Teresa Head-Gordon

Chancellor’s Professor, Department of Chemistry; Professor, Departments of Bioengineering, Chemical & Biomolecular Engineering
Office Address: 274C Stanley Hall
Email: thg@berkeley.edu
For more information, see: https://thglab.berkeley.edu/
Office hours: 274C Stanley Hall
Research areas:
Biomaterials & Nanotechnology, Computational Biology
The simultaneous revolutions in energy, molecular biology, nanotechnology and advanced scientific computing, is giving rise to new interdisciplinary research opportunities in computational science. The Head-Gordon lab embraces this large scope of science drivers through development of computational models and methodologies applied to molecular liquids, macromolecular assemblies, protein biophysics, and homogeneous, heterogeneous catalysis and biocatalysis. The development and application of complex chemistry models, accelerated sampling methods, coarse graining/multiscale techniques, and machine learning developed in her lab are widely disseminated through many community software codes that scale on high performance computing platforms.
Education
- 1984-1989 Ph.D., Carnegie Mellon University, Pittsburgh, PA, Theoretical Chemistry
- 1979-1983 B.S., Case Western Reserve University, Cleveland, OH, Chemistry
Experience & Training
- 2016-present Co-Director, MolSSI: Molecular Sciences Software Institute, NSF National Center
- 2016-present Co-Director, CalSolv: Solvation at UC Berkeley
- 2012-present Member of the Pitzer Center for Theoretical Chemistry
- 2012-present Faculty Scientist, Chemical Sciences Division, Lawrence Berkeley National Laboratory
- 2012-present Chancellor’s Professor, Department of Chemistry, UC Berkeley
- 2011-present Professor, Department of Chemical & Biomolecular Engineering, UC Berkeley
- 2007-present Professor, Department of Bioengineering, UC Berkeley
- 2004-2007 Associate Professor, Department of Bioengineering, University of California, Berkeley
- 2001-present Faculty affiliate of QB3 Institute
- 2001-present Department Head of Computational Structure Group, Physical Biosciences, LBNL
- 2001-present Member of Applied Sciences and Technology Group, University of California, Berkeley
- 2001-present Member of Bioengineering Graduate Group, University of California, Berkeley
- 2001-present Member of Biophysics Graduate Group, University of California, Berkeley
- 2001-2004 Assistant Professor, Department of Bioengineering, University of California, Berkeley
- 2001-present, Faculty Scientist, Physical Biosciences Division, Lawrence Berkeley National Laboratory
- 2000 Senior Staff Scientist, Lawrence Berkeley National Laboratory
- 1992-2000 Staff Scientist, Lawrence Berkeley National Laboratory
- 1990-1992 AT& T Bell Laboratories, Murray Hill, New Jersey, Postdoc
Honors & Awards
- 2018 Fellow, American Chemical Society
- 2018 Fellow, ReSolv German Center of Excellence, Bochum
- 2016 Fellow, American Institute of Medical and Biomedical Engineers
- 2011-present Editorial Advisory Board Member, Theoretical Chemistry Accounts
- 2009-2010 Li Ka Shing Foundation Women in Science Research Award
- 2009 Keynote Speaker. MM2009, Surfers Paradise, Queensland Australia
- 2009 MasterWorks Talk, Supercomputing 2009, Portland, Oregon
- 2009-2011 Editorial Advisory Board Member, Journal of Physical Chemistry
- 2007 Keynote Speaker. Maria Goeppert-Mayer Symposium, San Diego, California
- 2007 Plenary Lecture. International Workshop on Molecular Structure and Dynamics of Interfacial Water, Shanghai, China
- 2006 – present Clare Hall Faculty, UK
- 2005-2006 Schlumberger Medal and Sabbatical Fellow at Cambridge University
- 2004-2008 Editorial Board Member for the SIAM book series on Computational Science and Engineering
- 2003-2006 Editor, Biophysical Journal
- 2003-present Editorial Advisory Board Member, Journal of Computational Chemistry
- 2001 IBM-SUR Award for Research in Computational Biology
2024
Heindel, Joseph P.; Sami, Selim; Head-Gordon, Teresa
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water Journal Article
In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 20, no. 19, pp. 8594-8608, 2024, ISSN: 1549-9618.
