Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach P. U. Neenu KrishnaK. Muraleedharan Original Paper 01 February 2024 Article: 57
First-principle study on the photoelectric properties of monolayer h-BN under different strain types ShaoRong LiHao WangDongWei Qiao Original Paper 31 January 2024 Article: 56
Enhanced hydrogen storage of alkaline earth metal-decorated Bn (n = 3–14) nanoclusters: a DFT study Parimala devi DuraisamyPrince Makarios Paul SAbiram Angamuthu Original Paper 31 January 2024 Article: 55
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease? Débora Feliciano SavinoJoão Vitor SilvaJeanine Giarolla Original Paper 30 January 2024 Article: 54
Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrodinger equation for combined potentials via NUFA method Khalid Reggab Original Paper 29 January 2024 Article: 53
Solvation energies of the ferrous ion in water and in ammonia at various temperatures Ousman BoukarJean Jules FifenMarrigje Marianne Conradie Original Paper 29 January 2024 Article: 52
Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK1 Vennila Kailasam NatesanElango Kuppannagounder Pitchaimuthu Original Paper 26 January 2024 Article: 51
Investigation of dislocation and twinning behavior in HMX under high-velocity impact employing molecular dynamics simulations Can-shu YangShu-hai Zhang Original Paper 25 January 2024 Article: 50
Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions Xueshuang ZhaoYunzhou LinLihang Chen Original Paper 25 January 2024 Article: 49
Molecular dynamics study of the mechanical properties of hydrated calcium silicate enhanced by functionalized carbon nanotubes Lin WeiGuiLi LiuGuoYing Zhang Original Paper 25 January 2024 Article: 48
Quantum chemical “Aufbau” principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable “chemion picture” of Euler-Hückel-type Wolfhard H. G. Koch Original Paper Open access 24 January 2024 Article: 47
Optimization of CHARMM force field parameters for ryanodine receptor inhibitory drug dantrolene using FFTK and FFParam Saliha Nur AkcayCemil Can SaylanSefer Baday Original Paper 23 January 2024 Article: 46
Building a new reasonable molecular theory⊗ Dariush Habibollah Zadeh Original Paper 23 January 2024 Article: 45
Simulation study of the effect of OGs on the adsorption of formaldehyde on modified activated carbon Fengyu HuRencheng Zhu Original Paper 19 January 2024 Article: 44
A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations Timothy MandaGodfrey Okumu BarasaAnthony M. S. Pembere Original Paper 18 January 2024 Article: 43
Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations Cheng ChenYaxin Li Original Paper 16 January 2024 Article: 42
Effects of intramolecular hydrogen bonding on nuclear magnetic resonance, electron paramagnetic resonance and molecular docking studies: Mexiletine molecule Halil Ugur Tasdemir Original Paper 16 January 2024 Article: 41
Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques Reshad Bushra AhmedBoobalan Maria SusaiL. Muruganandam Original Paper 16 January 2024 Article: 40
S288T mutation altering MmpL3 periplasmic domain channel and H-bond network: a novel dual drug resistance mechanism Yutong GeQing LuoWeiwei Ouyang Original Paper 15 January 2024 Article: 39
Hydration of \(p-\)aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters Diane AnniJean Claude Amika MbemaJeanet Conradie Original Paper Open access 12 January 2024 Article: 38
Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges Shradha LakheraMeenakshi RanaKamal Devlal Original Paper 12 January 2024 Article: 37
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way Abrar U. HassanSajjad H. Sumrra Original Paper 11 January 2024 Article: 36
First-principles study of the electronic structure and optical properties of C-doped SnS2 Nan YangYing WangGuoying Zhang Original Paper 11 January 2024 Article: 35
First-principles calculations of bulk XTe2 (X = Mo, W) as anode materials for Ca ion battery Tao FuYuan FengXian Li Original Paper 11 January 2024 Article: 34
First principles molecular dynamics simulation and thermal decomposition kinetics study of CL-20 Jia WuJianbo HuZhirong Suo Original Paper 11 January 2024 Article: 33
First principle study of ATiO\(_3\) (A=Ti,Sr) materials for photovoltaic applications Lynet AllanWinfred M. MulwaRobinson J. Musembi Original Paper Open access 10 January 2024 Article: 32
Utility of structural engineering on the monitoring of acrolein by aluminum nitride nano tube Alaa Dhari Jawad Al- BayatiAhmed HasoonAhmed H. R. Alawadi Original Paper 09 January 2024 Article: 31
The formation mechanism of twin type shear bands in β-HMX: molecular rotation and translation Jiahui LiChuanguo ZhangZhi Zeng Original Paper 09 January 2024 Article: 30
First-principles study of the effect of doping on the optoelectronic properties of defective monolayers of MoSe2 Dan SuGuili LiuGuoying Zhang Original Paper 09 January 2024 Article: 29
Effects of sp3 bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations Cheng-Da WuNan-Yo YehPo-Chien Cheng Original Paper 09 January 2024 Article: 28
Effect of O-doping on electronic and optical properties of monolayer MoSe2 under shear deformation Dan SuGuili LiuGuoying Zhang Original Paper 09 January 2024 Article: 27
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 Qinwei YuJianming YangPan-Pan Zhou Original Paper 08 January 2024 Article: 26