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Journal of Computational Chemistry|April 12, 2002
Energy-based reconstruction of a protein backbone from its alpha-carbon trace by a Monte-Carlo methodRajmund Kaźmierkiewicz, Adam Liwo, Harold A ScheragaJournal of Computational Chemistry|April 12, 2002
Role of bifurcation in the bond shifting of cyclooctatetraeneObis Castaño, Raúl Palmeiro, Luis Manuel Frutos, et al.Journal of Computational Chemistry|February 4, 2010
A massively multicore parallelization of the Kohn-Sham energy gradientsPhilip Brown, Christopher J Woods, Simon McIntosh-Smith, et al.Journal of Computational Chemistry|February 4, 2010
27 ps DFT molecular dynamics simulation of alpha-maltose: A reduced basis set studyUdo Schnupf, J L Willett, Frank A MomanyJournal of Computational Chemistry|November 6, 2009
Electronic structure and reactivity of guanylthiourea: a quantum chemical studyAhmed Mehdi, Legesse Adane, Dhilon S Patel, et al.Journal of Computational Chemistry|November 6, 2009
Mechanistic and kinetic investigations of N2H4 + OH reactionYizhen Tang, Jingyu Sun, Xiujuan Jia, et al.Journal of Computational Chemistry|December 3, 2005
Methane activation by chromium oxide cations in the gas phase: a theoretical studyIvan Rivalta, Nino Russo, Emilia SiciliaJournal of Computational Chemistry|December 3, 2005
Dynamics of flexible cycloalkanes. Ab initio and DFT study of the conformational energy hypersurface of cyclononaneFernando D Suvire, Luis N Santagata, José A Bombasaro, et al.Journal of Computational Chemistry|September 25, 2018
Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH3 PbI3 ) a dynamical bandgap semiconductor in 3D for photovoltaicsPradeep R Varadwaj, Arpita Varadwaj, Helder M Marques, et al.Journal of Computational Chemistry|September 25, 2018
stk: A python toolkit for supramolecular assemblyLukas Turcani, Enrico Berardo, Kim E JelfsPageof 598