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title = {Completely Multipolar Model as a General Framework for Many-Body
Interactions as Illustrated for Water},
author = {Joseph P. Heindel and Selim Sami and Teresa Head-Gordon},
doi = {10.1021/acs.jctc.4c00812},
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year = {2024},
date = {2024-09-01},
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Reinhardt, Clorice R.; Manetsch, Melissa T.; Li, Wan-Lu; Roman-Leshkov, Yuriy; Head-Gordon, Teresa; Kulik, Heather J.
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6 <SUP>12-</SUP> Nanocage Journal Article
In: INORGANIC CHEMISTRY, vol. 63, no. 31, pp. 14609-14622, 2024, ISSN: 0020-1669.
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title = {Computational Screening of Putative Catalyst Transition Metal Complexes
as Guests in a Ga_{4}L_{6} <SUP>12-</SUP> Nanocage},
author = {Clorice R. Reinhardt and Melissa T. Manetsch and Wan-Lu Li and Yuriy Roman-Leshkov and Teresa Head-Gordon and Heather J. Kulik},
doi = {10.1021/acs.inorgchem.4c02113},
issn = {0020-1669},
year = {2024},
date = {2024-07-01},
journal = {INORGANIC CHEMISTRY},
volume = {63},
number = {31},
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Zhang, Oufan; Naik, Shubhankar A.; Liu, Zi Hao; Forman-Kay, Julie; Head-Gordon, Teresa
A curated rotamer library for common post-translational modifications of proteins Journal Article
In: BIOINFORMATICS, vol. 40, no. 7, 2024, ISSN: 1367-4803.
@article{WOS:001271317100003,
title = {A curated rotamer library for common post-translational modifications of
proteins},
author = {Oufan Zhang and Shubhankar A. Naik and Zi Hao Liu and Julie Forman-Kay and Teresa Head-Gordon},
doi = {10.1093/bioinformatics/btae444},
issn = {1367-4803},
year = {2024},
date = {2024-07-01},
journal = {BIOINFORMATICS},
volume = {40},
number = {7},
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Sami, Selim; LaCour, R. Allen; Heindel, Joseph P.; Head-Gordon, Teresa
Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond Journal Article
In: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, vol. 15, no. 26, pp. 6712-6721, 2024, ISSN: 1948-7185.
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title = {Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water
and Beyond},
author = {Selim Sami and R. Allen LaCour and Joseph P. Heindel and Teresa Head-Gordon},
doi = {10.1021/acs.jpclett.4c00587},
issn = {1948-7185},
year = {2024},
date = {2024-06-01},
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Li, Jie; Zhang, Oufan; Sun, Kunyang; Wang, Yingze; Guan, Xingyi; Bagni, Dorian; Haghighatlari, Mojtaba; Kearns, Fiona L.; Parks, Conor; Amaro, Rommie E.; Head-Gordon, Teresa
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design Journal Article
In: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, ISSN: 1549-9596.
@article{WOS:001240802800001,
title = {Mining for Potent Inhibitors through Artificial Intelligence and
Physics: A Unified Methodology for Ligand Based and Structure Based Drug
Design},
author = {Jie Li and Oufan Zhang and Kunyang Sun and Yingze Wang and Xingyi Guan and Dorian Bagni and Mojtaba Haghighatlari and Fiona L. Kearns and Conor Parks and Rommie E. Amaro and Teresa Head-Gordon},
doi = {10.1021/acs.jcim.4c00634},
issn = {1549-9596},
year = {2024},
date = {2024-06-01},
journal = {JOURNAL OF CHEMICAL INFORMATION AND MODELING},
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Heindel, Joseph P.; LaCour, R. Allen; Head-Gordon, Teresa
The role of charge in microdroplet redox chemistry Journal Article
In: NATURE COMMUNICATIONS, vol. 15, no. 1, 2024.
@article{WOS:001267004700008,
title = {The role of charge in microdroplet redox chemistry},
author = {Joseph P. Heindel and R. Allen LaCour and Teresa Head-Gordon},
doi = {10.1038/s41467-024-47879-0},
year = {2024},
date = {2024-04-01},
journal = {NATURE COMMUNICATIONS},
volume = {15},
number = {1},
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Li, Jie; Liang, Jiashu; Wang, Zhe; Ptaszek, Aleksandra L.; Liu, Xiao; Ganoe, Brad; Head-Gordon, Martin; Head-Gordon, Teresa
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning Journal Article
In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 20, no. 5, pp. 2152-2166, 2024, ISSN: 1549-9618.
