Teresa Head-Gordon

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 102

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

The Journal of chemical physics

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Jie Li, Oufan Zhang, Kunyang Sun, Yingze Wang, Xingyi Guan, Dorian Bagni, Mojtaba Haghighatlari, Fiona L Kearns, Doraiswami Ramkrishna, Rommie Elizabeth Amaro, Teresa Head-Gordon
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design. Journal of chemical information and modeling (2024)
Oufan Zhang, Shubhankar A Naik, Zi Hao Liu, Julie Forman-Kay, Teresa Head-Gordon
A curated rotamer library for common post-translational modifications of proteins. Bioinformatics (Oxford, England) 40 (7) (2024)
Joseph P Heindel, R Allen LaCour, Teresa Head-Gordon
The role of charge in microdroplet redox chemistry. Nature communications 15 (1) (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation 20 (5) (2024)
Clorice R Reinhardt, Melissa T Manetsch, Wan-Lu Li, Yuriy Roman-Leshkov, Teresa Head-Gordon, Heather J Kulik
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga 4 L 6 12- Nanocage. Inorganic chemistry 63 (31) (2024)
Oufan Zhang, Shubhankar A Naik, Zi Hao Liu, Julie Forman-Kay, Teresa Head-Gordon
A curated rotamer library for common post-translational modifications of proteins. Bioinformatics (Oxford, England) 40 (7) (2024)
Selim Sami, R Allen LaCour, Joseph P Heindel, Teresa Head-Gordon
Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond. The journal of physical chemistry letters 15 (26) (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation (2024)
Selim Sami, R Allen LaCour, Joseph P Heindel, Teresa Head-Gordon
Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond. The journal of physical chemistry letters 15 (26) (2024)
Clorice R Reinhardt, Melissa T Manetsch, Wan-Lu Li, Yuriy Roman-Leshkov, Teresa Head-Gordon, Heather J Kulik
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga 4 L 6 12- Nanocage. Inorganic chemistry (2024)
Oufan Zhang, Shubhankar A Naik, Zi Hao Liu, Julie Forman-Kay, Teresa Head-Gordon
A curated rotamer library for common post-translational modifications of proteins. Bioinformatics (Oxford, England) 40 (7) (2024)
Joseph P Heindel, Selim Sami, Teresa Head-Gordon
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water. Journal of chemical theory and computation (2024)
Selim Sami, R Allen LaCour, Joseph P Heindel, Teresa Head-Gordon
Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond. The journal of physical chemistry letters (2024)
Selim Sami, R Allen LaCour, Joseph P Heindel, Teresa Head-Gordon
Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond. The journal of physical chemistry letters 15 (26) (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation 20 (5) (2024)
Zi Hao Liu, Oufan Zhang, João M C Teixeira, Jie Li, Teresa Head-Gordon, Julie Deborah Forman-Kay
SPyCi-PDB: A modular command-line interface for back-calculating experimental datatypes of protein structures. Journal of open source software 8 (85) (2023)
Fabio Novelli, Kaixuan Chen, Adrian Buchmann, Thorsten Ockelmann, Claudius Hoberg, Teresa Head-Gordon, Martina Havenith
The birth and evolution of solvated electrons in the water. Proceedings of the National Academy of Sciences of the United States of America 120 (8) (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
Hongxia Hao, Ellen M Adams, Sarah Funke, Gerhard W Schwaab, Martina Havenith, Teresa Head-Gordon
Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles. Journal of the American Chemical Society (2023)
Elliot C Rossomme, Leonardo A Cunha, Wan-Lu Li, Kai-Xuan Chen, Alexandra R McIsaac, Teresa Head-Gordon, Martin Head-Gordon
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory. Journal of chemical theory and computation 19 (10) (2023)
Zi Hao Liu, Oufan Zhang, João M C Teixeira, Jie Li, Teresa Head-Gordon, Julie Deborah Forman-Kay
SPyCi-PDB: A modular command-line interface for back-calculating experimental datatypes of protein structures. Journal of open source software 8 (85) (2023)
R Allen LaCour, Joseph P Heindel, Teresa Head-Gordon
Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model. The journal of physical chemistry letters 14 (51) (2023)
