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Journal of Chemical Theory and Computation|November 24, 2015
Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT MethodYu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, et al.Journal of Chemical Theory and Computation|November 24, 2015
Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond NetworkQuan Wan, Leonardo Spanu, Giulia A Galli, et al.Journal of Chemical Theory and Computation|November 24, 2015
Computational Alanine Scanning Mutagenesis-An Improved Methodological Approach for Protein-DNA ComplexesRui M Ramos, Irina S MoreiraJournal of Chemical Theory and Computation|November 24, 2015
Intercalation of Transition Metals into Stacked Benzene Rings: A Model Study of the Intercalation of Transition Metals into Bilayered GrapheneIl Seung Youn, Dong Young Kim, N Jiten Singh, et al.Journal of Chemical Theory and Computation|November 24, 2015
Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham-Hirshfeld ModelA Krishtal, D Geldof, K Vanommeslaeghe, et al.Journal of Chemical Theory and Computation|November 24, 2015
Peculiar Transformations in the CxHxP4-x (x = 0-4) SeriesAlexander S Ivanov, Konstantin V Bozhenko, Alexander I BoldyrevJournal of Chemical Theory and Computation|November 24, 2015
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical MethodsJan Řezáč, Pavel HobzaJournal of Chemical Theory and Computation|November 24, 2015
Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR DataJane R Allison, Samuel Hertig, John H Missimer, et al.Journal of Chemical Theory and Computation|November 24, 2015
Inverse Laplace Transform of Multidimensional Relaxation Data Without Non-Negativity ConstraintJosef Granwehr, Peter J RobertsJournal of Chemical Theory and Computation|November 24, 2015
Alchemical Free Energy Differences in Flexible Molecules from Thermodynamic Integration or Free Energy Perturbation Combined with Driven Adiabatic DynamicsMichel A Cuendet, Mark E TuckermanPageof 1,139