@article{WOS:001166625500001,
title = {Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum
Mechanics Calculations Using Machine Learning},
author = {Jie Li and Jiashu Liang and Zhe Wang and Aleksandra L. Ptaszek and Xiao Liu and Brad Ganoe and Martin Head-Gordon and Teresa Head-Gordon},
doi = {10.1021/acs.jctc.3c01256},
issn = {1549-9618},
year = {2024},
date = {2024-02-01},
journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
volume = {20},
number = {5},
pages = {2152-2166},
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2023
Liu, Zi Hao; Teixeira, Joao M. C.; Zhang, Oufan; Tsangaris, Thomas E.; Li, Jie; Gradinaru, Claudiu C.; Head-Gordon, Teresa; Forman-Kay, Julie D.
Local Disordered Region Sampling (LDRS) for ensemble modeling of proteins with experimentally undetermined or low confidence prediction segments Journal Article
In: BIOINFORMATICS, vol. 39, no. 12, 2023, ISSN: 1367-4803.
@article{WOS:001128305900003,
title = {Local Disordered Region Sampling (LDRS) for ensemble modeling of
proteins with experimentally undetermined or low confidence prediction
segments},
author = {Zi Hao Liu and Joao M. C. Teixeira and Oufan Zhang and Thomas E. Tsangaris and Jie Li and Claudiu C. Gradinaru and Teresa Head-Gordon and Julie D. Forman-Kay},
doi = {10.1093/bioinformatics/btad739},
issn = {1367-4803},
year = {2023},
date = {2023-12-01},
journal = {BIOINFORMATICS},
volume = {39},
number = {12},
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Lacour, R. Allen; Heindel, Joseph P.; Head-Gordon, Teresa
Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model Journal Article
In: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, vol. 14, no. 51, pp. 11742-11749, 2023, ISSN: 1948-7185.
@article{WOS:001134057000001,
title = {Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model},
author = {R. Allen Lacour and Joseph P. Heindel and Teresa Head-Gordon},
doi = {10.1021/acs.jpclett.3c02873},
issn = {1948-7185},
year = {2023},
date = {2023-12-01},
journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
volume = {14},
number = {51},
pages = {11742-11749},
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Guan, Xingyi; Heindel, Joseph P.; Ko, Taehee; Yang, Chao; Head-Gordon, Teresa
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity Journal Article
In: NATURE COMPUTATIONAL SCIENCE, 2023.
@article{WOS:001105888300003,
title = {Using machine learning to go beyond potential energy surface
benchmarking for chemical reactivity},
author = {Xingyi Guan and Joseph P. Heindel and Taehee Ko and Chao Yang and Teresa Head-Gordon},
doi = {10.1038/s43588-023-00549-5},
year = {2023},
date = {2023-11-01},
journal = {NATURE COMPUTATIONAL SCIENCE},
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Zheng, Zhiling; Zhang, Oufan; Nguyen, Ha L.; Rampal, Nakul; Alawadhi, Ali H.; Rong, Zichao; Head-Gordon, Teresa; Borgs, Christian; Chayes, Jennifer T.; Yaghi, Omar M.
ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs Journal Article
In: ACS CENTRAL SCIENCE, vol. 9, no. 11, pp. 2161-2170, 2023, ISSN: 2374-7943.
@article{WOS:001108538200001,
title = {ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs},
author = {Zhiling Zheng and Oufan Zhang and Ha L. Nguyen and Nakul Rampal and Ali H. Alawadhi and Zichao Rong and Teresa Head-Gordon and Christian Borgs and Jennifer T. Chayes and Omar M. Yaghi},
doi = {10.1021/acscentsci.3c01087},
issn = {2374-7943},
year = {2023},
date = {2023-11-01},
journal = {ACS CENTRAL SCIENCE},
volume = {9},
number = {11},
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Carter-Fenk, Kevin; Liu, Meili; Pujal, Leila; Loipersberger, Matthias; Tsanai, Maria; Vernon, Robert M.; Forman-Kay, Julie D.; Head-Gordon, Martin; Heidar-Zadeh, Farnaz; Head-Gordon, Teresa
The Energetic Origins of Pi-Pi Contacts in Proteins Journal Article
In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 145, no. 45, pp. 24836-24851, 2023, ISSN: 0002-7863.
