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What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?
Free accessChemRxiv | 2019|Keywords: ensemble DFT -
Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory
Free accessChemRxiv | 2019|Keywords: ensemble density-functional theory -
Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly
Free accessChemRxiv | 2020|Keywords: ensemble DFT -
Optical Spectra in the Condensed Phase: Capturing Anharmonic and Vibronic Features Using Dynamic and Static Approaches
Free accessChemRxiv | 2019|Keywords: Ensemble -
Efficient Ensemble Refinement by Reweighting
Free accessChemRxiv | 2019|Keywords: ensemble refinement -
Expanded Ensemble Methods Can Be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies
Free accessChemRxiv | 2021|Keywords: Expanded Ensemble Method -
Wepy: A Flexible Software Framework for Simulating Rare Events with Weighted Ensemble Resampling
Free accessChemRxiv | 2020|Keywords: Weighted ensemble -
Remdesivir-Bound and Ligand-Free Simulations Reveal the Probable Mechanism of Inhibiting the RNA Dependent RNA Polymerase of SARS-CoV-2
Free accessChemRxiv | 2020|Keywords: ensemble docking -
Electron Spin Dephasing and Decoherence by Interaction with Nuclear Spins in Self-Assembled Quantum Dots
NTRS | 2004|Keywords: ensemble dephasing -
Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics.
Free accessChemRxiv | 2019|Keywords: conformational ensemble -
Extracting Knowledge from DFT: Experimental Band Gap Predictions Through Ensemble Learning
Free accessChemRxiv | 2018|Keywords: Ensemble Machine Learning -
Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface
Free accessChemRxiv | 2020|Keywords: ensemble docking -
An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening
Free accessChemRxiv | 2020|Keywords: Ensemble Effect -
Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number
Free accessChemRxiv | 2019|Keywords: Ensemble Density Functional Theory Method -
Geometrical Reorganization of a Methane Cation upon a Sudden Ionization: An Isotope Effect in Electronic Non Equilibrium Quantum Dynamics
Free accessChemRxiv | 2021|Keywords: ensemble average quantum dynamics -
Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams
Free accessChemRxiv | 2019|Keywords: ensemble effect -
Quantitative Prediction of Charge Regulation in Oligopeptides
Free accessChemRxiv | 2020|Keywords: constant-pH ensemble -
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
Free accessChemRxiv | 2020|Keywords: Ensemble Docking
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