Associate Director of the NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Graduate Coordinator of Chemistry, Assistant Professor of Chemistry, NYU Shanghai;
Global Network Assistant Professor, NYU
Email: william.glover@nyu.edu
Lab Group: wp.nyu.edu/glover
Pudong Campus: Room 1262-3, 1555 Century Avenue Road, NYU Shanghai
Zhongbei Campus: Room 248, Geography Building, 3663 Zhongshan Road North
Education
MChem Oxford University 2003; Ph.D. University of California, Los Angeles 2009; Postdoctoral research at Stanford University, UCLA
Areas of Research/Interest
Theoretical and Computational Photochemistry and Biophysics.
Research Description
William Glover’s group is interested in developing an atomistic description of light-initiated chemistry in complex environments. The general strategy is to build up understanding from isolated molecules to large biomolecules while making direct connection to experiment by computing observables relevant to ultrafast spectroscopy. A particular area of interest is the damage of biological molecules by UV and ionizing radiation, which tends to occur via a rich array of competing reaction pathways. For example, it is well known that ionizing radiation damages DNA, but this can occur via direct channels (electronic excitation of the nucleic acids) and indirect pathways such as attack from free radicals like the hydrated electron. To tackle the inherent complexity of these systems we employ state-of-the-art graphical processing unit (GPU)-based computational chemistry and multi-physics modeling.
Publications
- A. Humeniuk*, W. J. Glover*, “Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytical gradients and optimizations of conical intersections in solution”, J. Chem. Theory Comput. 20, 2111-2126 (2024) doi.org/10.1021/acs.jctc.3c01018
- Y. Bai, L. Vogt-Maranto, M. E. Tuckerman, W. J. Glover*, “Machine learning the Hohenberg-Kohn map to molecular excited states”, Nat. Commun. 13, 7044 (2022) doi.org/10.1038/s41467-022-34436-w
- X. Li, X. Jia, A. S. P. Paz, Y. Cao, W. J. Glover*, “Evidence for water antibonding orbital mixing in the hydrated electron from its oxygen 1s X-ray absorption spectrum”, J. Am. Chem. Soc. 144, 19668-19672 (2022) doi.org/10.1021/jacs.2c07572
- Z. Shen, S. Peng, W. J. Glover*, “Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron”, J. Chem. Phys. 155, 224113 (2021) doi.org/10.1063/5.0067861 ChemRxiv pre-print
- Z. Shen, W. J. Glover*, “Flexible boundary layer using exchange for embedding theories. I. Theory and implementation”, J. Chem. Phys. 155, 224112 (2021) doi.org/10.1063/5.0067855