Keiran Thompson
Stanford University
Research Expertise
About
Publications
Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates
The Journal of Chemical Physics / May 22, 1998
Thompson, K. C., Jordan, M. J. T., & Collins, M. A. (1998). Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates. The Journal of Chemical Physics, 108(20), 8302–8316. https://doi.org/10.1063/1.476259
Convergence of molecular potential energy surfaces by interpolation: Application to the OH+H2→H2O+H reaction
The Journal of Chemical Physics / Apr 08, 1995
Jordan, M. J. T., Thompson, K. C., & Collins, M. A. (1995). Convergence of molecular potential energy surfaces by interpolation: Application to the OH+H2→H2O+H reaction. The Journal of Chemical Physics, 102(14), 5647–5657. https://doi.org/10.1063/1.469296
Semiclassical influence functionals for quantum systems in anharmonic environments1Presented at the American Physical Society Meeting in Los Angeles, California, USA, March 19, 1998.1
Chemical Physics Letters / Jul 01, 1998
Makri, N., & Thompson, K. (1998). Semiclassical influence functionals for quantum systems in anharmonic environments1Presented at the American Physical Society Meeting in Los Angeles, California, USA, March 19, 1998.1. Chemical Physics Letters, 291(1–2), 101–109. https://doi.org/10.1016/s0009-2614(98)00590-9
Influence functionals with semiclassical propagators in combined forward–backward time
The Journal of Chemical Physics / Jan 15, 1999
Thompson, K., & Makri, N. (1999). Influence functionals with semiclassical propagators in combined forward–backward time. The Journal of Chemical Physics, 110(3), 1343–1353. https://doi.org/10.1063/1.478011
Molecular potential-energy surfaces by interpolation: Further refinements
Journal of the Chemical Society, Faraday Transactions / Jan 01, 1997
Thompson, K. C., & Collins, M. A. (1997). Molecular potential-energy surfaces by interpolation: Further refinements. Journal of the Chemical Society, Faraday Transactions, 93(5), 871–878. https://doi.org/10.1039/a606038b
Rigorous forward-backward semiclassical formulation of many-body dynamics
Physical Review E / May 01, 1999
Thompson, K., & Makri, N. (1999). Rigorous forward-backward semiclassical formulation of many-body dynamics. Physical Review E, 59(5), R4729–R4732. https://doi.org/10.1103/physreve.59.r4729
The utility of higher order derivatives in constructing molecular potential energy surfaces by interpolation
The Journal of Chemical Physics / Dec 08, 1995
Jordan, M. J. T., Thompson, K. C., & Collins, M. A. (1995). The utility of higher order derivatives in constructing molecular potential energy surfaces by interpolation. The Journal of Chemical Physics, 103(22), 9669–9675. https://doi.org/10.1063/1.469982
Molecular potential energy surfaces by interpolation in Cartesian coordinates
The Journal of Chemical Physics / Jan 08, 1998
Thompson, K. C., Jordan, M. J. T., & Collins, M. A. (1998). Molecular potential energy surfaces by interpolation in Cartesian coordinates. The Journal of Chemical Physics, 108(2), 564–578. https://doi.org/10.1063/1.475419
Supercollision events in weak collisional energy transfer of highly excited species
Chemical Physics Letters / Aug 01, 1991
Clarke, D. L., Thompson, K. C., & Gilbert, R. G. (1991). Supercollision events in weak collisional energy transfer of highly excited species. Chemical Physics Letters, 182(3–4), 357–362. https://doi.org/10.1016/0009-2614(91)80229-q
CH5+: Chemistry's Chameleon Unmasked
Journal of the American Chemical Society / Mar 12, 2005
Thompson, K. C., Crittenden, D. L., & Jordan, M. J. T. (2005). CH5+: Chemistry’s Chameleon Unmasked. Journal of the American Chemical Society, 127(13), 4954–4958. https://doi.org/10.1021/ja0482280
On the Extent of Intramolecular Hydrogen Bonding in Gas-Phase and Hydrated 1,2-Ethanediol
The Journal of Physical Chemistry A / Mar 01, 2005
Crittenden, D. L., Thompson, K. C., & Jordan, M. J. T. (2005). On the Extent of Intramolecular Hydrogen Bonding in Gas-Phase and Hydrated 1,2-Ethanediol. The Journal of Physical Chemistry A, 109(12), 2971–2977. https://doi.org/10.1021/jp045233h
Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions
The Journal of Chemical Physics / Jan 15, 1999
Thompson, K., & Martı́nez, T. J. (1999). Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions. The Journal of Chemical Physics, 110(3), 1376–1382. https://doi.org/10.1063/1.478027
A classical trajectory study of the photodissociation of T1 acetaldehyde: The transition from impulsive to statistical dynamics
The Journal of Chemical Physics / Jan 28, 2006
Thompson, K. C., Crittenden, D. L., Kable, S. H., & Jordan, M. J. T. (2006). A classical trajectory study of the photodissociation of T1 acetaldehyde: The transition from impulsive to statistical dynamics. The Journal of Chemical Physics, 124(4), 044302. https://doi.org/10.1063/1.2139672
Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units
Journal of Chemical Theory and Computation / Jan 18, 2018
Parrish, R. M., Thompson, K. C., & Martínez, T. J. (2018). Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units. Journal of Chemical Theory and Computation, 14(3), 1737–1753. https://doi.org/10.1021/acs.jctc.7b01053
The non-adiabatic nanoreactor: towards the automated discovery of photochemistry
Chemical Science / Jan 01, 2021
Pieri, E., Lahana, D., Chang, A. M., Aldaz, C. R., Thompson, K. C., & Martínez, T. J. (2021). The non-adiabatic nanoreactor: towards the automated discovery of photochemistry. Chemical Science, 12(21), 7294–7307. https://doi.org/10.1039/d1sc00775k
