| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations
|
Manda, Timothy
|
|
|
30 |
2 |
|
artikel
|
| 2 |
Building a new reasonable molecular theory⊗
|
Zadeh, Dariush Habibollah
|
|
|
30 |
2 |
|
artikel
|
| 3 |
Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges
|
Lakhera, Shradha
|
|
|
30 |
2 |
|
artikel
|
| 4 |
Effect of O-doping on electronic and optical properties of monolayer MoSe2 under shear deformation
|
Su, Dan
|
|
|
30 |
2 |
|
artikel
|
| 5 |
Effects of intramolecular hydrogen bonding on nuclear magnetic resonance, electron paramagnetic resonance and molecular docking studies: Mexiletine molecule
|
Tasdemir, Halil Ugur
|
|
|
30 |
2 |
|
artikel
|
| 6 |
Effects of sp3 bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations
|
Wu, Cheng-Da
|
|
|
30 |
2 |
|
artikel
|
| 7 |
Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrodinger equation for combined potentials via NUFA method
|
Reggab, Khalid
|
|
|
30 |
2 |
|
artikel
|
| 8 |
Enhanced hydrogen storage of alkaline earth metal-decorated Bn (n = 3–14) nanoclusters: a DFT study
|
Duraisamy, Parimala devi
|
|
|
30 |
2 |
|
artikel
|
| 9 |
First-principles calculations of bulk XTe2 (X = Mo, W) as anode materials for Ca ion battery
|
Fu, Tao
|
|
|
30 |
2 |
|
artikel
|
| 10 |
First principles molecular dynamics simulation and thermal decomposition kinetics study of CL-20
|
Wu, Jia
|
|
|
30 |
2 |
|
artikel
|
| 11 |
First-principles study of the effect of doping on the optoelectronic properties of defective monolayers of MoSe2
|
Su, Dan
|
|
|
30 |
2 |
|
artikel
|
| 12 |
First-principles study of the electronic structure and optical properties of C-doped SnS2
|
Yang, Nan
|
|
|
30 |
2 |
|
artikel
|
| 13 |
First principle study of ATiO3 (A=Ti,Sr) materials for photovoltaic applications
|
Allan, Lynet
|
|
|
30 |
2 |
|
artikel
|
| 14 |
First-principle study on the photoelectric properties of monolayer h-BN under different strain types
|
Li, ShaoRong
|
|
|
30 |
2 |
|
artikel
|
| 15 |
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?
|
Savino, Débora Feliciano
|
|
|
30 |
2 |
|
artikel
|
| 16 |
Hydration of p-aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters
|
Anni, Diane
|
|
|
30 |
2 |
|
artikel
|
| 17 |
Investigation of dislocation and twinning behavior in HMX under high-velocity impact employing molecular dynamics simulations
|
Yang, Can-shu
|
|
|
30 |
2 |
|
artikel
|
| 18 |
Investigations of the reaction mechanism of sodium with hydrogen fluoride to form sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer
|
Yu, Qinwei
|
|
|
30 |
2 |
|
artikel
|
| 19 |
Molecular dynamics study of the mechanical properties of hydrated calcium silicate enhanced by functionalized carbon nanotubes
|
Wei, Lin
|
|
|
30 |
2 |
|
artikel
|
| 20 |
Optimization of CHARMM force field parameters for ryanodine receptor inhibitory drug dantrolene using FFTK and FFParam
|
Uludag, Saliha Nur
|
|
|
30 |
2 |
|
artikel
|
| 21 |
Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach
|
Krishna, P. U. Neenu
|
|
|
30 |
2 |
|
artikel
|
| 22 |
Quantum chemical “Aufbau” principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable “chemion picture” of Euler-Hückel-type
|
Koch, Wolfhard H. G.
|
|
|
30 |
2 |
|
artikel
|
| 23 |
Simulation study of the effect of OGs on the adsorption of formaldehyde on modified activated carbon
|
Hu, Fengyu
|
|
|
30 |
2 |
|
artikel
|
| 24 |
Solvation energies of the ferrous ion in water and in ammonia at various temperatures
|
Boukar, Ousman
|
|
|
30 |
2 |
|
artikel
|
| 25 |
S288T mutation altering MmpL3 periplasmic domain channel and H-bond network: a novel dual drug resistance mechanism
|
Ge, Yutong
|
|
|
30 |
2 |
|
artikel
|
| 26 |
Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK1
|
Kailasam Natesan, Vennila
|
|
|
30 |
2 |
|
artikel
|
| 27 |
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way
|
Hassan, Abrar U.
|
|
|
30 |
2 |
|
artikel
|
| 28 |
Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations
|
Chen, Cheng
|
|
|
30 |
2 |
|
artikel
|
| 29 |
The formation mechanism of twin type shear bands in β-HMX: molecular rotation and translation
|
Li, Jiahui
|
|
|
30 |
2 |
|
artikel
|
| 30 |
Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques
|
Ahmed, Reshad Bushra
|
|
|
30 |
2 |
|
artikel
|
| 31 |
Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions
|
Zhao, Xueshuang
|
|
|
30 |
2 |
|
artikel
|
| 32 |
Utility of structural engineering on the monitoring of acrolein by aluminum nitride nano tube
|
Al- Bayati, Alaa Dhari Jawad
|
|
|
30 |
2 |
|
artikel
|
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