Donald G Truhlar

22PUBLICATIONS
196CO-AUTHORS
Theoretical quantum chemistryRadiation and matterNumerical solution of differential and integral equationsChemical and thermal processes in energy and combustionMetal organic frameworks
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Publications (22)

|Sep 02, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng

|Mar 09, 2021
Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence.

Linyao Zhang, Yinan Shu, Shaozeng Sun

|Feb 28, 2021
Potential energy surfaces for high-energy N + O2 collisions.

Zoltan Varga, Yang Liu, Jun Li

|Feb 20, 2021
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states.

Thais R Scott, Meagan S Oakley, Matthew R Hermes

|Jul 10, 2020
Analytic gradients for state-averaged multiconfiguration pair-density functional theory.

Thais R Scott, Matthew R Hermes, Andrew M Sand

|Jul 03, 2020
Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine.

Kelsey A Parker, Donald G Truhlar

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Frequent Collaborators

11 joint publications

Laura Gagliardi

4 joint publications

Andrew M Sand

4 joint publications

Zoltan Varga

3 joint publications

Yuliya Paukku