| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A DFT study of the hydrolytic degradation mechanisms of iprovalicarb and iprodione: implications in environmental safety
|
Nelson, Peter N.
|
|
|
31 |
7 |
|
article
|
| 2 |
Can pristine/modified graphene repair N7-methylated guanine lesions? A DFT study
|
Laskar, Baharul Islam
|
|
|
31 |
7 |
|
article
|
| 3 |
Chiral generation in achiral lower diamondoid triamantane through prochiral halogen substitution
|
R, Aravindhan
|
|
|
31 |
7 |
|
article
|
| 4 |
Coherent electron transport in poly(p-phenylene)
|
Matsuura, Yukihito
|
|
|
31 |
7 |
|
article
|
| 5 |
Computational investigation of electrocatalytic ammonia synthesis on Mo-doped C24N24 fullerene
|
Junaid, Muhammad
|
|
|
31 |
7 |
|
article
|
| 6 |
Effect of gold slab layers relaxation on adsorption of alkanethiols on the (111) surface: a density functional theory study
|
Iken, Walid
|
|
|
31 |
7 |
|
article
|
| 7 |
Evaluation of antioxidant properties of lycopene isomers using density functional theory
|
Karunarathna, Baggya Sharmali Wickramanayaka
|
|
|
31 |
7 |
|
article
|
| 8 |
Evaluation of thermochemical characteristics of salts with pentazenium cation
|
Khakimov, D. V.
|
|
|
31 |
7 |
|
article
|
| 9 |
Exploring the role of density functional theory in the design of gold nanoparticles for targeted drug delivery: a systematic review
|
Obijiofor, Obiekezie C.
|
|
|
31 |
7 |
|
article
|
| 10 |
Fused pyrido[3,4-D]pyrimidine moiety with phthalazinone ring accelerate dual inhibition of PARP1 and CDK4 in triple-negative breast cancer: a hybrid design with computational investigation through molecular modeling and quantum mechanics
|
Sivakumar, Mahema
|
|
|
31 |
7 |
|
article
|
| 11 |
Geometric and electronic structures of FeBn−/0/+ clusters (n = 1–3): insights from advanced computational methods
|
Nguyen, Hoang Lin
|
|
|
31 |
7 |
|
article
|
| 12 |
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach
|
Hirci, Jernej
|
|
|
31 |
7 |
|
article
|
| 13 |
Interfacial behavior and diffusion mechanisms of BNi-2 brazing on titanium alloy: experimental and molecular dynamics insights
|
Göynük, Tansu
|
|
|
31 |
7 |
|
article
|
| 14 |
Investigation of structural, electronic and toxicity profiles of pyrene, benzo[e]pyrene, and their ozonolysis products by using computational methods
|
Vadgama, Dhyani
|
|
|
31 |
7 |
|
article
|
| 15 |
Mechanism and kinetics of the reaction of atomic hydrogen with allene
|
Pham, Tien V.
|
|
|
31 |
7 |
|
article
|
| 16 |
Molecular dynamics simulation of crude oil detachment using ScCO2 and miscible agents on SiO2 surfaces
|
Lu, Congying
|
|
|
31 |
7 |
|
article
|
| 17 |
Novel push–pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs
|
Zouaoui-Rabah, Mourad
|
|
|
31 |
7 |
|
article
|
| 18 |
Optoelectronic behavior of spirocyclopentadithiophene in lattice aromatics
|
Wu, Wang-yang
|
|
|
31 |
7 |
|
article
|
| 19 |
Porosity dependence of mechanical properties of titanium nanofoams
|
Ngo, Thi-Thuy Binh
|
|
|
31 |
7 |
|
article
|
| 20 |
QTAIM topological analyses of zinc(II), cadmium(II), and mercury(II) xanthate complexes
|
de Miranda, Daniella B.
|
|
|
31 |
7 |
|
article
|
| 21 |
Quantum-inspired computational drug design for phytopharmaceuticals: a herbal holography analysis
|
S, Yashwanth
|
|
|
31 |
7 |
|
article
|
| 22 |
Shedding light on main-group dithiolene chemistry: electronic and geometrical perspectives of tris(dmit) complexes
|
Menezes, Heloisa N. S.
|
|
|
31 |
7 |
|
article
|
| 23 |
The K+/Y3+ cationic exchange in a C5-symmetric metallamacrocyclic scaffold: DFT examination with QTAIM, ELF, MEP approaches and XRD study of the final alaninehydroximate complex
|
Zhigulin, Grigory
|
|
|
31 |
7 |
|
article
|
| 24 |
Theoretical research on tricyclic-based as high-energy performance energetic materials
|
Wang, Shaoqing
|
|
|
31 |
7 |
|
article
|
Journal description