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Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)
Free accessChemRxiv | 2021|Keywords: Computational Chemistry and Modeling -
Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
Computational Drug Repurposing Studies on the ACE2-Spike (RBD) Interface of SARS-CoV-2
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Structural Characterization of Supramolecular Hollow Nanotubes with Atomistic Simulations and SAXS
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Wrapping up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus.
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics
Free accessChemRxiv | 2021|Keywords: Computational Chemistry and Modeling -
Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Computational Investigation of APOBEC3H Substrate Orientation and Selectivity
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Molecular Docking Approaches to Suggest the Anti-Mycobacterial Targets of Natural Products
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Forcefield
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Quantum Accurate Prediction of Plutonium–Plutonium Dihydride Phase Equilibrium Using a Spin-Lattice Model
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Predicting Nanoparticle Uptake by Biological Membranes: Theory and Simulation
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Solution Structure of a Europium-Nicotianamine Complex Supports That Phytosiderophores Bind Lanthanides
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Parameterization of Divalent Cations for Coarse-Grained Simulations
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
In Silico Druggability Assessment of the NUDIX Hydrolase Protein Family as a Workflow for Target Prioritization
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
Importance of Model Size in Quantum Mechanical Studies of DNA Intercalation
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling
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