Jiashu Liang, Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe, Teresa Head-Gordon, Martin Head-Gordon
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. Journal of chemical theory and computation (2023)
Zi Hao Liu, João M C Teixeira, Oufan Zhang, Thomas E Tsangaris, Jie Li, Claudiu C Gradinaru, Teresa Head-Gordon, Julie Deborah Forman-Kay
Local Disordered Region Sampling (LDRS) for Ensemble Modeling of Proteins with Experimentally Undetermined or Low Confidence Prediction Segments. bioRxiv : the preprint server for biology (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
R Allen LaCour, Joseph P Heindel, Teresa Head-Gordon
Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model. The journal of physical chemistry letters (2023)
Zhiling Zheng, Oufan Zhang, Ha L Nguyen, Nakul Rampal, Ali H Alawadhi, Zichao Rong, Teresa Head-Gordon, Christian Borgs, Jennifer T Chayes, Omar M Yaghi
ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs. ACS central science 9 (11) (2023)
Fabio Novelli, Kaixuan Chen, Adrian Buchmann, Thorsten Ockelmann, Claudius Hoberg, Teresa Head-Gordon, Martina Havenith
The birth and evolution of solvated electrons in the water. Proceedings of the National Academy of Sciences of the United States of America 120 (8) (2023)
Kevin Carter-Fenk, Meili Liu, Leila Pujal, Matthias Loipersberger, Maria Tsanai, Robert M Vernon, Julie Deborah Forman-Kay, Martin Head-Gordon, Farnaz Heidar-Zadeh, Teresa Head-Gordon
The Energetic Origins of Pi-Pi Contacts in Proteins. Journal of the American Chemical Society (2023)
Elliot C Rossomme, Leonardo A Cunha, Wan-Lu Li, Kai-Xuan Chen, Alexandra R McIsaac, Teresa Head-Gordon, Martin Head-Gordon
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory. Journal of chemical theory and computation (2023)
Hongxia Hao, Ellen M Adams, Sarah Funke, Gerhard W Schwaab, Martina Havenith, Teresa Head-Gordon
Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles. Journal of the American Chemical Society 145 (3) (2023)
Jie Li, Oufan Zhang, Seokyoung Lee, Ashley Namini, Zi Hao Liu, João M C Teixeira, Julie Deborah Forman-Kay, Teresa Head-Gordon
Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins. Journal of chemical theory and computation (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
Taehee Ko, Joseph P Heindel, Xingyi Guan, Teresa Head-Gordon, David B Williams-Young, Chao Yang
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset. Journal of chemical theory and computation (2023)
Thien Khuu, Tim Schleif, Ahmed Mohamed, Sayoni Mitra, Mark A Johnson, Jesús Valdiviezo, Joseph P Heindel, Teresa Head-Gordon
Intra-cluster Charge Migration upon Hydration of Protonated Formic Acid Revealed by Anharmonic Analysis of Cold Ion Vibrational Spectra. The journal of physical chemistry. A (2023)
Hongxia Hao, Ellen M Adams, Sarah Funke, Gerhard W Schwaab, Martina Havenith, Teresa Head-Gordon
Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles. Journal of the American Chemical Society 145 (3) (2023)
Xingyi Guan, Joseph P Heindel, Taehee Ko, Chao Yang, Teresa Head-Gordon
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity. Nature computational science 3 (11) (2023)
Xingyi Guan, Joseph P Heindel, Taehee Ko, Chao Yang, Teresa Head-Gordon
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity. Nature computational science 3 (11) (2023)
Jiashu Liang, Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe, Teresa Head-Gordon, Martin Head-Gordon
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. Journal of chemical theory and computation (2023)
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The journal of physical chemistry. A (2023)
Xingyi Guan, Joseph P Heindel, Taehee Ko, Chao Yang, Teresa Head-Gordon
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity. Nature computational science 3 (11) (2023)
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The journal of physical chemistry. A 127 (7) (2023)
Wan-Lu Li, Kai-Xuan Chen, Elliot C Rossomme, Martin Head-Gordon, Teresa Head-Gordon
Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections. Chemical science 14 (39) (2023)
