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Journal of Computational Chemistry|March 29, 2017
Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approachKenji Hirano, Hiroshi Nakano, Yoshihide Nakao, et al.Journal of Computational Chemistry|March 29, 2017
Phage-like packing structures with mean field sequence dependenceChristopher G Myers, B Montgomery PettittJournal of Computational Chemistry|March 29, 2017
Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effectsShigeru Yamaguchi, Takahiro Nishimura, Yuta Hibe, et al.Journal of Computational Chemistry|February 14, 2017
Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cellsYaowarat Surakhot, Viktor Laszlo, Chirawat Chitpakdee, et al.Journal of Computational Chemistry|December 22, 2021
Using projection operators with maximum overlap methods to simplify challenging self-consistent field optimizationHector H Corzo, Ali Abou Taka, Aurora Pribram-Jones, et al.Journal of Computational Chemistry|November 6, 2021
CIFDock: A novel CHARMM-based flexible receptor-flexible ligand docking protocolSai L Vankayala, Luke C Warrensford, Amanda R Pittman, et al.Journal of Computational Chemistry|November 8, 2021
ParaCopasi: A package for parallel biochemical simulation and analysisLihuan Yuan, Chengkun Wu, Xiaowei Guo, et al.Journal of Computational Chemistry|December 4, 2021
XGBoost-based intelligence yield prediction and reaction factors analysis of amination reactionJing Dong, Lichao Peng, Xiaohui Yang, et al.Journal of Computational Chemistry|September 4, 2019
Modulation of membrane permeability by carbon dioxideHong Zhang, Xueguang Shao, François Dehez, et al.Journal of Computational Chemistry|February 21, 2019
Accelerating AIREBO: Navigating the Journey from Legacy to High-Performance CodeMarkus Höhnerbach, Paolo BientinesiPageof 594