Ab Initio Molecular Dynamics Studies of the Effect of Solvation by Room-Temperature Ionic Liquids on the Vibrational Properties of a N719-Chromophore/Titania Interface
- 期刊名称The Journal of Physical Chemistry C
- 作者Byrne, Aaron; Krishnan, Yogeshwaran; English, Niall J.
- 印刷ISSN1932-7447
- 电子ISSN1932-7455
- 文件大小3516.07KB
- 发表时间2018-11-13
- DOI10.1021/acs.jpcc.8b08248
Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing unitsZhang, Baofeng; Kilburg, Denise; Eastman, Peter; Pande, Vijay S.; Gallicchio, Emilio · Journal of Computational Chemistry · 2017
Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide ComplexesKilburg, Denise; Gallicchio, Emilio · Frontiers in Molecular Biosciences · 2018
Gaussian Expansions of OrbitalsMcKemmish, Laura K.; Gill, Peter M. W. · Journal of Chemical Theory and Computation · 2012
Free Energy Guided SamplingZhou, Ting; Caflisch, Amedeo · Journal of Chemical Theory and Computation · 2012
On Reaction Coordinate OptimalityKrivov, Sergei V. · Journal of Chemical Theory and Computation · 2013
Metadynamics with Adaptive GaussiansBranduardi, Davide; Bussi, Giovanni; Parrinello, Michele · Journal of Chemical Theory and Computation · 2012
Symmetry Conservation in Fukui FunctionsFlores-Moreno, Roberto · Journal of Chemical Theory and Computation · 2010
Transient Polymorphism in NaClGiberti, Federico; Tribello, Gareth A.; Parrinello, Michele · Journal of Chemical Theory and Computation · 2013
Developments in Theoretical ChemistryMcCoy, Anne B.; Scuseria, Gustavo E. · Journal of Chemical Theory and Computation · 2014
Connecting Pauling and Mulliken ElectronegativitiesHerrick, David R. · Journal of Chemical Theory and Computation · 2005