@article{WOS:001105573700001,
title = {The Energetic Origins of Pi-Pi Contacts in Proteins},
author = {Kevin Carter-Fenk and Meili Liu and Leila Pujal and Matthias Loipersberger and Maria Tsanai and Robert M. Vernon and Julie D. Forman-Kay and Martin Head-Gordon and Farnaz Heidar-Zadeh and Teresa Head-Gordon},
doi = {10.1021/jacs.3c09198},
issn = {0002-7863},
year = {2023},
date = {2023-11-01},
journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
volume = {145},
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Li, Wan-Lu; Chen, Kaixuan; Rossomme, Elliot; Head-Gordon, Martin; Head-Gordon, Teresa
Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections Journal Article
In: CHEMICAL SCIENCE, vol. 14, no. 39, pp. 10934-10943, 2023, ISSN: 2041-6520.
@article{WOS:001067157300001,
title = {Greater transferability and accuracy of norm-conserving pseudopotentials
using nonlinear core corrections},
author = {Wan-Lu Li and Kaixuan Chen and Elliot Rossomme and Martin Head-Gordon and Teresa Head-Gordon},
doi = {10.1039/d3sc03709f},
issn = {2041-6520},
year = {2023},
date = {2023-10-01},
journal = {CHEMICAL SCIENCE},
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Khuu, Thien; Schleif, Tim; Mohamed, Ahmed; Mitra, Sayoni; Johnson, Mark A.; Valdiviezo, Jesus; Heindel, Joseph P.; Head-Gordon, Teresa
Intra-cluster Charge Migration upon Hydration of Protonated Formic Acid Revealed by Anharmonic Analysis of Cold Ion Vibrational Spectra Journal Article
In: JOURNAL OF PHYSICAL CHEMISTRY A, vol. 127, no. 36, pp. 7501-7509, 2023, ISSN: 1089-5639.
@article{WOS:001062586100001,
title = {Intra-cluster Charge Migration upon Hydration of Protonated Formic Acid
Revealed by Anharmonic Analysis of Cold Ion Vibrational Spectra},
author = {Thien Khuu and Tim Schleif and Ahmed Mohamed and Sayoni Mitra and Mark A. Johnson and Jesus Valdiviezo and Joseph P. Heindel and Teresa Head-Gordon},
doi = {10.1021/acs.jpca.3c03971},
issn = {1089-5639},
year = {2023},
date = {2023-09-01},
journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
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Ko, Taehee; Heindel, Joseph P.; Guan, Xingyi; Head-Gordon, Teresa; Williams-Young, David B.; Yang, Chao
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset Journal Article
In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 19, no. 17, pp. 5872-5885, 2023, ISSN: 1549-9618.
@article{WOS:001049426900001,
title = {Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen
Combustion Benchmark Dataset},
author = {Taehee Ko and Joseph P. Heindel and Xingyi Guan and Teresa Head-Gordon and David B. Williams-Young and Chao Yang},
doi = {10.1021/acs.jctc.3c00426},
issn = {1549-9618},
year = {2023},
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Li, Wan-Lu; Li, Yong; Li, Jun; Head-Gordon, Teresa
How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes Journal Article
In: CHEM CATALYSIS, vol. 3, no. 7, 2023, ISSN: 2667-1093.
@article{WOS:001047556700001,
title = {How thermal fluctuations influence the function of the FeMo cofactor in
nitrogenase enzymes},
author = {Wan-Lu Li and Yong Li and Jun Li and Teresa Head-Gordon},
doi = {10.1016/j.checat.2023.100662},
issn = {2667-1093},
year = {2023},
date = {2023-07-01},
journal = {CHEM CATALYSIS},
volume = {3},
number = {7},
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Zhang, Oufan; Haghighatlari, Mojtaba; Li, Jie; Liu, Zi Hao; Namini, Ashley; Teixeira, Joao M. C.; Forman-Kay, Julie D.; Head-Gordon, Teresa
Learning to evolve structural ensembles of unfolded and disordered proteins using experimental solution data Journal Article
In: JOURNAL OF CHEMICAL PHYSICS, vol. 158, no. 17, 2023, ISSN: 0021-9606.
