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Journal of Computational Chemistry|February 18, 2015
Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applicationsAvijit Sen, Sangita Sen, Pradipta Kumar Samanta, et al.Journal of Computational Chemistry|March 3, 2015
Theoretical investigation of the halogen bonded complexes between carbonyl bases and molecular chlorineWiktor Zierkiewicz, Dariusz C Bieńko, Danuta Michalska, et al.Journal of Computational Chemistry|March 30, 2023
On the computation of frequency-dependent molecular magnetizabilities via dynamical charge and current electron densitiesFrancesco Ferdinando Summa, Riccardo Zanasi, Paolo LazzerettiJournal of Computational Chemistry|July 12, 2020
Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theoryEvan Walter Clark Spotte-Smith, Peiyuan Yu, Samuel M Blau, et al.Journal of Computational Chemistry|July 2, 2020
Photochemistry in the strong coupling regime: A trajectory surface hopping schemeJacopo Fregoni, Stefano Corni, Maurizio Persico, et al.Journal of Computational Chemistry|March 5, 2015
Symmetry classification of electron and phonon states in TiO2 -based nanowires and nanotubesRobert A Evarestov, Andrej I PaninJournal of Computational Chemistry|March 5, 2015
Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational studyLiudmyla K Sviatenko, Olexandr Isayev, Leonid Gorb, et al.Journal of Computational Chemistry|July 4, 2020
SuSMoST: Surface Science Modeling and Simulation ToolkitSergey S Akimenko, Galina D Anisimova, Anastasiya I Fadeeva, et al.Journal of Computational Chemistry|April 12, 2021
A strategy for proline and glycine mutations to proteins with alchemical free energy calculationsRyan L Hayes, Charles L BrooksJournal of Computational Chemistry|March 31, 2023
Geometric constraints within tripeptides and the existence of tripeptide reconstructionsTimothée O'Donnell, Viraj Agashe, Frédéric CazalsPageof 598