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Z-Matrix template-based substitution approach for enumeration of 3D molecular structures
Free accessChemRxiv | 2021|Keywords: Computational Chemistry and Modeling -
Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH…O Hydrogen Bonds
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
X-Ray Transient Absorption Reveals the 1Au (Nπ*) State of Pyrazine in Electronic Relaxation
Free accessChemRxiv | 2021|Keywords: Computational Chemistry and Modeling -
X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists
Free accessChemRxiv | 2019|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 -
Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
When More Is Less: Nonmonotonic Trends in Adsorption on Clusters in Alloy Surfaces
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
What Can Digitization Do For Formulated Product Innovation and Development
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
Wepy: A Flexible Software Framework for Simulating Rare Events with Weighted Ensemble Resampling
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Water-Gas Shift Reaction Produces Formate at Extreme Pressures and Temperatures in Deep Earth Fluids
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Virtual Screening of Plant-Derived Compounds Against SARS-CoV-2 Viral Proteins Using Computational Tools
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Virtual Screening of Inhibitory Agents Against SARS-CoV2
Free accessChemRxiv | 2021|Keywords: Computational Chemistry and Modeling -
Virtual Screening of Curcumin and Its Analogs Against the Spike Surface Glycoprotein of SARS-CoV-2 and SARS-CoV
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Virtual Repurposing of Ursodeoxycholate and Chenodeoxycholate as Lead Candidates Against SARS-Cov2-Envelope Protein: A Molecular Dynamics Investigation
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling
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