Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X---BrCl Junyong WuHua YanGuoliang Dai Original Paper 06 January 2019 Article: 28
Geometries, stabilities, and magnetic properties of Co2Bn (n = 1–10) clusters Aiqin HaoHaibo XueJianfeng Jia Original Paper 06 January 2019 Article: 27
Thermochemistry and kinetic analysis for the conversion of furfural to valuable added products Natalia PinoDiana LópezJuan F. Espinal Original Paper 05 January 2019 Article: 26
Theoretical study on polynitro imidazo [4, 5-e] oxadiazolo [3, 4-b] pyrazine compounds Peng LianSong ChenWei-Peng Lai Original Paper 05 January 2019 Article: 25
Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV Dawid FaronPiotr SkurskiIwona Anusiewicz Original Paper Open access 05 January 2019 Article: 24
Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs) Butong LiMengchun ZhouYinli Guo Original Paper 05 January 2019 Article: 23
Correction of diffusion calculations when using two types of non-rectangular simulation boxes in molecular simulations Ting CaoXiangfei JiXiaofeng Yang Original Paper 04 January 2019 Article: 22
Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computation A. Rodríguez JuárezM. Salazar VillanuevaE. Chigo Anota Original Paper 04 January 2019 Article: 21
Understanding the nature of bonding interactions in the carbonic acid dimers Andy D. Zapata–EscobarJuliana Andrea Murillo–LópezAlbeiro Restrepo Original Paper 04 January 2019 Article: 20
The chalcogen bond in F2P(S)N⋅⋅⋅SX2, F2PNS⋅⋅⋅SX2, F2PSN⋅⋅⋅SX2 (X = F, Cl, Br, OH, CH3, NH2) complexes Nan YanSuhong HuoLingpeng Meng Original Paper 04 January 2019 Article: 19
Computational study of metal complexes formed with EDTA, melatonin, and its main metabolites: implications in lead intoxication and clues to a plausible alternative treatment Erik Díaz-CervantesMarco A. García-RevillaJuvencio Robles Original Paper 04 January 2019 Article: 18
A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxide Indu KumariNavjot KaurNeetu Goel Original Paper 04 January 2019 Article: 17
Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses Daniela Guzmán-AngelSoledad Gutiérrez-OlivaAlejandro Toro-Labbé Original Paper 04 January 2019 Article: 16
Structure and function prediction of arsenate reductase from Deinococcus indicus DR1 Deepika ChauhanPulkit A. SrivastavaRicha Priyadarshini Original Paper 04 January 2019 Article: 15
Mechanistic study on the intramolecular oxa-[4 + 2] cycloaddition of substituted o-divinylbenzenes XingHui Zhang Original Paper 04 January 2019 Article: 14
Electrostatic explanation of D1228V/H/N-induced c-Met resistance and sensitivity to type I and type II kinase inhibitors in targeted gastric cancer therapy Zhen XuPingping HuJianzhong Xu Original Paper 03 January 2019 Article: 13
Computational estimation of the acidities of purines and indoles Kara L. GeremiaPaul G. Seybold Original Paper 03 January 2019 Article: 12
Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight Renato P. OrenhaGiovanni F. CaramoriSérgio E. Galembeck Original Paper 03 January 2019 Article: 11
Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation Gui-Yun HangWen-Li YuJin-Tao Wang Original Paper 03 January 2019 Article: 10
Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers S. ElKhattabiM. HachiM. Bouachrine Original Paper 02 January 2019 Article: 9
The symmetry breaking phenomenon in heteronine analogues due to the pseudo Jahn-Teller effect Ali Reza Ilkhani Original Paper 02 January 2019 Article: 8
An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry James J. P. Stewart Original Paper Open access 26 December 2018 Article: 7
Does the stability of the stacking motif surpass the planar motif in 2-amino-4-nitrophenol? — a CCSD(T) analysis Palanisamy Deepa Original Paper 18 December 2018 Article: 6
A simulation environment for polymeric nanoparticles based on multi-agent systems Alexandre de O. ZamberlanGuilherme C. KurtzSolange B. Fagan Software Report 18 December 2018 Article: 5
Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes Jorge Alfonso Arvayo-ZatarainFernando Favela-RosalesAmir Maldonado Original Paper 15 December 2018 Article: 4
Thermodynamics of helix formation in small peptides of varying length in vacuo, in implicit solvent, and in explicit solvent Xiaohui WangBoming DengZhaoxi Sun Original Paper 12 December 2018 Article: 3
Aluminum cluster for CO and O2 adsorption Bipasa SamantaTurbasu SenguptaSourav Pal Original Paper 06 December 2018 Article: 2
Perfluorinated compounds binding to estrogen receptor of different species: a molecular dynamic modeling Kaili QuJuanjuan SongChunyan Zhao Original Paper 05 December 2018 Article: 1