ChemPix: Automated Recognition of Hand-drawn Hydrocarbon Structures Using Deep Learning
Mar 08, 2021
Weir, H., Thompson, K., Choi, B., Woodward, A., Braun, A., & Martínez, T. J. (2021). ChemPix: Automated Recognition of Hand-drawn Hydrocarbon Structures Using Deep Learning. https://doi.org/10.26434/chemrxiv.14156957
Efficiency considerations in the construction of interpolated potential energy surfaces for the calculation of quantum observables by diffusion Monte Carlo
The Journal of Chemical Physics / Nov 22, 2004
Crittenden, D. L., Thompson, K. C., Chebib, M., & Jordan, M. J. T. (2004). Efficiency considerations in the construction of interpolated potential energy surfaces for the calculation of quantum observables by diffusion Monte Carlo. The Journal of Chemical Physics, 121(20), 9844–9854. https://doi.org/10.1063/1.1756580
The response of a molecule to an external electric field: predicting structural and spectroscopic change
Chemical Physics Letters / Mar 01, 2003
Jordan, M. J. T., & Thompson, K. C. (2003). The response of a molecule to an external electric field: predicting structural and spectroscopic change. Chemical Physics Letters, 370(1–2), 14–20. https://doi.org/10.1016/s0009-2614(03)00045-9
The Unusual Intensity Behavior of the 281-cm-1 Resonance Raman Band of C60: A Complex Tale of Vibronic Coupling, Symmetry Reduction, Solvatochromism, and Jahn−Teller Activity
The Journal of Physical Chemistry A / Jun 03, 2004
Gallagher, S. H., Thompson, K. C., Armstrong, R. S., & Lay, P. A. (2004). The Unusual Intensity Behavior of the 281-cm-1 Resonance Raman Band of C60: A Complex Tale of Vibronic Coupling, Symmetry Reduction, Solvatochromism, and Jahn−Teller Activity. The Journal of Physical Chemistry A, 108(26), 5564–5572. https://doi.org/10.1021/jp036834w
The Physical Principles of Group Theory
Group Theory: An Intuitive Approach / Jun 01, 1995
The Physical Principles of Group Theory. (1995). Group Theory: An Intuitive Approach, 1–28. https://doi.org/10.1142/9789814261432_0001
Quantum Effects in Loosely Bound Complexes
ACS Symposium Series / Jul 23, 2006
Jordan, M. J. T., Crittenden, D. L., & Thompson, K. C. (2006). Quantum Effects in Loosely Bound Complexes. Advances in Quantum Monte Carlo, 101–140. https://doi.org/10.1021/bk-2007-0953.ch009
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model. (n.d.). https://doi.org/10.1021/acs.jpca.0c09168.s001
Combined Ab Initio, Kinetic Modeling, and Shock Tube Study of the Thermal Decomposition of Ethyl Formate
Combined Ab Initio, Kinetic Modeling, and Shock Tube Study of the Thermal Decomposition of Ethyl Formate. (n.d.). https://doi.org/10.1021/acs.jpca.7b05382.s001
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
The Journal of Chemical Physics / Jun 14, 2020
Seritan, S., Bannwarth, C., Fales, B. S., Hohenstein, E. G., Kokkila-Schumacher, S. I. L., Luehr, N., Snyder, J. W., Song, C., Titov, A. V., Ufimtsev, I. S., & Martínez, T. J. (2020). TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units. The Journal of Chemical Physics, 152(22), 224110. https://doi.org/10.1063/5.0007615
D-term scattering in the resonance Raman spectrum of C60
Journal of the American Chemical Society / Dec 01, 1994
Gallagher, S. H., Armstrong, R. S., Lay, P. A., & Reed, C. A. (1994). D-term scattering in the resonance Raman spectrum of C60. Journal of the American Chemical Society, 116(26), 12091–12092. https://doi.org/10.1021/ja00105a075
Crackanthorpe, Montague Hughes, (1832–16 Nov. 1913), JP, DL; KC
Who Was Who / Dec 01, 2007
Crackanthorpe, Montague Hughes, (1832–16 Nov. 1913), JP, DL; KC. (2007). Who Was Who. https://doi.org/10.1093/ww/9780199540884.013.u185016
ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning
Chemical Science / Jan 01, 2021
Weir, H., Thompson, K., Woodward, A., Choi, B., Braun, A., & Martínez, T. J. (2021). ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning. Chemical Science, 12(31), 10622–10633. https://doi.org/10.1039/d1sc02957f
TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations
Journal of Chemical Information and Modeling / Apr 08, 2020
Seritan, S., Thompson, K., & Martínez, T. J. (2020). TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations. Journal of Chemical Information and Modeling, 60(4), 2126–2137. https://doi.org/10.1021/acs.jcim.9b01152
Geodesic interpolation for reaction pathways
The Journal of Chemical Physics / Apr 28, 2019
Zhu, X., Thompson, K. C., & Martínez, T. J. (2019). Geodesic interpolation for reaction pathways. The Journal of Chemical Physics, 150(16), 164103. https://doi.org/10.1063/1.5090303
Education
Australian National University
PhD, Physical Chemistry / 1999
University of Illinois Urbana-Champaign
Postdoc / 1999
Experience
Stanford University
Research Fellow / 2016 — Present
Snowball Trading
Head of Research / 2014 — 2016
Robo-Advisor startup applying machine learning and the latest finance research to produce dramatically more profitable portfolios for ordinary investors.
Datagmi
Chief Scientist / 2013 — 2016
Datagami is a machine learning startup, bringing insights about your data to you, in terms you already understand. Under the hood it's cutting edge algorithms and cloud services. At the front end, a disarmingly simple interface you likely already use.
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