Fabio Novelli, Kaixuan Chen, Adrian Buchmann, Thorsten Ockelmann, Claudius Hoberg, Teresa Head-Gordon, Martina Havenith
The birth and evolution of solvated electrons in the water. Proceedings of the National Academy of Sciences of the United States of America 120 (8) (2023)
Oufan Zhang, Mojtaba Haghighatlari, Jie Li, Zi Hao Liu, Ashley Namini, João M C Teixeira, Julie Deborah Forman-Kay, Teresa Head-Gordon
Learning to evolve structural ensembles of unfolded and disordered proteins using experimental solution data. The Journal of chemical physics 158 (17) (2023)
Jie Li, Oufan Zhang, Seokyoung Lee, Ashley Namini, Zi Hao Liu, João M C Teixeira, Julie Deborah Forman-Kay, Teresa Head-Gordon
Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins. Journal of chemical theory and computation (2023)
Hongxia Hao, Ellen M Adams, Sarah Funke, Gerhard W Schwaab, Martina Havenith, Teresa Head-Gordon
Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles. Journal of the American Chemical Society 145 (3) (2023)
Fabio Novelli, Kaixuan Chen, Adrian Buchmann, Thorsten Ockelmann, Claudius Hoberg, Teresa Head-Gordon, Martina Havenith
The birth and evolution of solvated electrons in the water. Proceedings of the National Academy of Sciences of the United States of America 120 (8) (2023)
Hongxia Hao, Ellen M Adams, Sarah Funke, Gerhard W Schwaab, Martina Havenith, Teresa Head-Gordon
Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles. Journal of the American Chemical Society 145 (3) (2023)
Pavithra M Naullage, Mojtaba Haghighatlari, Ashley Namini, João M C Teixeira, Jie Li, Oufan Zhang, Claudiu C Gradinaru, Julie Deborah Forman-Kay, Teresa Head-Gordon
Protein Dynamics to Define and Refine Disordered Protein Ensembles. The journal of physical chemistry. B 126 (9) (2022)
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Das, Christopher J Stein, Farnaz Heidar-Zadeh, Meili Liu, Martin Head-Gordon, Luke Bertels, Hongxia Hao, Itai Leven, Teresa Head-Gordon
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces. Digital discovery 1 (3) (2022)
Akshaya Kumar Das, Meili Liu, Teresa Head-Gordon
Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach. Journal of chemical theory and computation 18 (2) (2022)
Joseph P Heindel, Hongxia Hao, R Allen LaCour, Teresa Head-Gordon
Spontaneous Formation of Hydrogen Peroxide in Water Microdroplets. The journal of physical chemistry letters 13 (43) (2022)
Hongxia Hao, Itai Leven, Teresa Head-Gordon
Can electric fields drive chemistry for an aqueous microdroplet? Nature communications 13 (1) (2022)
Xingyi Guan, Akshaya Das, Christopher J Stein, Farnaz Heidar-Zadeh, Luke Bertels, Meili Liu, Mojtaba Haghighatlari, Jie Li, Oufan Zhang, Hongxia Hao, Itai Leven, Martin Head-Gordon, Teresa Head-Gordon
A benchmark dataset for Hydrogen Combustion. Scientific data 9 (1) (2022)
João M C Teixeira, Zi Hao Liu, Ashley Namini, Jie Li, Robert M Vernon, Mickaël Krzeminski, Alaa A Shamandy, Oufan Zhang, Mojtaba Haghighatlari, Lei Yu, Teresa Head-Gordon, Julie Deborah Forman-Kay
IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States. The journal of physical chemistry. A 126 (35) (2022)
John M Herbert, Martin Head-Gordon, Hrant P Hratchian, Teresa Head-Gordon, Rommie Elizabeth Amaro, Alán Aspuru-Guzik, Roald Hoffmann, Carol A Parish, Christina M Payne, Troy Van Voorhis
Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence. The journal of physical chemistry letters 13 (30) (2022)
Luis Ruiz Pestana, Teresa Head-Gordon
Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter? ACS nano 16 (3) (2022)
Itai Leven, Hongxia Hao, Songchen Tan, Xingyi Guan, Katheryn A Penrod, Dooman Akbarian, Benjamin Evangelisti, Md Jamil Hossain, Md Mahbubul Islam, Jason P Koski, Stan Moore, Hasan Metin Aktulga, Adri C T van Duin, Teresa Head-Gordon
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields. Journal of chemical theory and computation 17 (6) (2021)
Musahid Ahmed, Monika Blum, Ethan J Crumlin, Phillip L Geissler, Teresa Head-Gordon, David T Limmer, Kranthi K Mandadapu, Richard J Saykally, Kevin R Wilson
Molecular Properties and Chemical Transformations Near Interfaces. The journal of physical chemistry. B 125 (32) (2021)
