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Journal of Chemical Theory and Computation|December 9, 2015
Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore ModelDeniz Tuna, Daniel Lefrancois, Łukasz Wolański, et al.Journal of Chemical Theory and Computation|December 9, 2015
Multireference Character for 4d Transition Metal-Containing MoleculesJiaqi Wang, Sivabalan Manivasagam, Angela K WilsonJournal of Chemical Theory and Computation|December 9, 2015
Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-PhenylbenzamideWendu Ding, Matthieu Koepf, Christopher Koenigsmann, et al.Journal of Chemical Theory and Computation|December 15, 2015
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional MethodsManoj K Kesharwani, Amir Karton, Jan M L MartinJournal of Chemical Theory and Computation|August 4, 2015
Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energiesNanjie Deng, Bin W Zhang, Ronald M LevyJournal of Chemical Theory and Computation|September 23, 2015
WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysisMatthew C Zwier, Joshua L Adelman, Joseph W Kaus, et al.Journal of Chemical Theory and Computation|October 28, 2015
Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent ApproachNicola De Mitri, Susanna Monti, Giacomo Prampolini, et al.Journal of Chemical Theory and Computation|October 27, 2015
Computational investigation of RNA CUG repeats responsible for myotonic dystrophy 1Ilyas Yildirim, Debayan Chakraborty, Matthew D Disney, et al.Journal of Chemical Theory and Computation|January 23, 2016
Estimation of Potentials of Mean Force from Nonequilibrium Pulling Simulations Using Both Minh-Adib Estimator and Weighted Histogram Analysis MethodVan A Ngo, Ilsoo Kim, Toby W Allen, et al.Journal of Chemical Theory and Computation|January 26, 2016
Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-PorphyrinsGiovanni Li Manni, Simon D Smart, Ali AlaviPageof 1,139