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Journal of Computational Chemistry|August 24, 2017
Evaluating electronic structure methods for accurate calculation of 19 F chemical shifts in fluorinated amino acidsJayangika N Dahanayake, Chandana Kasireddy, Jonathan M Ellis, et al.Journal of Computational Chemistry|January 31, 2018
All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effectsYusuke Kondo, Masato Kobayashi, Tomoko Akama, et al.Journal of Computational Chemistry|January 10, 2018
ART-RRT: As-Rigid-As-Possible exploration of ligand unbinding pathwaysMinh Khoa Nguyen, Léonard Jaillet, Stéphane RedonJournal of Computational Chemistry|January 10, 2018
Collision-free poisson motion planning in ultra high-dimensional molecular conformation spacesRasmus Fonseca, Dominik Budday, Henry van den BedemJournal of Computational Chemistry|January 10, 2018
The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motionJames S M Anderson, Paul W AyersJournal of Computational Chemistry|May 14, 2022
Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut-offsLeighton Wilson, Robert Krasny, Tyler LuchkoJournal of Computational Chemistry|May 24, 2022
PyFREC 2.0: Software for excitation energy transfer modelingDmitri KosenkovJournal of Computational Chemistry|May 25, 2022
Rearrangement of dicarboranyl methyl cation to icosahedral C3 B9 H12 + : An ab initio dynamics viewD Sravanakumar Perumalla, Sagar Ghorai, Tanmoy Pal, et al.Journal of Computational Chemistry|May 27, 2022
Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systemsK Anton Feenstra, Berk Hess, Herman J C BerendsenJournal of Computational Chemistry|May 27, 2022
Continuous symmetry measures: Finding the closest C2 -symmetric object or closest reflection-symmetric object using unit quaternionsYair Salomon, David AvnirPageof 593