Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension Makha NdaoFlorent GoujonPatrice Malfreyt Regular Article 04 January 2017 Article: 21
Studying lowest energy structures of carbon clusters by bond-order empirical potentials S. K. LaiIcuk SetiyawatiY. H. Tang Regular Article 30 December 2016 Article: 20
The local response of global descriptors Farnaz Heidar-ZadehStijn FiasPaul W. Ayers Regular Article 29 December 2016 Article: 19
Theoretical investigation on the decomposition reaction mechanisms and kinetics of methyl vinyl ether initialized by OH radical Yongmei MaKehe SuXiuqin Cai Regular Article 28 December 2016 Article: 18
Stability of formic acid/pyridine and isonicotinamide/formamide cocrystals by molecular dynamics simulations Frank José SalasEdgar Núñez-RojasJosé Alejandre Regular Article 26 December 2016 Article: 17
Structural and energetic properties of nitrile–BX3 complexes: substituent effects and their impact on condensed-phase sensitivity James A. Phillips Feature Article 23 December 2016 Article: 16
Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes Mateus A. GonçalvesLizandro S. SantosTeodorico C. Ramalho Regular Article 22 December 2016 Article: 15
A minimization principle for transition paths of maximum flux for collective variables Robert D. SkeelRuijun ZhaoCarol Beth Post Regular Article 21 December 2016 Article: 14
Reaction mechanism of cyanoethynyl radical (C3N) with ethylene (C2H4) to form C5H3N and H: a theoretical investigation Jiwon MoonJoonghan Kim Regular Article 19 December 2016 Article: 13
Why choose 9-cis retinal for therapy of congenital stationary night blindness caused by G90D rhodopsin? Peng XieYan Zhang Regular Article 19 December 2016 Article: 12
Computational scheme to determine local vibrations of large systems using elongation method Lin JinYun-an YanYuriko Aoki Regular Article 16 December 2016 Article: 11
Structure, stability and interactions in the complexes of carbonyls with cyanides Nguyen Ngoc TriNguyen Thi Hong ManNguyen Tien Trung Regular Article 08 December 2016 Article: 10
The Beckmann rearrangement in the framework of reaction electronic flux Santanab GiriRicardo Inostroza-RiveraMadhurima Jana Regular Article 08 December 2016 Article: 9
Three-state conical intersection optimization methods: development and implementation at QM/MM level Xiang-Yang LiuGanglong CuiWei-Hai Fang Regular Article 07 December 2016 Article: 8
The stability of the double amino acid against decarboxylation in gas and aqueous phases Sylwia Freza Regular Article 07 December 2016 Article: 7
H2 hitting on graphene supported palladium cluster: molecular dynamics simulations Antonio PrestianniFrancesco FerranteDario Duca Regular Article 05 December 2016 Article: 6
Understanding the reaction mechanism of the Lewis acid (MgBr2)-catalysed [3+2] cycloaddition reaction between C-methoxycarbonyl nitrone and 2-propen-1-ol: a DFT study A. I. AdjieufackI. M. NdassaL. R. Domingo Regular Article 03 December 2016 Article: 5
Multi-configuration spin-coupled description of organometallic reactions: a comparative study of the addition of RMBr (M = Mg and Zn) to acetone André M. HenriquesJoão G. S. MonteiroAndré G. H. Barbosa Regular Article 01 December 2016 Article: 4
The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, \(\hbox {AlH}^{+}\) and \(\hbox {AlH}^{-}\) Francesco FerranteAntonio PrestianniNerina Armata Regular Article 26 November 2016 Article: 3
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy) Piero UgliengoRoberto DovesiRoberto Orlando Preface 21 November 2016 Article: 2
Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory Luis R. DomingoMar Ríos-GutiérrezPatricia Pérez Regular Article 16 November 2016 Article: 1
