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Journal of Chemical Theory and Computation|November 26, 2015
Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary MotorAndranik Kazaryan, Zhenggang Lan, Lars V Schäfer, et al.Journal of Chemical Theory and Computation|November 26, 2015
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and CeSuzanne Lutfalla, Vladimir Shapovalov, Alexis T BellJournal of Chemical Theory and Computation|November 26, 2015
A Comparative Study for Molecular Dynamics Simulations of Liquid BenzeneCen-Feng Fu, Shan Xi TianJournal of Chemical Theory and Computation|November 26, 2015
Quantum Mechanical Origins of the Iczkowski-Margrave Model of Chemical PotentialSteven M ValoneJournal of Chemical Theory and Computation|November 26, 2015
Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd-X (X = S, Se, Te) Compounds and Their Interaction with H, O, C, and NSunandan Sarkar, Sougata Pal, Pranab Sarkar, et al.Journal of Chemical Theory and Computation|November 26, 2015
Using the Wimley-White Hydrophobicity Scale as a Direct Quantitative Test of Force Fields: The MARTINI Coarse-Grained ModelGurpreet Singh, D Peter TielemanJournal of Chemical Theory and Computation|November 26, 2015
Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction MechanismsSatoshi Maeda, Keiji MorokumaJournal of Chemical Theory and Computation|November 26, 2015
Spin-Restriction in Explicitly Correlated Coupled Cluster Theory: The Z-Averaged CCSD(2)R12 ApproachJeremiah J Wilke, Henry F SchaeferJournal of Chemical Theory and Computation|November 26, 2015
Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded InteractionsS Laricchia, E Fabiano, L A Constantin, et al.Journal of Chemical Theory and Computation|November 26, 2015
Comparison of Methods to Obtain Force-Field Parameters for Metal SitesLiHong Hu, Ulf RydePageof 1,139