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Journal of Computational Chemistry|February 19, 2014
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data modelElda Rossi, Stefano Evangelisti, Antonio Laganà, et al.Journal of Computational Chemistry|February 13, 2017
Insulin mimetic peptide S371 folds into a helical structureHossein Mohammadiarani, Harish VashisthJournal of Computational Chemistry|January 28, 2017
Automated first-principles mapping for phase-change materialsMarc Esser, Stefan Maintz, Richard DronskowskiJournal of Computational Chemistry|January 20, 2017
Extreme biophysics: Enzymes under pressureQi Huang, Jocelyn M Rodgers, Russell J Hemley, et al.Journal of Computational Chemistry|January 24, 2017
Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anionsMartina Rubešová, Veronika Jurásková, Petr SlavíčekJournal of Computational Chemistry|January 24, 2017
A surface site interaction point methodology for macromolecules and huge molecular databasesAntoni Oliver, Christopher A Hunter, Rafel Prohens, et al.Journal of Computational Chemistry|January 12, 2017
Introduction of steered molecular dynamics into UNRES coarse-grained simulations packageAdam K Sieradzan, Rafał JakubowskiJournal of Computational Chemistry|March 23, 2019
Tunable model promoters in DFT simulations of catalystsAndrew Mahler, Kassidy Panno, Benjamin G Janesko, et al.Journal of Computational Chemistry|April 6, 2019
Modeling halogen bonding with planewave density functional theory: Accuracy and challengesShi Jun Ang, Cher Tian Ser, Ming Wah WongJournal of Computational Chemistry|March 29, 2019
Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond MethodGraham D Fletcher, Colleen Bertoni, Murat Keçeli, et al.Pageof 593