Curriculum Vitae William James Glover

Contact Information Shanghai New York University 1555 Century Avenue Pudong New Area Shanghai China (200122) e-mail: [email protected]

Education 09/2003 – 12/2009 Ph.D, Physical chemistry, University of California, Los Angeles, 11th December 2009 10/1999 – 06/2003 MChem, Oxford University, 1st-class honors (summa cum laude) 2nd August 2003

Research Experience Post-doctoral: (adviser: Prof. Benjamin J. Schwartz) Department of Chemistry, UCLA, 2013- • Developed method for enhanced sampling and free energies of quantum mechanical degrees of freedom • Performed first simulations of free energy of hydrated electron relative to air/water interface • Developed dynamically weighted complete active space self-consistent field method with analytical gradients for energy-conserving ab initio excited-state molecular dynamics

Post-doctoral: (adviser: Prof. Todd Martínez) Department of Chemistry, Stanford University, 2010-13 • Developed multireference description of Dyson orbitals for molecular photoelectron spectra • Implemented Full Multiple Spawning (FMS) code in public release of Molpro 2012 • Resolved controversies in butadiene’s non-radiative decay mechanism with a first principles description of its Time Resolved Photoelectron Spectroscopy

Doctoral: (adviser: Prof. Benjamin J. Schwartz) Department of Chemistry, UCLA, 2003-09 • Thesis title “Development of a many-electron mixed quantum/classical simulation algorithm and application to condensed-phase solutes’ electronic structure and dynamics”. November 2009 • Elucidated microscopic details of solvation dynamics in atomic charge transfer reactions • Full CI treatment revealed electronic origin of vibrational solvatochromic shift in simple liquids • Developed first-principles procedure to generate molecular valence pseudopotentials

Masters: (adviser: Prof. Paul A. Madden) Department of Theoretical Chemistry, Oxford, 2002-03 • Thesis title “The Raman spectra of ionic liquids”. June 2003 • Implemented molecular dynamics simulations of Raman spectra for polarizable ionic systems • Resolved controversial interpretations of local coordination in experimental spectra of LaCl3 melt

Key skills • Using the ideas and tools of statistical mechanics, quantum mechanics and simulation to develop microscopic understanding of condensed- and gas-phase dynamics while interpreting and predicting experimental observables • 13 years experience developing Fortran 77/95 and C code for parallel architectures (shared and distributed memory) including commercial packages (TeraChem, Molpro) • 12 years experience with chemistry/physics software (TeraChem, Molpro, Molcas, Gaussian, QChem, Gamess, Gromacs, Amber, OpenMM, VASP)

Awards and Honors 06/09 UCLA Physical Chemistry dissertation award. $1,000 11/08 George Gregory award for outstanding research in UCLA Physical Chemistry. $1,000 09/08 UCLA dissertation year fellowship for 1 year’s stipend & fees. $50,000 10/05 UCLA Department of Chemistry distinguished teaching assistant award. $700 09/03 UCLA California NanoSystems Institute fellowship for 1 year’s stipend & fees. $28,000 06/03 Oriel College Prize. 06/03 ICI physical chemistry dissertation prize, Oxford, one of top 3 dissertations in class of 50. th 09/01 Oriel College Scholar, Oxford, 90 + percentile in preliminary examination scores.

Teaching experience 4 years experience as a UCLA Teaching Assistant for general chemistry lab (Chem. 14BL), upper division physical chemistry lab (Chem. 114), graduate quantum mechanics (Chem. 215A/B) and graduate statistical mechanics (Chem. 223B)

Proposals, Publications and Presentations Research Grant “Exact Many-Electron Simulation Method for Bond-Breaking Reactions in Liquids”. UCLA Institute of Digital Research and Education (IDRE) focused projects. Awarded in October 2007. Provided 1 year of 50% time staff scientist to collaborate in parallelizing my code.

