A first principle study of the structural, electronic, and temperature-dependent thermodynamic properties of graphene/MoS2 heterostructure Md. Tanver HossainMd. Ashiqur Rahman Original Paper 01 February 2020 Article: 40
Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor Hui LiXin ZhengXueye Wang Original Paper 01 February 2020 Article: 39
Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study Mrinal Kanti SiAnusuya SahaBishwajit Ganguly Original Paper 01 February 2020 Article: 38
Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods Aneta JezierskaJarosław J. Panek Original Paper 27 January 2020 Article: 37
DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N′-heterocycles Abdul Rashid UmarRichard TiaEvans Adei Original Paper 27 January 2020 Article: 36
Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study Sajad Ahmad Dar Original Paper 25 January 2020 Article: 35
The effect of group-substitution on the sensitization properties of alkynylrhenium(I) tricarbonyl diimine complexes adsorbed to TiO2(101) film surface: a theoretical study Ting-Ting ZhangHui-Ling HanHai-Shun Wu Original Paper 25 January 2020 Article: 34
Theoretical study of glycine amino acid adsorption on graphene oxide Ana C. Rossi-FernándezNery Villegas-EscobarAlejandro Toro-Labbé Original Paper 25 January 2020 Article: 33
A DFT study on the photoelectric properties of rubrene and its derivatives Manman ZhangZhengxia HuaYanyan Zhu Original Paper 22 January 2020 Article: 32
Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy Min LiBing TengJohn ZengHui Zhang Original Paper 21 January 2020 Article: 31
Dynamic fluxionality of ternary Mg2BeB8 cluster: a nanocompass Xiao-Ying ZhangJin-Chang Guo Original Paper 21 January 2020 Article: 30
Exploring the binding modes of cordycepin to human adenosine deaminase 1 (ADA1) compared to adenosine and 2’-deoxyadenosine Jitti NiramitranonPrapasiri Pongprayoon Original Paper 17 January 2020 Article: 29
Asymmetric ligand binding in homodimeric Enterobacter cloacae nitroreductase yields the Michaelis complex for nitroaromatic substrates Andrew J. Christofferson Original Paper 17 January 2020 Article: 28
A DFT study on the reaction mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy-oxazaborolidine catalyst derived from (–)-β-pinene Hichem Sadrik Kettouche Original Paper 16 January 2020 Article: 27
Screening of functional monomers and solvents for the molecular imprinting of paclitaxel separation: a theoretical study Lingling WangFengjian YangYuanzuo Li Original Paper 11 January 2020 Article: 26
Low-temperature dependence on the THz spectrum of CL-20/TNT energetic cocrystal by molecular dynamics simulations Lu ShiXiao-Hui DuanChong-Hua Pei Original Paper 11 January 2020 Article: 25
Transit of Procaspase-9 towards its activation. New mechanistic insights from molecular dynamics simulations Humberto Gasperin-SánchezClaudia G. Benítez-CardozaAbsalom Zamorano-Carrillo Original Paper 11 January 2020 Article: 24
In silico prediction of a new lead compound targeting enolase of trypanosomatids through structure-based virtual screening and molecular dynamic studies V. M. VidhyaB. S. LakshmiKarthe Ponnuraj Original Paper 07 January 2020 Article: 23
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies Benildo Sousa CavadaVinicius Jose Silva OsterneKyria Santiago Nascimento Original Paper 07 January 2020 Article: 22