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Journal of Computational Chemistry|April 10, 2016
Sampling free energy surfaces as slices by combining umbrella sampling and metadynamicsShalini Awasthi, Venkat Kapil, Nisanth N NairJournal of Computational Chemistry|April 20, 2016
Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT studyFrancesco Zaccaria, Lando P Wolters, Célia Fonseca Guerra, et al.Journal of Computational Chemistry|April 15, 2016
PDielec: The calculation of infrared and terahertz absorption for powdered crystalsJohn Kendrick, Andrew D BurnettJournal of Computational Chemistry|April 15, 2016
Modeling a halogen dance reaction mechanism: A density functional theory studyLeighton Jones, Benjamin J WhitakerJournal of Computational Chemistry|August 8, 2017
Intramolecular interactions in sterically crowded hydrocarbon moleculesOinam Romesh Meitei, Andreas HeßelmannJournal of Computational Chemistry|August 9, 2017
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functionalJun Chen, Neil Qiang Su, Xin Xu, et al.Journal of Computational Chemistry|July 28, 2017
Ab Initio energetics of SiO bond cleavageCarolin Hühn, Andreas Erlebach, Dorothea Mey, et al.Journal of Computational Chemistry|July 28, 2017
PyRETIS: A well-done, medium-sized python library for rare eventsAnders Lervik, Enrico Riccardi, Titus S van ErpJournal of Computational Chemistry|August 3, 2017
Electronic structure, magnetic properties, and mixed valence character of Ce2 Ni3 Si5 from first principles calculationsIsmail A M IbrahimPageof 598