| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments
|
Beil, Randi L.
|
|
|
140 |
8 |
|
article
|
| 2 |
Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study
|
Li, Zhao
|
|
|
140 |
8 |
|
article
|
| 3 |
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions
|
Velasco-Juárez, Elena
|
|
|
140 |
8 |
|
article
|
| 4 |
A scale of atomic magnetizability
|
Tandon, Hiteshi
|
|
|
140 |
8 |
|
article
|
| 5 |
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models
|
Oğuz, Ismail Can
|
|
|
140 |
8 |
|
article
|
| 6 |
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study
|
Sekar, Alagan
|
|
|
140 |
8 |
|
article
|
| 7 |
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions
|
Tavernier, Nicolas
|
|
|
140 |
8 |
|
article
|
| 8 |
Comparison of different approaches to derive classical bonded force-field parameters for a transition metal cofactor: a case study for non-heme iron site of ectoine synthase
|
Andrys, Justyna
|
|
|
140 |
8 |
|
article
|
| 9 |
Correction to: Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions
|
Arockiaraj, Micheal
|
|
|
140 |
8 |
|
article
|
| 10 |
DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)
|
Mohammadi, Marziyeh
|
|
|
140 |
8 |
|
article
|
| 11 |
DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer
|
Barrientos-Salcedo, Carolina
|
|
|
140 |
8 |
|
article
|
| 12 |
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates
|
El-Gogary, Tarek M.
|
|
|
140 |
8 |
|
article
|
| 13 |
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study
|
Eshghi, Fazlolah
|
|
|
140 |
8 |
|
article
|
| 14 |
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis
|
Tandiana, Rika
|
|
|
140 |
8 |
|
article
|
| 15 |
Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families
|
Gonçalves, Mateus A.
|
|
|
140 |
8 |
|
article
|
| 16 |
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters
|
Li, Cui-Mei
|
|
|
140 |
8 |
|
article
|
| 17 |
Structures, stability, electronic and magnetic properties of the TMFe2O4@Cn (TM = Mn, Fe, Co and Ni, n = 50, 60, 70) clusters
|
Li, Zhi
|
|
|
140 |
8 |
|
article
|
| 18 |
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters
|
Lourenço, Maicon Pierre
|
|
|
140 |
8 |
|
article
|
| 19 |
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran
|
Sahrane, M.
|
|
|
140 |
8 |
|
article
|
| 20 |
Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study
|
Abdel-Latif, Mahmoud K.
|
|
|
140 |
8 |
|
article
|
| 21 |
Understanding the impact of correlation on bond length alternation in polyenes
|
Suaud, Nicolas
|
|
|
140 |
8 |
|
article
|
| 22 |
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective
|
Acharjee, Nivedita
|
|
|
140 |
8 |
|
article
|
| 23 |
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study
|
Kostjukova, Lyudmila O.
|
|
|
140 |
8 |
|
article
|
Journal description