Wan-Lu Li, Christianna N Lininger, Kai-Xuan Chen, Valerie Vaissier Welborn, Elliot Rossomme, Alexis T Bell, Martin Head-Gordon, Teresa Head-Gordon
Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces. JACS Au 1 (10) (2021)
Meili Liu, Akshaya K Das, James Lincoff, Sukanya Sasmal, Sara Y Cheng, Robert M Vernon, Julie Deborah Forman-Kay, Teresa Head-Gordon
Configurational Entropy of Folded Proteins and Its Importance for Intrinsically Disordered Proteins. International journal of molecular sciences 22 (7) (2021)
Wan-Lu Li, Kai-Xuan Chen, Elliot Rossomme, Martin Head-Gordon, Teresa Head-Gordon
Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications. The journal of physical chemistry letters 12 (42) (2021)
Xingyi Guan, Itai Leven, Farnaz Heidar-Zadeh, Teresa Head-Gordon
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction. Journal of chemical information and modeling 61 (9) (2021)
Kai-Xuan Chen, Wan-Lu Li, Teresa Head-Gordon
Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids. The journal of physical chemistry letters 12 (51) (2021)
Jie Li, Kochise C Bennett, Yuchen Liu, Michael V Martin, Teresa Head-Gordon
Accurate prediction of chemical shifts for aqueous protein structure on "Real World" data. Chemical science 11 (12) (2020)
Itai Leven, Hongxia Hao, Akshaya Kumar Das, Teresa Head-Gordon
A Reactive Force Field with Coarse-Grained Electrons for Liquid Water. The journal of physical chemistry letters 11 (21) (2020)
Fabio Novelli, Luis Ruiz Pestana, Kochise C Bennett, Federico Sebastiani, Ellen M Adams, Nikolas Stavrias, Thorsten Ockelmann, Alejandro Colchero, Claudius Hoberg, Gerhard Schwaab, Teresa Head-Gordon, Martina Havenith
Strong Anisotropy in Liquid Water upon Librational Excitation Using Terahertz Laser Fields. The journal of physical chemistry. B 124 (24) (2020)
Songchen Tan, Itai Leven, Dong An, Lin Lin, Teresa Head-Gordon
Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models. Journal of chemical theory and computation 16 (10) (2020)
Gregory-Neal W Gomes, Mickaël Krzeminski, Ashley Namini, Erik W Martin, Tanja Mittag, Teresa Head-Gordon, Julie Deborah Forman-Kay, Claudiu C Gradinaru
Conformational Ensembles of an Intrinsically Disordered Protein Consistent with NMR, SAXS, and Single-Molecule FRET. Journal of the American Chemical Society 142 (37) (2020)
Federico Sebastiani, Trandon A Bender, Simone Pezzotti, Wan-Lu Li, Gerhard W Schwaab, Robert G Bergman, Kenneth N Raymond, F Dean Toste, Teresa Head-Gordon, Martina Havenith
An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage. Proceedings of the National Academy of Sciences of the United States of America 117 (52) (2020)
Valerie Vaissier Welborn, Wan-Lu Li, Teresa Head-Gordon
Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold. Nature communications 11 (1) (2020)
Akshaya K Das, Lars Urban, Itai Leven, Matthias Loipersberger, Abdulrahman Aldossary, Martin Head-Gordon, Teresa Head-Gordon
Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis. Journal of chemical theory and computation 15 (9) (2019)
Valerie Vaissier Welborn, Teresa Head-Gordon
Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase. Journal of the American Chemical Society 141 (32) (2019)
Itai Leven, Teresa Head-Gordon
C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules. The journal of physical chemistry letters 10 (21) (2019)
Teresa Head-Gordon, Francesco Paesani
Water is not a dynamic polydisperse branched polymer. Proceedings of the National Academy of Sciences of the United States of America 116 (27) (2019)
Alex Albaugh, Mark E Tuckerman, Teresa Head-Gordon
Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration. Journal of chemical theory and computation 15 (4) (2019)
Yudong Qiu, Paul S Nerenberg, Teresa Head-Gordon, Lee-Ping Wang
Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data. The journal of physical chemistry. B 123 (32) (2019)
Shuai Liu, Jie Li, Kochise C Bennett, Brad Ganoe, Tim Stauch, Martin Head-Gordon, Alexander Hexemer, Daniela Ushizima, Teresa Head-Gordon
Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography. The journal of physical chemistry letters 10 (16) (2019)
James Lincoff, Sukanya Sasmal, Teresa Head-Gordon
