Publications

Our Publications

Peer-reviewed articles, preprints, and book chapters from our research group

Showing 18 publications

2026(1 paper)

Target State Optimization with Density Functional Theory for Computing K-Edge X-ray Absorption Spectra

Zhu, H., Lu, Y., Gao, J.* & Zhang, J.*

J. Chem. Theory Comput.2026DOI: 10.1021/acs.jctc.5c01819

2025(3 papers)

Multistate density functional theory: Theory, methods and applications

Lu, Y.* & Gao, J.*

WIREs Comput. Mol. Sci.2025DOI: 10.1002/wcms.70043

Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions

Liu, C., Xu, Y., Bao, P.*, Lu, Y.* & Gao, J.*

Adv. Quant. Chem.2025DOI: 10.1016/bs.aiq.2025.03.010

Function domains and the universal matrix functional of multi-state density functional theory

Lu, Y.* & Gao, J.

J. Chem. Phys.2025DOI: 10.1063/5.0249583

2024(1 paper)

Structure of multi-state correlation in electronic systems

Lu, Y.* & Gao, J.

J. Chem. Theory Comput.2024DOI: 10.1021/acs.jctc.4c00545

2023(3 papers)

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

Zhu, H., Zhao, R., Lu, Y., Liu, M.*, Zhang, J.* & Gao, J.*

J. Phys. Chem. A2023DOI: 10.1021/acs.jpca.3c04799

Multistate Energy Decomposition Analysis of Molecular Excited States

Hettich, C. P., Zhang, X., Kemper, D., Zhao, R., Zhou, S., Lu, Y., Gao, J.*, Zhang, J.* & Liu, M.*

J. Am. Chem. Soc. Au2023DOI: 10.1021/jacsau.3c00186

Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States

Zhang, J.*, Tang, Z., Zhang, X., Zhu, H., Zhao, R., Lu, Y. & Gao, J.*

J. Chem. Theory Comput.2023DOI: 10.1021/acs.jctc.2c01317

2022(5 papers)

Fundamental variable and density representation in multistate DFT for excited states

Lu, Y.* & Gao, J.*

J. Chem. Theory Comput.2022DOI: 10.1021/acs.jctc.2c00859

Minimal active space: NOSCF and NOSI in multistate density functional theory

Lu, Y.*, Zhao, R., Zhang, J., Liu, M.* & Gao, J.*

J. Chem. Theory Comput.2022DOI: 10.1021/acs.jctc.2c00908

Multi-state density functional theory of excited states

Lu, Y.* & Gao, J.*

J. Phys. Chem. Lett.2022DOI: 10.1021/acs.jpclett.2c02088

Ultrafast nonequilibrium dynamics of short-range protein electron transfer in flavodoxin

Yang, J., Zhang, Y., He, T.-F., Lu, Y., Wang, L., Ding, B.* & Zhong, D.*

Phys. Chem. Chem. Phys.2022DOI: 10.1039/d1cp04445a

Ultrafast dynamics of nonequilibrium short-range electron transfer in semiquinone flavodoxin

Yang, J., Zhang, Y., Lu, Y., Wang, L., Lu, F. & Zhong, D.*

J. Phys. Chem. Lett.2022DOI: 10.1021/acs.jpclett.2c00057

2021(1 paper)

Exact eigenenergies of a model of vibronically coupled electron transfer reactions

Lu, Y. & Zhong, D.*

Chem. Phys.2021DOI: 10.1016/j.chemphys.2021.111224

2020(2 papers)

Effects of nonequilibrium fluctuations on ultrafast short-range electron transfer dynamics

Lu, Y., Kundu, M. & Zhong, D.*

Nat. Commun.2020DOI: 10.1038/s41467-020-15535-y

Nonequilibrium dynamics of photoinduced forward and backward electron transfer reactions

Lu, Y. & Zhong, D.*

J. Chem. Phys.2020DOI: 10.1063/1.5132814

2019(1 paper)

Understanding short-range electron transfer dynamics in proteins

Lu, Y. & Zhong, D.*

J. Phys. Chem. Lett.2019DOI: 10.1021/acs.jpclett.8b03749

2018(1 paper)

Short-range electron transfer in reduced flavodoxin: Ultrafast nonequilibrium dynamics coupled with protein fluctuations

Kundu, M., He, T.-F., Lu, Y., Wang, L. & Zhong, D.*

J. Phys. Chem. Lett.2018DOI: 10.1021/acs.jpclett.8b00882

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