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Journal of Chemical Theory and Computation|February 15, 2017
Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNASven Roßbach, Christian OchsenfeldJournal of Chemical Theory and Computation|February 16, 2017
Using the k-d Tree Data Structure to Accelerate Monte Carlo SimulationsQile P Chen, Bai Xue, J Ilja SiepmannJournal of Chemical Theory and Computation|March 9, 2017
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding MethodJulian J Kranz, Marcus Elstner, Bálint Aradi, et al.Journal of Chemical Theory and Computation|March 10, 2017
Ring-Walking of Zerovalent Nickel on Aryl HalidesJenna A Bilbrey, Andrea N Bootsma, Marcus A Bartlett, et al.Journal of Chemical Theory and Computation|March 10, 2017
Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon SystemsJohannes Flick, Heiko Appel, Michael Ruggenthaler, et al.Journal of Chemical Theory and Computation|March 1, 2017
Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand InteractionsM J S Phipps, T Fox, C S Tautermann, et al.Journal of Chemical Theory and Computation|March 1, 2017
Many-Body Interactions in IceC Huy Pham, Sandeep K Reddy, Karl Chen, et al.Journal of Chemical Theory and Computation|March 16, 2017
Improving the Efficiency of Configurational-Bias Monte Carlo: A Jacobian-Gaussian Scheme for Generating Bending Angle Trials for Linear and Branched MoleculesAliasghar Sepehri, Troy D Loeffler, Bin ChenJournal of Chemical Theory and Computation|March 3, 2017
A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen BondsChangwei Wang, David Danovich, Sason Shaik, et al.Journal of Chemical Theory and Computation|March 8, 2017
How Molecular Size Impacts RMSD Applications in Molecular Dynamics SimulationsKaren Sargsyan, Cédric Grauffel, Carmay LimPageof 1,126