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Journal of Computational Chemistry|September 27, 2007
Accelerating molecular modeling applications with graphics processorsJohn E Stone, James C Phillips, Lydia Freddolino, et al.Journal of Computational Chemistry|September 19, 2007
Prediction of protein loop conformations using multiscale modeling methods with physical energy scoring functionsMark A Olson, Michael Feig, Charles L BrooksJournal of Computational Chemistry|July 29, 2008
Time-dependent quantum study of the kinetics of the H(2S) + FO(2II) OH(2II) + F(2P) reactionFahrettin GogtasJournal of Computational Chemistry|July 19, 2008
Molecular dynamics/order parameter extrapolation for bionanosystem simulationsYinglong Miao, Peter J OrtolevaJournal of Computational Chemistry|February 15, 2022
Identification of novel inhibitors for Prp protein of Mycobacterium tuberculosis by structure based drug design, and molecular dynamics simulationsSreerama Rajasekhar, Soumyadip Das, Ramanathan Karuppasamy, et al.Journal of Computational Chemistry|February 7, 2022
Formation and infrared spectroscopic characterization of carbon suboxide complexes TM-η1 -C3 O2 and the inserted ketenylidene complexes OCTMCCO (TM=Cu, Ag, Au) in solid neonHongmin Li, Yangyu Zhou, Guanjun Wang, et al.Journal of Computational Chemistry|October 25, 2021
Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGoIlya V Popov, Timofei S Kushnir, Andrei L TchougréeffJournal of Computational Chemistry|February 11, 2022
The influence of tetrel bonds on the acidities of group 14 tetrafluoride - inorganic acid complexesJakub BrzeskiJournal of Computational Chemistry|June 12, 2019
Theoretical prediction of Ni(I)-catalyst for hydrosilylation of pyridine and quinolineVijay Singh, Shigeyoshi Sakaki, Milind M DeshmukhJournal of Computational Chemistry|June 6, 2019
PyFrag 2019-Automating the exploration and analysis of reaction mechanismsXiaobo Sun, Thomas M Soini, Jordi Poater, et al.Pageof 598