |
Modeling and dynamical analysis of the full-length structure of factor XII with zinc
|
Kılınç, Evren
|
|
|
28 |
5 |
|
article
|
| 18 |
Modeling of molecular ternary logic gates and circuits based on diode structures
|
Safapour, Saleh
|
|
|
28 |
5 |
|
article
|
| 19 |
Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF
|
Bai, Hui
|
|
|
28 |
5 |
|
article
|
| 20 |
Molecular dynamics simulation study of NH4+ and NH2− in liquid ammonia: interaction potentials, structural and dynamical properties
|
Wonglakhon, Tanakorn
|
|
|
28 |
5 |
|
article
|
| 21 |
Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19
|
Sekar, P. Chandra
|
|
|
28 |
5 |
|
article
|
| 22 |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions
|
Gomes, Orisson P.
|
|
|
28 |
5 |
|
article
|
| 23 |
Revisiting the trapping of noble gases (He–Kr) by the triatomic H3+ and Li3+ species: a density functional reactivity theory study
|
He, Xin
|
|
|
28 |
5 |
|
article
|
| 24 |
Simulations suggest double sodium binding induces unexpected conformational changes in thrombin
|
Wu, Dizhou
|
|
|
28 |
5 |
|
article
|
| 25 |
Symmetrical end‐capped molecular engineering of star‐shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells
|
Shahzadi, Aneeza
|
|
|
28 |
5 |
|
article
|
Journal description