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Journal of Computational Chemistry|October 31, 2018
Weighted least square analysis method for free energy calculationsDan Hu, Xiaoqing Guan, Yukun WangJournal of Computational Chemistry|October 29, 2018
Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learningKeisuke Takahashi, Itsuki MiyazatoJournal of Computational Chemistry|October 29, 2018
First Principles Calculations Toward Understanding SERS of 2,2'-Bipyridyl Adsorbed on Au, Ag, and Au-Ag NanoalloyMasato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, et al.Journal of Computational Chemistry|February 16, 2019
PPI-Detect: A support vector machine model for sequence-based prediction of protein-protein interactionsSandra Romero-Molina, Yasser B Ruiz-Blanco, Mirja Harms, et al.Journal of Computational Chemistry|March 22, 2019
PKA17-A Coarse-Grain Grid-Based Methodology and Web-Based Software for Predicting Protein pK a ShiftsJohn P Cvitkovic, Connor D Pauplis, George A KaminskiJournal of Computational Chemistry|January 24, 2017
Three-body expansion of the fragment molecular orbital method combined with density-functional tight-bindingYoshio Nishimoto, Dmitri G FedorovJournal of Computational Chemistry|October 25, 2016
Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculationsAlvaro Muñoz-Castro, R Bruce KingJournal of Computational Chemistry|January 18, 2017
In situ data analytics and indexing of protein trajectoriesTravis Johnston, Boyu Zhang, Adam Liwo, et al.Journal of Computational Chemistry|October 15, 2009
Quantum mechanical studies on model alpha-pleated sheetsHao Wu, Alana Canfield, Jhashanath Adhikari, et al.Journal of Computational Chemistry|October 15, 2009
Intramolecular electronic communication in a dimethylaminoazobenzene-fullerene C60 dyad: an experimental and TD-DFT studyK Senthil Kumar, Archita PatnaikPageof 595