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Theoretical and Computational Chemistry

Working Paper

Localized Active Space Pair-Density Functional Theory

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 20 January 2021

358

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Physical Chemistry

Working Paper

Role of Triplet States in the Photodynamics of Aniline

Aleksandr Lykhin, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 28 January 2021

380

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Theoretical and Computational Chemistry

Working Paper

High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O'Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein, Randall Q. Snurr

Version 1 posted 13 December 2021

695

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Variational Active Space Selection with MC-PDFT

Daniel S. King, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 19 June 2023

275

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Theoretical and Computational Chemistry

Working Paper

Linearized Pair-Density Functional Theory

Matthew Hennefarth, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Version 1 posted 20 February 2023

353

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Theoretical and Computational Chemistry

Working Paper

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Aleksandr Lykhin, Donald Truhlar, Laura Gagliardi

Version 1 posted 13 September 2021

548

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Yinan Shu, Linyao Zhang, Shaozeng Sun, Yudong Huang, Donald Truhlar, Xiye Chen

Version 1 posted 29 October 2021

346

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Theoretical and Computational Chemistry

Working Paper

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 06 May 2022

367

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Theoretical and Computational Chemistry

Working Paper

Machine-Learned Energy Functionals for Strongly Correlated Systems

Daniel King, Laura Gagliardi, Donald Truhlar

Version 3 posted 30 June 2021

792

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Theoretical and Computational Chemistry

Working Paper

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Daniel King, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Version 1 posted 15 June 2022

380

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14 results in Donald Truhlar in Authors: Donald Truhlar

Localized Active Space Pair-Density Functional Theory

Role of Triplet States in the Photodynamics of Aniline

High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

Variational Active Space Selection with MC-PDFT

Linearized Pair-Density Functional Theory

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Machine-Learned Energy Functionals for Strongly Correlated Systems

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

14 results in Authors: Donald Truhlar