Guanidinium cation–water clusters M. PrakashT. VanidasanV. Subramanian Regular Article 05 July 2018 Article: 108
Keto–enol tautomerism in micro-hydrated acetylacetone: an atoms-in-molecules study Bastien CasierNicolas SisouratNathalie Capron Regular Article 04 July 2018 Article: 107
Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments A. SimonJ. P. ChampeauxM. Sence Regular Article 04 July 2018 Article: 106
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with H radicals in fuel cells: addition–elimination bond-breaking reactions in a model molecule Jonathan E. StevensKimberly D. UtterbeckMalcolm N. Spicer Regular Article 04 July 2018 Article: 105
Theoretical study of boron nitride nanotubes as drug delivery vehicles of some anticancer drugs Hong XuQi WangXiangfeng Chu Regular Article 02 July 2018 Article: 104
Field-independent current strength Guglielmo MonacoRiccardo Zanasi Regular Article 02 July 2018 Article: 103
β-In2S3 for photovoltaic devices: investigation of the native point defects with ab initio first-principle calculations Adrien StoliaroffNicolas BarreauCamille Latouche Regular Article 02 July 2018 Article: 102
Molecular dynamics simulation of human estrogen receptor free and bound to morpholine ether benzophenone inhibitor Amneh ShtaiwiRohana AdnanMohammed Al-Qattan Regular Article 30 June 2018 Article: 101
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex Teemu JärvinenJan LundellPrzemysław Dopieralski Regular Article 29 June 2018 Article: 100
Electronic structure and structural diversity in indenyl in heterobinuclear transition-metal half-sandwich complexes Samia DridehBachir ZouchouneJean-Yves Saillard Regular Article 27 June 2018 Article: 99
Mn–graphene single-atom catalyst evaluated for CO oxidation by computational screening Lu XuLi-Ming YangEric Ganz Regular Article 23 June 2018 Article: 98
Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena Pablo SanzM. Merced Montero-CampilloJosé Elguero Regular Article 20 June 2018 Article: 97
An improved model to calculate equilibrium constants for formation of peroxy radical–water complexes Randall B. ShirtsSambhav R. KumbhaniJaron C. Hansen Regular Article 19 June 2018 Article: 96
A computational study of the effect of ionic liquid anions on Reichardt’s dye solvatochromism Christian Silvio PomelliCinzia Chiappe Regular Article 18 June 2018 Article: 95
Ab initio static and metadynamics investigations of the Wittig reaction Abdelghani AddaRatiba Hadjadj-AoulAbdelghani Mohamed Krallafa Regular Article 16 June 2018 Article: 94
A new equation of state for real gases developed into the framework of Bader’s Theory Christian Tantardini Regular Article 16 June 2018 Article: 93
Remarkable aromaticity of cobalt bis(dicarbollide) derivatives: a NICS study Geórgia M. A. Junqueira Letter 15 June 2018 Article: 92
A theoretical study of the reaction mechanism and rate constant of C4H (\( {{\tilde{\text{X}}}}^{2} {\varSigma^{ + }} \)) + C2H6 Ruiping HuoXiang ZhangTao Zhang Regular Article 15 June 2018 Article: 91
Application of Hirshfeld surfaces, semiempirical calculations and molecular dynamics analysis to study the intermolecular interactions, reactivity and dynamics of two polyoxometalate compounds Ali HarchaniAmor Haddad Regular Article 14 June 2018 Article: 90
Insights into the decarboxylative hydroxylation of salicylate catalyzed by the Flavin-dependent monooxygenase salicylate hydroxylase Xiya WangQianqian HouYongjun Liu Regular Article 14 June 2018 Article: 89
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water María C. CaputoPatricio F. ProvasiStephan P. A. Sauer Regular Article 08 June 2018 Article: 88