Peer reviewed Journal 22. WJG, T. Mori, A. Boguslavskiy, M. S. Schuurman, A. Stolow and T. J. Martínez, “The Role of Bright and Dark States in the photoexcitation dynamics of Butadiene”, To be submitted

21. WJG, “Smoothing out excited-state dynamics: Analytical gradients for dynamically weighted complete active space self-consistent field”, J. Chem. Phys. 141, 171102 (2014) http://dx.doi.org/10.1063/1.4901328

20. WJG, J. R. Casey and B. J. Schwartz, “Free Energies of Quantum Particles: The Coupled-Perturbed Quantum Umbrella Sampling Method”, J. Chem. Theory Comp. 10, 4661 (2014) http://dx.doi.org/10.1021/ct500661t

19. D. V. Makhov, WJG, T. J. Martínez, D. V. Shalashilin, “Ab Initio Multiple Cloning algorithm for quantum nonadiabatic molecular dynamics”, J. Chem. Phys. 141, 054110 (2014) http://dx.doi.org/10.1063/1.4891530

18. T. Kuhlman, WJG, T. Mori, K. Moller and T. J. Martínez, “Between Ethylenes and Polyenes – The Nonadiabatic Dynamics of cis-Dienes”, Faraday Disc. 157, 193 (2012) http://dx.doi.org/10.1039/C2FD20055D

17. T. Mori, WJG, M. S. Schuurman and T. J. Martínez, “Role of Rydberg States in the Photochemical Dynamics of Ethylene”, J. Phys. Chem. A 116, 2808 (2012) http://dx.doi.org/10.1021/jp2097185

16. T. K. Allison, H. Tao, WJG, T. W. Wright, A. M. Stooke, C. Khurmi, J. van Tilborg, Y. Liu, R. W. Falcone, T. J. Martinez and A. Belkacem, “Ultrafast Internal Conversion in Ethylene. II. Mechanisms and Pathways for Quenching and Hydrogen Elimination”, J. Chem. Phys. 136, 124317 (2012) http://dx.doi.org/10.1063/1.3697760

15. WJG, R. E. Larsen and B. J. Schwartz, “Simulating the Formation of Sodium:Electron Tight-Contact Pairs: Watching the Solvation of Atoms in Liquids One Molecule at a Time”, J. Phys. Chem. A 115, 5887 (2011) http://dx.doi.org/10.1021/jp1101434

14. R. E. Larsen, WJG and B. J. Schwartz, "Response to Comments on 'Does the Hydrated Electron Occupy a Cavity?'” Science 331, 1387-e (2011) http://dx.doi.org/10.1126/science.1197884

13. WJG, R. E. Larsen and B. J. Schwartz, "Nature of Sodium Atoms/(Na+,e¯) Contact Pairs in Liquid Tetrahydrofuran", J. Phys. Chem. B. 114, 11535 (2010) http:// dx.doi.org/10.1021/jp103961j

12. R. E. Larsen, WJG and B. J. Schwartz, "Does the Hydrated Electron Occupy a Cavity?", Science 329, 65 (2010) http:// dx.doi.org/10.1126/science.1189588

11. A. E. Bragg, WJG and B. J. Schwartz, "Watching the Solvation of Atoms in Liquids One Solvent Molecule at a Time", Phys. Rev. Lett. 104, 233005 (2010) http://dx.doi.org/10.1103/PhysRevLett.104.233005

10. WJG, R. E. Larsen and B. J. Schwartz, "First Principles Multi-electron Mixed Quantum/Classical Simulations in the Condensed Phase. II. The Charge-Transfer-to-Solvent States of Sodium Anions in Liquid Tetrahydrofuran", J. Chem. Phys. 132, 144102 (2010) http://dx.doi.org/10.1063/1.3352564 Cover Article

9. WJG, R. E. Larsen and B. J. Schwartz, "First Principles Multi-electron Mixed Quantum/Classical Simulations in the Condensed Phase. I. An Efficient Fourier-grid Method for Solving the Many-Electron Problem", J. Chem. Phys. 132, 144101 (2010) http://dx.doi.org/10.1063/1.3352565 Top 20 downloads April 2010

