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Journal of Chemical Theory and Computation|November 25, 2015
Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent BondsSoroosh Pezeshki, Hai LinJournal of Chemical Theory and Computation|November 25, 2015
Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDOK Lopata, R Reslan, M Kowalska, et al.Journal of Chemical Theory and Computation|November 25, 2015
Dual Fluorescence of Fluorazene in Solution: A Computational StudyIgnacio Fdez Galván, M Elena Martín, Aurora Muñoz-Losa, et al.Journal of Chemical Theory and Computation|November 25, 2015
A New Coarse-Grained Force Field for Membrane-Peptide SimulationsZhe Wu, Qiang Cui, Arun YethirajJournal of Chemical Theory and Computation|November 25, 2015
A New Approach for Investigating the Molecular Recognition of Protein: Toward Structure-Based Drug Design Based on the 3D-RISM TheoryYasuomi Kiyota, Norio Yoshida, Fumio HirataJournal of Chemical Theory and Computation|November 25, 2015
Accelerated Purification Using Generalized Nonpurifying Intermediate Functions for Large-Scale Self-Consistent Field CalculationsJaehoon Kim, Yousung JungJournal of Chemical Theory and Computation|November 25, 2015
A Multibox Splitting Scheme: Robust Approximation For ab Initio Molecular DynamicsStas M AvdoshenkoJournal of Chemical Theory and Computation|November 25, 2015
On the Use of Enveloping Distribution Sampling (EDS) to Compute Free Enthalpy Differences between Different Conformational States of Molecules: Application to 310-, α-, and π-HelicesZhixiong Lin, Haiyan Liu, Sereina Riniker, et al.Journal of Chemical Theory and Computation|November 25, 2015
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density FunctionalsNoa Marom, Alexandre Tkatchenko, Mariana Rossi, et al.Journal of Chemical Theory and Computation|November 25, 2015
Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]Michael S Marshall, C David SherrillPageof 1,139