Excitation of rhodamine 800 in aqueous media: a theoretical investigation Victor V. Kostjukov Original Paper 02 February 2022 Article: 52
An in silico study to unveil potential drugs and vaccine chimera for HBV capsid assembly protein: combined molecular docking and dynamics simulation approach Saba IsmailYasir WaheedKhulah Sadia Original Paper 02 February 2022 Article: 51
Density functional theory investigation to surface modification of boron nitride nanotubes Ali A. RajhiSagr Alamri Original Paper 31 January 2022 Article: 50
Fluorinated graphene nanomaterial causes potential mechanical perturbations to a biomembrane Zonglin GuGuanhua XieJose Manuel Perez-Aguilar Original Paper 31 January 2022 Article: 49
DFT study on the synthesis of trifluoroacetophenone from palladium complex LnPd(Ph)CF3 (Ln = Xantphos or DtBPF) and CO XingXui ZhangXi WuShanShan Li Original Paper 26 January 2022 Article: 48
The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study Ke WangWeiGang ZhangWenJiao Dan Original Paper 26 January 2022 Article: 47
Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene Muhammad HussnainRao Aqil ShehzadMuhammad Yaseen Original Paper 26 January 2022 Article: 46
Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol Jiaxiang ZhaoYun XiaoJianlong Wang Original Paper 26 January 2022 Article: 45
Design, synthesis, and comparative study of optoelectronic properties of arylated triazine-based sulfanilamide derivatives through Suzuki–Miyaura cross-coupling reactions Iqra KhalidRasheed Ahmad KheraMuhammad Shahid Original Paper 26 January 2022 Article: 44
Residue interactions affecting the deprotonation of internal guanine moieties in oligodeoxyribonucleotides, calculated by FMO methods Julio C. González-OlveraAbsalom Zamorano-CarrilloReynaldo C. Pless Original Paper 25 January 2022 Article: 43
Effects of non-essential protein on D-glucose to control diabetes: DFT approach Shreya TiwaryHemant KumarMohan L. Verma Original Paper 25 January 2022 Article: 42
Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study Gao-Min WangWei ZengMi Zhong Original Paper 24 January 2022 Article: 41
A computational study on the potential application of carbon nitride nanosheets in Na-ion batteries Chenqing YeMingzhu Liu Original Paper 21 January 2022 Article: 40
Carbon-hydrogen bond activation in bridging cyclobutadiene ligands in unsaturated binuclear vanadium carbonyl derivatives Chongyao SongQifa LiuR. Bruce King Original Paper 20 January 2022 Article: 39
A molecular modeling on the boron trichloride gas detection by S- and Cr-doped graphyne Lianxue WuHongyu Zhang Original Paper 17 January 2022 Article: 38
Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods Mohammed ElhoudiRachid OukhribHicham Abou Oualid Original Paper 15 January 2022 Article: 37
The effects of mutation on the drug binding affinity of Neuraminidase: case study of Capsaicin using steered molecular dynamics simulation Danial SedighpourHadi Taghizadeh Original Paper 13 January 2022 Article: 36
Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase—a molecular modelling perspective Ntombikayise TembeKgothatso E. MachabaNdumiso N. Mhlongo Original Paper 13 January 2022 Article: 35
Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran K. PeriyasamyP. SakthivelSultan Erkan Original Paper 13 January 2022 Article: 34
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” Andriy KovalenkoVladimir Neburchilov Short comments 12 January 2022 Article: 33
Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment Anahita BakhshandehFatemeh ArdestaniMasoud Darvish Ganji Original Paper 11 January 2022 Article: 32
Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism Ania de la Nuez VeulensYoanna M. Álvarez GinarteLuis A. Montero Cabrera Original Paper 07 January 2022 Article: 31
Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study Kishant KumarAnand BhartiSantosh Mogurampelly Original Paper 07 January 2022 Article: 30