A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400216h
Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT
Journal of Chemical Theory and ComputationDOI: 10.1021/ct4000795
Electronic Delocalization in Coordination Polymers Based on Bimetallic Carboxylates
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400179t
Efficiency of Adaptive Temperature-Based Replica Exchange for Sampling Large-Scale Protein Conformational Transitions
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400191b
Explicit Ligand Hydration Shells Improve the Correlation between MM-PB/GBSA Binding Energies and Experimental Activities
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400045d
Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400224n
Optimization-Based Design of Metal-Organic Framework Materials
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400255c
Fixed-Point Optimization of Atoms and Density in DFT
Journal of Chemical Theory and ComputationDOI: 10.1021/ct4001685
Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400250u
Linearized Coupled Cluster Corrections to Antisymmetrized Product of Strongly Orthogonal Geminals: Role of Dispersive Interactions
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400138m
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