@article{WOS:001010643300007,
title = {Learning to evolve structural ensembles of unfolded and disordered
proteins using experimental solution data},
author = {Oufan Zhang and Mojtaba Haghighatlari and Jie Li and Zi Hao Liu and Ashley Namini and Joao M. C. Teixeira and Julie D. Forman-Kay and Teresa Head-Gordon},
doi = {10.1063/5.0141474},
issn = {0021-9606},
year = {2023},
date = {2023-05-01},
journal = {JOURNAL OF CHEMICAL PHYSICS},
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number = {17},
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Rossomme, Elliot; Cunha, Leonardo A.; Li, Wanlu; Chen, Kaixuan; McIsaac, Alexandra R.; Head-Gordon, Teresa; Head-Gordon, Martin
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory Journal Article
In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 19, no. 10, pp. 2827-2841, 2023, ISSN: 1549-9618.
@article{WOS:000986445600001,
title = {The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in
Molecular Applications of Density Functional Theory},
author = {Elliot Rossomme and Leonardo A. Cunha and Wanlu Li and Kaixuan Chen and Alexandra R. McIsaac and Teresa Head-Gordon and Martin Head-Gordon},
doi = {10.1021/acs.jctc.3c00089},
issn = {1549-9618},
year = {2023},
date = {2023-05-01},
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Witek, Jagna; Heindel, Joseph P.; Guan, Xingyi; Leven, Itai; Hao, Hongxia; Naullage, Pavithra; LaCour, Allen; Sami, Selim; Menger, M. F. S. J.; Cofer-Shabica, D. Vale; Berquist, Eric; Faraji, Shirin; Epifanovsky, Evgeny; Head-Gordon, Teresa
M-Chem: a modular software package for molecular simulation that spans scientific domains Journal Article
In: MOLECULAR PHYSICS, vol. 121, no. 9-10, SI, 2023, ISSN: 0026-8976.
@article{WOS:000865347800001,
title = {M-Chem: a modular software package for molecular simulation that spans
scientific domains},
author = {Jagna Witek and Joseph P. Heindel and Xingyi Guan and Itai Leven and Hongxia Hao and Pavithra Naullage and Allen LaCour and Selim Sami and M. F. S. J. Menger and D. Vale Cofer-Shabica and Eric Berquist and Shirin Faraji and Evgeny Epifanovsky and Teresa Head-Gordon},
doi = {10.1080/00268976.2022.2129500},
issn = {0026-8976},
year = {2023},
date = {2023-05-01},
journal = {MOLECULAR PHYSICS},
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Wong, Jonathan; Ganoe, Brad; Liu, Xiao; Neudecker, Tim; Lee, Joonho; Liang, Jiashu; Wang, Zhe; Li, Jie; Rettig, Adam; Head-Gordon, Teresa; Head-Gordon, Martin
In: JOURNAL OF CHEMICAL PHYSICS, vol. 158, no. 16, 2023, ISSN: 0021-9606.
@article{WOS:000980426800004,
title = {\textit{An in-silico} NMR laboratory for nuclear magnetic shieldings
computed via finite fields: Exploring nucleus-specific renormalizations
of MP2 and MP3},
author = {Jonathan Wong and Brad Ganoe and Xiao Liu and Tim Neudecker and Joonho Lee and Jiashu Liang and Zhe Wang and Jie Li and Adam Rettig and Teresa Head-Gordon and Martin Head-Gordon},
doi = {10.1063/5.0145130},
issn = {0021-9606},
year = {2023},
date = {2023-04-01},
journal = {JOURNAL OF CHEMICAL PHYSICS},
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Novelli, Fabio; Chen, Kaixuan; Buchmann, Adrian; Ockelmann, Thorsten; Hoberg, Claudius; Head-Gordon, Teresa; Havenith, Martina
The birth and evolution of solvated electrons in the water Journal Article
In: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, vol. 120, no. 8, 2023, ISSN: 0027-8424.
