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Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
Leif D. Jacobson, et al. JCTC, 2022, 18(4), 2354-2366- Publication
- Jul 22, 2019
Generation of Tautomers Using Micro-pKa-s
Watson, et al. J. Chem. Inf. Model., 2019, 59(6), 2672-2689- Publication
- Mar 26, 2018
Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments
Sanfeliciano, et al. PLOS ONE, 2018, 13 (3), e0192974- Publication
- Mar 5, 2018
Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory
Yu, et al. J. Chem. Inf. Model., 2018, 58 (2), 271-286- Publication
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Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol
Rossini, et al. ACS Omega, 2018, 3 (2), 1653-1662- Publication
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Quantum chemical pKa prediction for complex organic molecules
Philipp, et al. Int. J. Quantum Chem, 2018, DOI: 10.1002/qua.25561, preprint- Publication
- Sep 8, 2015
Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from Ab Initio Quantum Chemistry
Kaminski, et al. J. Phys. Chem. A, 2004, 108, 621-627- Publication
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Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex
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A Computationally Inexpensive Modification of the Point Dipole Electrostatic Polarization Model for Molecular Simulations
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Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods
Klicic, et al. J. Phys. Chem. A, 2002, 106, 1327-1335- Publication
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Computing Redox Potentials in Solution: Density Functional Theory as a Tool for Rational Design of Redox Agents
Baik, et al. J. Phys. Chem. A, 2002, 106, 7407-7412- Publication
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Development of a Polarizable Force Field for Proteins via ab initio Quantum Chemistry: First Generation Model and Gas Phase Tests
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