DFT-steric-based energy decomposition analysis of intermolecular interactions Dong FangJean-Philip PiquemalG. Andrés Cisneros Regular Article 08 April 2014 Article: 1484
SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons Wenjian LiuMark R. Hoffmann Regular Article 02 April 2014 Article: 1481
Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(H2O)1–5 clusters in the gas phase Nawee KungwanKhanittha KerdpolMario Barbatti Regular Article 22 March 2014 Article: 1480
Loss of a C2H n fragment from pyrene and circumcoronene Charles W. Bauschlicher Jr.Alessandra Ricca Regular Article 08 April 2014 Article: 1479
Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV–Vis absorption spectrum of para-nitroaniline as a case study Giovanni PiacenteVirginia D’AiutoAndrea Amadei Regular Article 19 March 2014 Article: 1478
Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals Hiroya NakataDmitri G. FedorovShinichiro Nakamura Regular Article 30 March 2014 Article: 1477
Studying chemical vapor deposition processes with theoretical chemistry Henrik PedersenSimon D. Elliott Overview 18 March 2014 Article: 1476
Atomic three- and four-body recurrence formulas and related summations Frank E. Harris Regular Article 25 March 2014 Article: 1475
Quantum chemical characterization of the \({\tilde{X}}(^{1} A_{1} )\), \({\tilde{a}}(^{3} B_{1} )\), \({\tilde{A}}(^{1} B_{1} )\) and \({\tilde{B}}(2{}^{1}A_{1} )\) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne George B. Bacskay Regular Article 26 March 2014 Article: 1474
Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine Iogann TolbatovDaniel M. Chipman Regular Article 25 March 2014 Article: 1473
How accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs? Mingwei WenJinliang JiangChun Wu Regular Article 18 March 2014 Article: 1471
Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE] x Bogdan FrecusCorneliu I. OpreaMihai A. Gîrţu Regular Article 13 March 2014 Article: 1470
Unitary group approach to the many-electron correlation problem: spin-dependent operators Xiangzhu LiJosef Paldus Regular Article 04 April 2014 Article: 1467
