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Journal of Computational Chemistry|October 28, 2017
Crystal Structure and Properties of Imidazo-Pyridine Ionic LiquidsMarco Farren-Dai, Stanley Cameron, Michel B Johnson, et al.Journal of Computational Chemistry|October 28, 2017
Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniquesGiuseppe Sciortino, Jaime Rodríguez-Guerra Pedregal, Agustí Lledós, et al.Journal of Computational Chemistry|October 31, 2017
Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent InteractionsSteve ScheinerJournal of Computational Chemistry|January 14, 2018
Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studiesChuancai Sun, Lijuan Zhu, Chao Zhang, et al.Journal of Computational Chemistry|March 14, 2018
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics packageDaniel J Mermelstein, Charles Lin, Gard Nelson, et al.Journal of Computational Chemistry|February 1, 2018
Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systemsTakafumi Shiraogawa, Masahiro Ehara, Sandro Jurinovich, et al.Journal of Computational Chemistry|December 29, 2017
Exploring the relevance of thiophene rings as bridge unit in acceptor-bridge-donor dyes on self-aggregation and performance in DSSCsXimena Zarate, Mario Saavedra-Torres, Angela Rodriguez-Serrano, et al.Journal of Computational Chemistry|February 22, 2018
Aluminum oxo-fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with waterJulia Schacht, Johannes Horst Budau, Nicola Gaston, et al.Journal of Computational Chemistry|February 22, 2018
molUP: A VMD plugin to handle QM and ONIOM calculations using the gaussian softwareHenrique S Fernandes, Maria J Ramos, Nuno M F S A CerqueiraJournal of Computational Chemistry|March 6, 2018
Automated reaction path searches for spin-forbidden reactionsToshiyuki Takayanagi, Taiki NakatomiPageof 598