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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 -
Long-range Stacking Effects of Nucleobases in Charge Transfer
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Structure-Based Virtual Screening of a Natural Product Database to Identify Several Possible SARS-CoV-2 Main Protease Inhibitors
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Formulation and Implementation of Density Functional Embedding Theory using Products of Basis Functions
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Linear-Scaling Systematic Molecular Fragmentation Approach for High-Level Coupled-Cluster Methods: Coupled-Cluster Meets Macromolecules
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Aggregation of Lipid A Variants: a Hybrid Particle-Field Model
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
Competitive Interactions at Electrolyte/Octanol Interfaces - A Molecular Perspective
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Microscopic Factors Modulating the Interactions Between the SARS-CoV-2 Main Protease and α−Ketoamide Inhibitors
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Could Quantum Mechanical Properties be Reflected on Classical Molecular Dynamics? the Case of Halogenated Organic Compounds of Biological Interest
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses
Free accessChemRxiv | 2019|Keywords: Computational Chemistry and Modeling -
Size-Dependent Interaction of Nanoparticles with Non-ionic Bilayers
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
The Role of Folic Acid in the Management of Respiratory Disease Caused by COVID-19
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling -
Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments
Free accessChemRxiv | 2021|Keywords: Computational Chemistry and Modeling -
Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds – Challenges and Opportunities.
Free accessChemRxiv | 2021|Keywords: Computational Chemistry and Modeling -
Towards a Computational Ecotoxicity Assay
Free accessChemRxiv | 2020|Keywords: Computational Chemistry and Modeling
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