17 results on '"Truhlar, Donald G."'
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2. High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
3. Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories.
4. Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory.
5. Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5A′ States and Fourteen Coupled 3A′ States of O + O2.
6. Comparing Density Functional Theory Metal–Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation.
7. ChemPotPy: A Python Library for Analytic Representations of Potential Energy Surfaces and Diabatic Potential Energy Matrices.
8. Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential.
9. Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction.
10. Chemical Bonding in Isoelectronic NdO2 and SmO22+.
11. Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation.
12. Electronic Excitation of ortho-Fluorothiophenol.
13. Application of Multiconfiguration Pair-Density Functional Theory to the Diels–Alder Reaction.
14. Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory.
15. Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings.
16. Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform.
17. Diabatic States of Molecules.
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