Thomas E Markland

8PUBLICATIONS
13CO-AUTHORS
Semi- and unsupervised learningPhotovoltaic power systemsLife historiesTheoretical quantum chemistryCondensed matter modelling and density functional theory
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Publications (8)

|Aug 22, 2021
AENET-LAMMPS and AENET-TINKER: Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials.

Michael S Chen, Tobias Morawietz, Hideki Mori

|Dec 31, 2020
Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer.

Yuezhi Mao, Andrés Montoya-Castillo, Thomas E Markland

|Jul 10, 2020
On the advantages of exploiting memory in Markov state models for biomolecular dynamics.

Siqin Cao, Andrés Montoya-Castillo, Wei Wang

|Nov 03, 2019
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals.

Yuezhi Mao, Andrés Montoya-Castillo, Thomas E Markland

|Aug 24, 2019
Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches.

Tim J Zuehlsdorff, Andrés Montoya-Castillo, Joseph A Napoli

|Jul 01, 2019
Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics.

William C Pfalzgraff, Andrés Montoya-Castillo, Aaron Kelly

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Frequent Collaborators

5 joint publications

Andrés Montoya-Castillo

2 joint publications

Christine M Isborn

2 joint publications

Yuezhi Mao

1 joint publications

Ondrej Marsalek