@article{WOS:001077674000002,
title = {The birth and evolution of solvated electrons in the water},
author = {Fabio Novelli and Kaixuan Chen and Adrian Buchmann and Thorsten Ockelmann and Claudius Hoberg and Teresa Head-Gordon and Martina Havenith},
doi = {10.1073/pnas.2216480120},
issn = {0027-8424},
year = {2023},
date = {2023-02-01},
journal = {PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF
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number = {8},
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Aldossary, Abdulrahman; Gimferrer, Marti; Mao, Yuezhi; Hao, Hongxia; Das, Akshaya K.; Salvador, Pedro; Head-Gordon, Teresa; Head-Gordon, Martin
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions Journal Article
In: JOURNAL OF PHYSICAL CHEMISTRY A, vol. 127, no. 7, pp. 1760-1774, 2023, ISSN: 1089-5639.
@article{WOS:000936873400001,
title = {Force Decomposition Analysis: A Method to Decompose Intermolecular
Forces into Physically Relevant Component Contributions},
author = {Abdulrahman Aldossary and Marti Gimferrer and Yuezhi Mao and Hongxia Hao and Akshaya K. Das and Pedro Salvador and Teresa Head-Gordon and Martin Head-Gordon},
doi = {10.1021/acs.jpca.2c08061},
issn = {1089-5639},
year = {2023},
date = {2023-02-01},
journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
volume = {127},
number = {7},
pages = {1760-1774},
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Li, Jie; Zhang, Oufan; Lee, Seokyoung; Namini, Ashley; Liu, Zi Hao; Teixeira, Joao M. C.; Forman-Kay, Julie D.; Head-Gordon, Teresa
Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins Journal Article
In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 19, no. 14, pp. 4689-4700, 2023, ISSN: 1549-9618.
@article{WOS:000963364700001,
title = {Learning Correlations between Internal Coordinates to Improve 3D
Cartesian Coordinates for Proteins},
author = {Jie Li and Oufan Zhang and Seokyoung Lee and Ashley Namini and Zi Hao Liu and Joao M. C. Teixeira and Julie D. Forman-Kay and Teresa Head-Gordon},
doi = {10.1021/acs.jctc.2c01270},
issn = {1549-9618},
year = {2023},
date = {2023-02-01},
journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
volume = {19},
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Hao, Hongxia; Adams, Ellen M.; Funke, Sarah; Schwaab, Gerhard; Havenith, Martina; Head-Gordon, Teresa
Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles Journal Article
In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2023, ISSN: 0002-7863.
@article{WOS:000963261300001,
title = {Highly Altered State of Proton Transport in Acid Pools in Charged
Reverse Micelles},
author = {Hongxia Hao and Ellen M. Adams and Sarah Funke and Gerhard Schwaab and Martina Havenith and Teresa Head-Gordon},
doi = {10.1021/jacs.2c113311826},
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Hao, Hongxia; Adams, Ellen M.; Funke, Sarah; Schwaab, Gerhard; Havenith, Martina; Head-Gordon, Teresa
Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles Journal Article
In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 145, no. 3, pp. 1826-1834, 2023, ISSN: 0002-7863.
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Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets Journal Article
In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 19, no. 2, pp. 514-523, 2023, ISSN: 1549-9618.
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2022
Teixeira, Joao M. C.; Liu, Zi Hao; Namini, Ashley; Li, Jie; Vernon, Robert M.; Krzeminski, Mickael; Shamandy, Alaa A.; Zhang, Oufan; Haghighatlari, Mojtaba; Yu, Lei; Head-Gordon, Teresa; Forman-Kay, Julie D.
IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States Journal Article
In: JOURNAL OF PHYSICAL CHEMISTRY A, vol. 126, no. 35, pp. 5985-6003, 2022, ISSN: 1089-5639.
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Haghighatlari, Mojtaba; Li, Jie; Guan, Xingyi; Zhang, Oufan; Das, Akshaya; Stein, Christopher J.; Heidar-Zadeh, Farnaz; Liu, Meili; Head-Gordon, Martin; Bertels, Luke; Hao, Hongxia; Leven, Itai; Head-Gordon, Teresa
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces Journal Article
In: DIGITAL DISCOVERY, vol. 1, no. 3, pp. 333-343, 2022.
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