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Publications by D. R. Kent

Quantum-Mechanical Calculations of the Stabilities of Fluxional Isomers of C4HFormula in Solution

Proceedings of the National Academy of Sciences of the United States of America

Multidisciplinary

English

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Sparse Non-Blocking Collectives in Quantum Mechanical Calculations

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Ewald Mesh Method for Quantum Mechanical Calculations

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Testing the Validity of Scaling the Quantum Mechanical Molecular Force Fields for Rotational Isomers

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Nanotechnology, From Quantum Mechanical Calculations Up to Drug Delivery

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Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations

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Quantum, Classical, and Hybrid QM/MM Calculations in Solution: General Implementation of the ddCOSMO Linear Scaling Strategy

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Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates From Quantum Mechanical Calculations

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A Regularized and Renormalized Electrostatic Coupling Hamiltonian for Hybrid Quantum-Mechanical–molecular-Mechanical Calculations

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Development of Predictive Models of the Kinetics of a Hydrogen Abstraction Reaction Combining Quantum-Mechanical Calculations and Experimental Data

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English