8. WJG, R. E. Larsen and B. J. Schwartz, “How does a solvent affect chemical bonds? Mixed quantum/classical simulations with a full CI treatment of the bonding electrons”, J. Phys. Chem. Lett. 1, 165-9 (2010) http://dx.doi.org/10.1021/jz9000938

7. R. E. Larsen, WJG and B. J. Schwartz, “Comment on “An electron-water pseudopotential for condensed phase simulation” [J. Chem. Phys. 86, 3462 (1987)]”, J. Chem. Phys. 131, 037101 (2009) http://dx.doi.org/10.1063/1.3175801

6. WJG, R. E. Larsen and B. J. Schwartz, “The roles of electronic exchange and correlation in charge-transfer-to- solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase”, J. Chem. Phys. 129, 164505 (2008) http://dx.doi.org/10.1063/1.2996350

5. I. A. Shkrob, WJG, R. E. Larsen and B. J. Schwartz, “The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics (MQC MD) – embedded cluster density functional theory: single- excitation configuration interaction (DFT:CIS) study”, J. Phys. Chem. A 111, 5232 (2007) http://dx.doi.org/10.1021/jp0682816

4. C. J. Smallwood, C. N. Mejia, WJG, R. E. Larsen and Benjamin J. Schwartz, “A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF)”, J. Chem. Phys. 125, 074103 (2006) http://dx.doi.org/10.1063/1.2218835

3. C. J. Smallwood, R. E. Larsen, WJG and B. J. Schwartz, “A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory”, J. Chem. Phys. 125, 074102 (2006) http://dx.doi.org/10.1063/1.2218834

2. K. M. Carling, WJG, H. Gunaydin, T. A. Mitchell and E. A. Carter, “Comparison of S, Pt, and Hf adsorption on NiAl(110)”, Surface Science 600, 2079 (2006) http://dx.doi.org/10.1016/j.susc.2006.02.047

1. WJG and P. A. Madden, “Raman spectra of ionic liquids: A simulation study of LaCl3 and its mixtures with alkali chlorides”, J. Chem. Phys. 121, 7293 (2004) http://dx.doi.org/10.1063/1.1792574

Conference Poster presentation, American Chemical Society National meeting, San Francisco, 08/10/14 Poster presentation, Gordon Research Conference on Atomic & Molecular Interactions, 07/13/14 Poster presentation, American Chemical Society National meeting, Philadelphia, 08/22/12 Poster presentation, American Chemical Society National meeting, Denver, 08/29/11 Poster presentation, American Conference on Theoretical Chemistry, Telluride, 07/18/11 Poster presentation, Faraday Discussions 150, Basel, CH, 04/07/11 Poster presentation, Gordon Research Conference on Atomic & Molecular Interactions, 07/20/10 Oral presentation, American Chemical Society National meeting, Washington, 08/19/09 Oral presentation, Western Spectroscopy Association, Asilomar, 01/30/09 Oral presentation, American Chemical Society National meeting, Philadelphia, 08/19/08 Oral presentation, American Conference on Theoretical Chemistry, Northwestern, 07/23/08 Poster presentation, UCLA IDRE kick-off meeting, 10/30/07 Oral presentation, American Chemical Society National meeting, San Francisco, 09/10/06 Poster presentation, American Conference on Theoretical Chemistry, Los Angeles, 07/16/05

Reviewer for 18 papers in J. Chem. Phys., J. Phys. Chem., and Chem. Phys. Lett.

Letters of Reference Prof. Benjamin J. Schwartz Prof. Todd J. Martínez Prof. Albert Stolow UCLA Stanford University National Research Council Department of Chemistry Department of Chemistry 100 Sussex Drive, Rm 2067 607 Charles E. Young Drive East 333 Campus Drive Ottawa, Ontario, Los Angeles, CA 90095-1569 Mudd Building, Room 121 Canada, K1A OR6 [email protected] Stanford, CA 94305-4401 [email protected] 310-206-4113 650-736-8860 613-993-7388