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Publications in Computer Science Applications

Troubles in the Systematic Prediction of Transition Metal Thermochemistry With Contemporary Out-Of-The-Box Methods

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

Coarse-Grained Model of Collagen Molecules Using an Extended MARTINI Force Field

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

Nonzero-Sum Stochastic Differential Games With Impulse Controls: A Verification Theorem With Applications

Mathematics of Operations Research
Management ScienceComputer Science ApplicationsOperations ResearchMathematics
2020English

Comparison of Metaheuristic Strategies for Peakbin Selection in Proteomic Mass Spectrometry Data

Information Sciences
ControlSystems EngineeringManagementTheoretical Computer ScienceComputer Science ApplicationsInformation SystemsArtificial IntelligenceSoftware
2013English

An Evidential Fusion Approach for Gender Profiling

Information Sciences
ControlSystems EngineeringManagementTheoretical Computer ScienceComputer Science ApplicationsInformation SystemsArtificial IntelligenceSoftware
2016English

Evaluating Parametrization Protocols for Hydration Free Energy Calculations With the AMOEBA Polarizable Force Field

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

Reinforcement Learning in Robust Markov Decision Processes

Mathematics of Operations Research
Management ScienceComputer Science ApplicationsOperations ResearchMathematics
2016English

Calculating the Sensitivity and Robustness of Binding Free Energy Calculations to Force Field Parameters

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

Enhanced Sampling of an Atomic Model With Hybrid Nonequilibrium Molecular Dynamics—Monte Carlo Simulations Guided by a Coarse-Grained Model

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

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