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Journal of Computational Chemistry|June 9, 2007
Numerical computations of molecular reactions in associated systems caused by the formation of fractal structuresD N Tarasov, R P TigerJournal of Computational Chemistry|June 9, 2007
PyFrag--Streamlining your reaction path analysisWillem-Jan Van Zeist, Célia Fonseca Guerra, F Matthias BickelhauptJournal of Computational Chemistry|June 15, 2007
Direct dynamics study on the reaction of acetaldehyde with ozoneJing Yang, Qian Shu Li, Shaowen ZhangJournal of Computational Chemistry|June 15, 2007
Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis setsYasuji Inada, Hideo OritaJournal of Computational Chemistry|June 15, 2007
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cationsNathan E Schultz, Yan Zhao, Donald G TruhlarJournal of Computational Chemistry|June 15, 2007
Analytical excited state forces for the time-dependent density-functional tight-binding methodD Heringer, T A Niehaus, M Wanko, et al.Journal of Computational Chemistry|May 16, 2007
A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculationsEmanuel H Rubensson, Elias Rudberg, Paweł SałekJournal of Computational Chemistry|December 19, 2008
Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentialsShih-Wei Chao, Arvin Huang-Te Li, Sheng D ChaoJournal of Computational Chemistry|December 19, 2008
Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equationsSéverine Queyroy, Haruki Nakamura, Ikuo FukudaJournal of Computational Chemistry|December 19, 2008
Multiple Markov transition matrix method: obtaining the stationary probability distribution from multiple simulationsShun Sakuraba, Akio KitaoPageof 598