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Journal of Chemical Theory and Computation|May 6, 2014
Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based DescriptionEnrico Berardo, Han-Shi Hu, Stephen A Shevlin, et al.Journal of Chemical Theory and Computation|May 8, 2014
Heterogeneous Hydration of p53/MDM2 ComplexZuojun Guo, Bo Li, Joachim Dzubiella, et al.Journal of Chemical Theory and Computation|May 8, 2014
Variational Implicit Solvation with Poisson-Boltzmann TheoryShenggao Zhou, Li-Tien Cheng, Joachim Dzubiella, et al.Journal of Chemical Theory and Computation|May 8, 2014
Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum MethodsMing Huang, Timothy J Giese, Tai-Sung Lee, et al.Journal of Chemical Theory and Computation|March 18, 2014
Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of EthyleneMatteo Barborini, Sandro Sorella, Leonardo GuidoniJournal of Chemical Theory and Computation|October 18, 2016
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave MethodMarko Melander, Elvar Ö Jónsson, Jens J Mortensen, et al.Journal of Chemical Theory and Computation|October 13, 2016
Are AMBER Force Fields and Implicit Solvation Models Additive? A Folding Study with a Balanced Peptide Test SetMelina K Robinson, Jacob I Monroe, M Scott ShellJournal of Chemical Theory and Computation|September 30, 2016
Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)4+ InteractionsHanif M Khan, Cédric Grauffel, Ria Broer, et al.Journal of Chemical Theory and Computation|September 30, 2016
Generic Adaptive Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to Atomistic DescriptionsJakub Krajniak, Sudharsan Pandiyan, Eric Nies, et al.Journal of Chemical Theory and Computation|September 24, 2014
Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of TrajectoriesErnesto Suárez, Steven Lettieri, Matthew C Zwier, et al.Pageof 1,126