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Journal of Computational Chemistry|June 11, 2013
Parallelization of a multiconfigurational perturbation theorySteven Vancoillie, Mickaël G Delcey, Roland Lindh, et al.Journal of Computational Chemistry|August 16, 2014
Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexesAlexander Hoffmann, Richard Grunzke, Sonja Herres-PawlisJournal of Computational Chemistry|October 1, 2013
Batch tautomer generation with MolTPCThorsten Will, Michael C Hutter, Johann Jauch, et al.Journal of Computational Chemistry|October 30, 2013
Chemical mechanism of surface-enhanced Raman scattering spectrum of pyridine adsorbed on Ag cluster: ab initio molecular dynamics approachJen-Ping Su, Yung-Ting Lee, Shao-Yu Lu, et al.Journal of Computational Chemistry|November 20, 2013
A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculationsPablo García-Risueño, Joseba Alberdi-Rodriguez, Micael J T Oliveira, et al.Journal of Computational Chemistry|December 12, 2013
LEAP: highly accurate prediction of protein loop conformations by integrating coarse-grained sampling and optimized energy scores with all-atom refinement of backbone and side chainsShide Liang, Chi Zhang, Yaoqi ZhouJournal of Computational Chemistry|October 18, 2013
Kinetic energy decomposition scheme based on information theoryYutaka Imamura, Jun Suzuki, Hiromi NakaiJournal of Computational Chemistry|October 29, 2014
Prediction of the reduction potential of tris(2,2'-bipyridinyl)iron(III/II) derivativesHyungjun Kim, Joungwon Park, Yoon Sup LeeJournal of Computational Chemistry|April 13, 2026
Quantum Interference and Aromaticity Control in Triazine-Based Molecular Junctions: A Combined Green's Function and Density Functional Theory StudySergio Moles Quintero, Artur Brotons-Rufes, Irene Casademont-Reig, et al.Journal of Computational Chemistry|June 1, 2016
Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubesAna M Torres, Steve Scheiner, Ajit K Roy, et al.Pageof 598