Computational study on ionic and ion pair methylation reactions of enethiolates and their lithium salts Elambalassery G. JayasreeSoorya Sreedevi Regular Article 01 November 2018 Article: 160
Multiple bond breaking with APSG-based correlation methods: comparison of two approaches Ádám MargócsyPiotr KowalskiÁgnes Szabados Regular Article 01 November 2018 Article: 159
Describing transition metal homogeneous catalysis using the random phase approximation Julianna ChedidNashali M. FerraraHenk Eshuis Regular Article 01 November 2018 Article: 158
Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage Károly Németh Regular Article 01 November 2018 Article: 157
Critical assessment of charge transfer estimates in non-covalent graphene doping Iann C. GerberR. Poteau Regular Article 31 October 2018 Article: 156
Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method Andreas HeßelmannJános Ángyán Regular Article 31 October 2018 Article: 155
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis Francesco Silvio GentileSimone SalustroRoberto Dovesi Regular Article 31 October 2018 Article: 154
ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure Alston J. MisquittaAnthony J. Stone Regular Article Open access 31 October 2018 Article: 153
Time-independent density functional theory for degenerate excited states of Coulomb systems P. W. AyersM. LevyÁ. Nagy Regular Article 31 October 2018 Article: 152
Computational characterization of the herbicide metolachlor and its mono-hydroxylated photodegradation products Zoi SaltaAgnie M. KosmasOscar N. Ventura Regular Article 31 October 2018 Article: 151
Scalars, vectors and tensors evolving from slabs to bulk Michel RératFabien PascaleRoberto Dovesi Regular Article 29 October 2018 Article: 150
The inverse boundary value problem: application in many-body perturbation theory Péter R. SurjánZsuzsanna É. MihálkaÁgnes Szabados Regular Article 29 October 2018 Article: 149
Validation of approximate nonempirical scoring model for menin-mixed lineage leukemia inhibitors Wiktoria JedwabnyTomasz CierpickiEdyta Dyguda-Kazimierowicz Regular Article Open access 25 October 2018 Article: 148
Theoretical simulation of experimental imaging results for the isotopic H + CH4/CD4 reactions Joaquin Espinosa-GarciaLaurent Bonnet Letter 24 October 2018 Article: 147
Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C–H bond activation Telles Cardoso SilvaMaíra dos Santos PiresTeodorico Castro Ramalho Regular Article 22 October 2018 Article: 146
Rational design of diketopyrrolopyrrole-based multifunctional materials for organic light-emitting diodes and organic solar cells Ruifa JinXiaofei ZhangAhmad Irfan Regular Article 22 October 2018 Article: 145
The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide Cairedine KalaiMohammad Esmaïl AlikhaniEmilie-Laure Zins Regular Article 22 October 2018 Article: 144
On the theoretical rationalization of intermolecular interactions: insights from DFT energy partitioning schemes Mojtaba AlipourFaezeh Taravat Regular Article 20 October 2018 Article: 143
Full-potential DFT study of CO dissociation on Fe–Cu cluster Maryam FarsadMohammadReza ElahifardReza Behjatmanesh-Ardakani Regular Article 19 October 2018 Article: 142
Pentacoordinated, square pyramidal cationic PCP Ni(II) pincer complexes: ELF and QTAIM topological analyses of nickel–triflate interactions Christine LepetitBoris VabreDavit Zargarian Regular Article 19 October 2018 Article: 141
A reversible numerical integrator of the isokinetic equations of motion Dimitri N. Laikov Regular Article 19 October 2018 Article: 140
Computational study of mbandakamine A: a dimeric naphthylisoquinoline alkaloid with antimalarial activity Mireille K. BilondaLiliana Mammino Regular Article 17 October 2018 Article: 139
De glaciēbus or deductive molecular mechanics of ice polymorphs Andrei L. Tchougréeff Regular Article 17 October 2018 Article: 138
A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion Mina AryaJoakim NiklassonKim Bolton Regular Article Open access 17 October 2018 Article: 137
