Assessment of the TCA functional in computational chemistry and solid-state physics E. FabianoL. A. ConstantinP. Cortona Regular Article 23 October 2015 Article: 139
On the non-integer number of particles in molecular system domains: treatment and description Roberto C. Bochicchio Regular Article 23 October 2015 Article: 138
Mechanism of the sequential activation of two C–H bonds of a NHC N-methyl group on a triruthenium carbonyl cluster Jing YanZhe HanChengbu Liu Regular Article 22 October 2015 Article: 137
Erratum to: Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4 P. JerabekG. Frenking Erratum 20 October 2015 Article: 136
Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine Timothy L. FletcherPaul L. A. Popelier Regular Article Open access 17 October 2015 Article: 135
Relations between real molecules through abstract molecules: the reference cluster approach Paul G. Mezey Regular Article 16 October 2015 Article: 134
Insights into the chemical meanings of the reaction electronic flux Christophe MorellVincent TognettiHenry Chermette Regular Article 16 October 2015 Article: 133
A QM/MM program using frozen localized orbitals and the Huzinaga equation Bence HégelyFerenc BogárMihály Kállay Regular Article 16 October 2015 Article: 132
Complex centers of hydrogen in tin dioxide P. D. BorgesL. ScolfaroL. V. C. Assali Regular Article 15 October 2015 Article: 131
Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets David FellerKirk A. PetersonBranko Ruscic Erratum 14 October 2015 Article: 130
Determination of the collective modes from the quantum-mechanical time-correlation functions Bing GuSophya Garashchuk Regular Article 14 October 2015 Article: 129
Photodissociation dynamics of the \(\hbox {D}_{2}^{+}\) ion initiated by several different laser pulses Gábor J. HalászAndrás CsehiÁgnes Vibók Regular Article 14 October 2015 Article: 128
Estimation of individual NH···X (X = N, O) hydrogen bonding energies in some complexes involving multiple hydrogen bonds using NBO calculations Sotoodeh BagheriHamid Reza MasoodiMaryam Nosrat Abadi Regular Article 13 October 2015 Article: 127
Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme Md Al Mamunur RashidSoo Gyeong ChoCheol Ho Choi Regular Article 13 October 2015 Article: 126
Spin contamination and noncollinearity in general complex Hartree–Fock wave functions Patrick Cassam-Chenaï Regular Article 12 October 2015 Article: 125
Thermodynamic stability of neutral and anionic PFOAs Abdel HidalgoThomas GirodayNelaine Mora-Diez Regular Article 08 October 2015 Article: 124
Combination of many-body perturbation theory and quantum electrodynamics Ingvar LindgrenJohan HolmbergSten Salomonson Regular Article 06 October 2015 Article: 123
Gauche effects of glucopyranose by QM/MM-MD simulations Nizam UddinManik Kumer GhoshCheol Ho Choi Regular Article 05 October 2015 Article: 122