Structural stability of binary \(\hbox {Pd}_{34-n}\hbox {M}_{n}\) (\(\hbox {M}=\hbox {Cu}\), Ag, Au) clusters Gabriela Fundora-GalanoEmilio Orgaz Regular Article 05 June 2018 Article: 87
A simple and operational test for external connectivity of tensors in many-body methods Michael Hanrath Regular Article 02 June 2018 Article: 86
Electronic structure and nonlinear optical properties of organic photovoltaic systems with potential applications on solar cell devices: a DFT approach Alfredo Guillén-LópezCornelio DelesmaJesús Muñiz Regular Article 01 June 2018 Article: 85
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes Stefano CapraseccaLorenzo CupelliniBenedetta Mennucci Regular Article 31 May 2018 Article: 84
Theoretical investigation of the electronic properties of alkali atoms interacting with helium rare gas using a pseudopotential approach Mouna Ben Hadj AyedRafika HamdiFlorent Xavier Gadéa Regular Article 31 May 2018 Article: 83
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study Franco EgidiGiulia Lo GerfoChiara Cappelli Regular Article 21 May 2018 Article: 82
Interfacial water at the low-rank coal surface: an experiment and simulation study Bao LiShengyu LiuLei Zhang Regular Article 17 May 2018 Article: 81
Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms Javier CerezoGiacomo PrampoliniIvo Cacelli Regular Article 16 May 2018 Article: 80
OCS isomerization and dissociation kinetics from statistical models Gustavo A. Lara-CruzGloria E. Moyano Regular Article 14 May 2018 Article: 79
Insights into conformational changes in AlkD bound to DNA with a yatakemycin adduct from computational simulations Pavel SilvestrovG. Andrés Cisneros Regular Article 12 May 2018 Article: 78
Effects of different electrodes and substituent groups on molecular switching Jingjuan YangXiaoxiao HanBin Liao Regular Article 11 May 2018 Article: 77
Reactivity of chlorogenic acid toward hydroxyl and methyl peroxy radicals relative to trolox in nonpolar media Jelena TošovićSvetlana Marković Regular Article 08 May 2018 Article: 76
Theoretical studies of the interfacial charge transfer and the effect of vdW correction on the interaction energy of non-metal doped ZnO and graphene oxide interface Chijioke Nduka PeterWilliam Wilson AnkuPenny Poomani Govender Regular Article 08 May 2018 Article: 75
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions Tommaso GiovanniniMatteo AmbrosettiChiara Cappelli Regular Article 07 May 2018 Article: 74
Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics Guillem AlbaredaJosep Maria BofillJaime Rubio-Martínez Regular Article 07 May 2018 Article: 73