47. A. Humeniuk*, A. S. P. Paz, Y. Cao, WJG*, “Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method”, Under Review (2024) ChemRxiv pre-print
46. A. S. P. Paz, WJG*, “Molecular origins of the ultrafast relaxation of a photoexcited hydrated electron”, Under Review (2024) ChemRxiv pre-print
45. A. Humeniuk*, WJG*, “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. [Open access]
44. A. S. P. Paz, WJG*, “Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes”, J. Chem. Phys. 158, 204107 (2023) doi.org/10.1063/5.0142590. [Cover article][Open access][Editors’ choice] Press release
43. Y. Bai, L. Vogt-Maranto, M. E. Tuckerman, WJG*, “Machine learning the Hohenberg-Kohn map to molecular excited states”, Nat. Commun. 13, 7044 (2022) doi.org/10.1038/s41467-022-34436-w. [Featured article] Blog post. Press release.
42. X. Li, X. Jia, A. S. P. Paz, Y. Cao, WJG*, “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 ChemRxiv pre-print. Press release.
41. X. Liu, A. Humeniuk, WJG*, “Conical intersections in solution with polarizable embedding: Integral-exact direct reaction field”, J. Chem. Theory Comput. 18, 6826-6839 (2022) doi.org/10.1021/acs.jctc.2c00662 ChemRxiv pre-print
40. A. Humeniuk*, WJG*, “Efficient CPU and GPU implementations of multicenter integrals over long-range operators using Cartesian Gaussian functions”, Comput. Phys. Commun. 280, 108467 (2022) doi.org/10.1016/j.cpc.2022.108467 ChemRxiv pre-print
39. S. Karashima, A. Humeniuk, WJG, T. Suzuki*, “Ultrafast Photoisomerization of Ethylene Studied using Time-Resolved Extreme Ultraviolet Photoelectron Spectroscopy”, J. Phys. Chem. A 126, 3873-3879 (2022) doi.org/10.1021/acs.jpca.2c02468
38. Z. Shen, S. Peng, WJG*, “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
37. Z. Shen, WJG*, “Flexible boundary layer using exchange for embedding theories. I. Theory and implementation”, J. Chem. Phys. 155, 224112 (2021) doi.org/10.1063/5.0067855 ChemRxiv pre-print
36. A. S. P. Paz, N. S. Baleeva, WJG*, “Active Orbital Preservation for Multiconfigurational Self-Consistent Field”, J. Chem. Phys. 155, 071103 (2021) doi.org/10.1063/5.0058673
35. C. Shen, X. Jin, WJG, X. He*, “Accurate Prediction of Absorption Spectral Shifts of Proteorhodopsin Using a Fragment-based Quantum Mechanical Method”, Molecules 26, 4486 (2021) doi.org/10.3390/molecules26154486
34. A. S. P. Paz, WJG*, “Diabatic Many-Body Expansion: Development and Application to Charge-Transfer Reactions”, J. Chem. Theory Comput. 17, 1497 (2021) doi.org/10.1021/acs.jctc.0c01231
33. B. F. E. Curchod*, WJG*, and T. J. Martínez*, “SSAIMS – Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics”, J. Phys. Chem. A 124, 6133 (2020) doi.org/10.1021/acs.jpca.0c04113
32. X. Jin, WJG*, and X. He*, “Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein”, J. Chem. Theory Comput. 16, 5174 (2020) doi.org/10.1021/acs.jctc.9b00980
31. WJG*, B. J. Schwartz*, “The Fluxional Nature of the Hydrated Electron: Energy and Entropy Contributions to Aqueous Electron Free Energies”, J. Chem. Theory Comput. 16, 1263 (2020) doi.org/10.1021/acs.jctc.9b00496
30. WJG*, A. S. P. Paz, W. Thongyod, C. Punwong, “Analytical Gradients and Derivative Couplings for Dynamically Weighted Complete Active Space Self-Consistent Field”, J. Chem. Phys. 151, 201101 (2019) doi.org/10.1063/1.5130997
29. J. Liu, H. Sun, WJG, X. He*, “Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method”, J. Phys. Chem. A 123, 5407 (2019) doi.org/10.1021/acs.jpca.8b12552
28. B. K. Petkov, T. A. Gellen, C. A. Farfan, W. P. Carbery, B. E. Hetzler, D. Trauner, X. Li, WJG, D. J. Ulness, D. B. Turner*, “Two-Dimensional Electronic Spectroscopy Reveals the Spectral Dynamics of Förster Resonance Energy Transfer”, Chem 5, 2111 (2019) doi.org/10.1016/j.chempr.2019.05.005
27. M. A. Hagras and WJG*, “Polarizable Embedding for Excited-State Reactions: Dynamically Weighted Polarizable QM/MM”, J. Chem. Theory Comput. 14, 2137 (2018) dx.doi.org/10.1021/acs.jctc.8b00064
26. WJG* and B. J. Schwartz*, “Short-Range Electron Correlation Stabilizes Non-cavity Solvation of the Hydrated Electron”, J. Chem. Theory Comput. 12, 5117 (2016)
dx.doi.org/10.1021/acs.jctc.6b00472
Postdoctoral publications (UCLA, Stanford)
25. WJG, T. Mori, M. S. Schuurman, A. E. Boguslavskiy, O. Schalk, A. Stolow, T. J. Martínez*, “Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations”, J. Chem. Phys. 148, 164303 (2018) doi.org/10.1063/1.5018130 [Featured Article]
24. A. E. Boguslavskiy, O. Schalk, N. Gador, WJG, T. Mori, T. Schultz, M. S. Schuurman, T. J. Martínez, A. Stolow*, “Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy”, J. Chem. Phys. 148, 164302 (2018) doi.org/10.1063/1.5016452 [Featured Article. See press release: publishing.aip.org/publishing/journal-highlights/missing-link-conducting-molecules-butadiene-solved]
23. C.-C. Zho, E. P. Farr, WJG* and B. J. Schwartz*, “Temperature dependence of the hydrated electron’s excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models”, J. Chem. Phys. 147, 074503 (2017) dx.doi.org/10.1063/1.4985905
22. J. R. Casey, B. J. Schwartz and WJG*, “Free Energies of Cavity and Noncavity Hydrated Electrons Near the Instantaneous Air/Water Interface”, J. Phys. Chem. Lett. 7, 3192 (2016) dx.doi.org/10.1021/acs.jpclett.6b01150
21. WJG*, “Communication: Smoothing out excited-state dynamics: Analytical gradients for dynamically weighted complete active space self-consistent field”, J. Chem. Phys. 141, 171102 (2014) 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 Comput. 10, 4661 (2014) 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) 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) 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) 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) dx.doi.org/10.1063/1.3697760
Graduate school publications (UCLA)
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) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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) dx.doi.org/10.1016/j.susc.2006.02.047
Undergraduate publications (Oxford)
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) dx.doi.org/10.1063/1.1792574
* Indicates corresponding author.