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Journal of Computational Chemistry|February 10, 2015
Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin methodPetr Štěpánek, Petr BouřJournal of Computational Chemistry|June 27, 2014
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force fieldMike Devereux, Nohad Gresh, Jean-Philip Piquemal, et al.Journal of Computational Chemistry|February 27, 2015
Fep1d: a script for the analysis of reaction coordinatesPolina V Banushkina, Sergei V KrivovJournal of Computational Chemistry|February 18, 2015
Deformation of single-walled carbon nanotubes by interaction with graphene: a first-principles studyXiao Wang, Juan Yang, Ruoming Li, et al.Journal of Computational Chemistry|February 5, 2015
The adaptive buffered force QM/MM method in the CP2K and AMBER software packagesLetif Mones, Andrew Jones, Andreas W Götz, et al.Journal of Computational Chemistry|March 6, 2015
Electronic reorganization triggered by electron transfer: the intervalence charge transfer of a Fe³⁺/Fe²⁺ bimetallic complexAlex Domingo, Celestino Angeli, Coen de Graaf, et al.Journal of Computational Chemistry|April 2, 2015
Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroanilineRobert Zaleśny, Guangjun Tian, Christof Hättig, et al.Journal of Computational Chemistry|March 12, 2015
The topology of the Ehrenfest force density revisited. A different perspective based on Slater-type orbitalsJan DillenJournal of Computational Chemistry|March 13, 2015
Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigationNishamol Kuriakose, Kumar VankaJournal of Computational Chemistry|March 18, 2015
Gradient gravitational search: An efficient metaheuristic algorithm for global optimizationTirtharaj Dash, Prabhat K SahuPageof 598