The combined force field-sampling problem in simulations of disordered amyloid-β peptides. The Journal of chemical physics 150 (10) (2019)
Luis Ruiz Pestana, Hongxia Hao, Teresa Head-Gordon
Diels-Alder Reactions in Water Are Determined by Microsolvation. Nano letters 20 (1) (2019)
Matthias Loipersberger, Joonho Lee, Yuezhi Mao, Akshaya K Das, Kevin Ikeda, Jonathan Thirman, Teresa Head-Gordon, Martin Head-Gordon
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2-· and Pyridine and Imidazole. The journal of physical chemistry. A 123 (44) (2019)
Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon, Chris-Kriton Skylaris
Mutually polarizable QM/MM model with in situ optimized localized basis functions. The Journal of chemical physics 150 (7) (2019)
Valerie Vaissier Welborn, Teresa Head-Gordon
Electrostatics Generated by a Supramolecular Capsule Stabilizes the Transition State for Carbon-Carbon Reductive Elimination from Gold(III) Complex. The journal of physical chemistry letters 9 (14) (2018)
Luis Ruiz Pestana, Natalie Minnetian, Laura Nielsen Lammers, Teresa Head-Gordon
Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures. Chemical science 9 (6) (2018)
Akshaya K Das, Omar N Demerdash, Teresa Head-Gordon
Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule. Journal of chemical theory and computation 14 (12) (2018)
Valerie Vaissier Welborn, Teresa Head-Gordon
Computational Design of Synthetic Enzymes. Chemical reviews 119 (11) (2018)
Luis Ruiz Pestana, Ondrej Marsalek, Thomas E Markland, Teresa Head-Gordon
The Quest for Accurate Liquid Water Properties from First Principles. The journal of physical chemistry letters 9 (17) (2018)
Alexander Esser, Saurabh Belsare, Dominik Marx, Teresa Head-Gordon
Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field. Physical chemistry chemical physics : PCCP 19 (7) (2018)
Karl Schaettle, Luis Ruiz Pestana, Teresa Head-Gordon, Laura Nielsen Lammers
A structural coarse-grained model for clays using simple iterative Boltzmann inversion. The Journal of chemical physics 148 (22) (2018)
Luis Ruiz Pestana, Lisa E Felberg, Teresa Head-Gordon
Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces. ACS nano 12 (1) (2018)
Omar Demerdash, Yuezhi Mao, Tianyi Liu, Martin Head-Gordon, Teresa Head-Gordon
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations. The Journal of chemical physics 147 (16) (2018)
Anna I Krylov, Theresa L Windus, Taylor Barnes, Eliseo Marin-Rimoldi, Jessica A Nash, Benjamin Pritchard, Daniel G A Smith, Doaa Altarawy, Paul Saxe, Cecilia Clementi, T Daniel Crawford, Robert J Harrison, Shantenu Jha, Vijay S Pande, Teresa Head-Gordon
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. The Journal of chemical physics 149 (18) (2018)
Alex Albaugh, Teresa Head-Gordon, Anders M N Niklasson
Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models. Journal of chemical theory and computation 14 (2) (2018)
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon, Martin Head-Gordon
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis. Journal of chemical theory and computation 13 (5) (2017)
Lee-Ping Wang, Keri A McKiernan, Joseph Gomes, Kyle A Beauchamp, Teresa Head-Gordon, Julia E Rice, William C Swope, Todd J Martinez, Vijay S Pande
Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15. The journal of physical chemistry. B 121 (16) (2017)
Alex Albaugh, Anders M N Niklasson, Teresa Head-Gordon
Accurate Classical Polarization Solution with No Self-Consistent Field Iterations. The journal of physical chemistry letters 8 (8) (2017)
Saurabh Belsare, Viren Pattni, Matthias Heyden, Teresa Head-Gordon
Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp Eliminases. The journal of physical chemistry. B 122 (21) (2017)
Asmit Bhowmick, Sudhir C Sharma, Teresa Head-Gordon
The Importance of the Scaffold for de Novo Enzymes: A Case Study with Kemp Eliminase. Journal of the American Chemical Society 139 (16) (2017)
Amber C Carr, Lisa E Felberg, Victoria A Piunova, Julia E Rice, Teresa Head-Gordon, William C Swope
Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study. The journal of physical chemistry. B 121 (13) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Teresa Head-Gordon