Publications

For up to date publications from the Tran Group, check our Google Scholar.

Preprints

Published

Sep 2025
Exact mid-IR quantum vibrational spectra of neutral water clusters
H. K. Tran and T. C. Berkelbach

arXiv:2509.13517; submitted: J. Phys. Chem. Lett. (2025)
Jul 2025
QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems
M. Cho, O. R. Meitei, L. P. Weisburn, O. Weser, S. Weatherly, A. Alexiu, B. Hanscam, H. K. Tran, H.-Z. Ye, M. Welborn, N. Ricke, T. Tsuchimochi, A. Trofimov, T. Orkhon, N. Whelpley, C. Luo, T. Van Voorhis

J. Phys. Chem. A 28, 6538-6551 (2025)
Dec 2024
Bootstrap Embedding for Molecules in Extended Basis Sets
H. K. Tran, L. P. Weisburn, M. Cho, S. Weatherly, H.-Z. Ye, T. Van Voorhis

J. Chem. Theory Comput. 20, 10912-10921 (2024)
Aug 2024
MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
A. Morgunov, H. K. Tran, O. R. Meitei, Y.-C. Chien, T. Van Voorhis

J. Phys. Chem. A 128, 6989–6998 (2024)
Nov 2023
Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals
H. K. Tran and T. C. Berkelbach

J. Chem. Phys. 159, 194101 (2023)
Dec 2021
Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding
H.-Z. Ye, H. K. Tran, T. Van Voorhis

J. Chem. Theory Comput. 17, 3335-3347 (2021)
May 2020
Bootstrap Embedding with an Unrestricted Mean-Field Bath
H. K. Tran, H.-Z. Ye, T. Van Voorhis

J. Chem. Phys. 153, 214101 (2020)
Jun 2020
Bootstrap Embedding for Large Molecular Systems
H.-Z. Ye, H. K. Tran, T. Van Voorhis

J. Chem. Theory Comput. 16, 5035-5046 (2020)
Jul 2019
Bootstrap Embedding for Molecules
H.-Z. Ye, N. D. Ricke, H. K. Tran, T. Van Voorhis

J. Chem. Theory Comput. 15, 4497-4506 (2019)
Jul 2019
Using SCF Metadynamics to Extend Density Matrix Embedding Theory to Excited States
H. K. Tran, T. Van Voorhis, A. J. W. Thom

J. Chem. Phys. 151, 034112 (2019)
Jan 2018
Quantifying the effects of higher order coupling terms on fits using a second order Jahn-Teller Hamiltonian
H. K. Tran, J. F. Stanton, T. A. Miller

J. Mol. Spec. 343, 102-115 (2018)