Thomas F Miller Iii (Thomas F Miller)

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 50

Top Topics

Machine Learning

Electron Transfer

Molecular Dynamics

Top Venues

The Journal of chemical physics

The journal of physical chemistry. B

The journal of physical chemistry. A

Journal of chemical theory and computation

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

Publications

Huanghao Mai, Matthew H Zimmer, Thomas F Miller Iii
Exploring PROTAC Cooperativity with Coarse-Grained Alchemical Methods. The journal of physical chemistry. B 127 (2) (2023)
Huanghao Mai, Matthew H Zimmer, Thomas F Miller Iii
Exploring PROTAC Cooperativity with Coarse-Grained Alchemical Methods. The journal of physical chemistry. B 127 (2) (2023)
Huanghao Mai, Matthew H Zimmer, Thomas F Miller Iii
Exploring PROTAC Cooperativity with Coarse-Grained Alchemical Methods. The journal of physical chemistry. B (2023)
Huanghao Mai, Matthew H Zimmer, Thomas F Miller Iii
Exploring PROTAC Cooperativity with Coarse-Grained Alchemical Methods. The journal of physical chemistry. B 127 (2) (2023)
Huanghao Mai, Matthew H Zimmer, Thomas F Miller Iii
Exploring PROTAC Cooperativity with Coarse-Grained Alchemical Methods. The journal of physical chemistry. B 127 (2) (2023)
Huanghao Mai, Matthew H Zimmer, Thomas F Miller Iii
Exploring PROTAC Cooperativity with Coarse-Grained Alchemical Methods. The journal of physical chemistry. B 127 (2) (2023)
Zhuoran Qiao, Anders S Christensen, Matthew Welborn, Frederick R Manby, Anima Anandkumar, Thomas F Miller Iii
Informing geometric deep learning with electronic interactions to accelerate quantum chemistry. Proceedings of the National Academy of Sciences of the United States of America 119 (31) (2022)
Fenris Lu, Lixue Cheng, Ryan J DiRisio, Jacob M Finney, Mark A Boyer, Pattarapon Moonkaen, Jiace Sun, Sebastian J R Lee, J Emiliano Deustua, Thomas F Miller Iii, Anne B McCoy
Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning. The journal of physical chemistry. A 126 (25) (2022)
Jiace Sun, Lixue Cheng, Thomas F Miller Iii
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning. The Journal of chemical physics 157 (10) (2022)
James J Lawniczak, Xinglong Zhang, Matthew Christianson, Brad Bailey, Sean Bremer, Sarah Barcia, Sukrit Mukhopadhyay, Jerzy Klosin, Thomas F Miller Iii
Solution-Phase Conformational/Vibrational Anharmonicity in Comonomer Incorporation Polyolefin Catalysis. The journal of physical chemistry. A 126 (39) (2022)
Lixue Cheng, Jiace Sun, Thomas F Miller Iii
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space. Journal of chemical theory and computation 18 (8) (2022)
Emily Ma, Paul E Ohno, Jeongmin Kim, Yangdongling Liu, Emilie H Lozier, Thomas F Miller Iii, Hong-Fei Wang, Franz M Geiger
A New Imaginary Term in the Second-Order Nonlinear Susceptibility from Charged Interfaces. The journal of physical chemistry letters 12 (24) (2021)
Shuoyan Xiong, Manar M Shoshani, Xinglong Zhang, Heather A Spinney, Alex J Nett, Briana S Henderson, Thomas F Miller Iii, Theodor Agapie
Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer Insertion and Chelate Formation. Journal of the American Chemical Society 143 (17) (2021)
Hongyan Jiang, Xuecheng Tao, Marvin Kammler, Feizhi Ding, Alec M Wodtke, Alexander Kandratsenka, Thomas F Miller Iii, Oliver Bünermann
Small Nuclear Quantum Effects in Scattering of H and D from Graphene. The journal of physical chemistry letters 12 (7) (2021)
Bo Li, Xinglong Zhang, Julia M Stauber, Thomas F Miller Iii, Alexander M Spokoyny
Electronic Structure of Superoxidized Radical Cationic Dodecaborate-Based Clusters. The journal of physical chemistry. A 125 (28) (2021)
Anders S Christensen, Sai Krishna Sirumalla, Zhuoran Qiao, Michael B O'Connor, Daniel G A Smith, Feizhi Ding, Peter J Bygrave, Animashree Anandkumar, Matthew Welborn, Frederick R Manby, Thomas F Miller Iii
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy. The Journal of chemical physics 155 (20) (2021)
Tamara Husch, Jiace Sun, Lixue Cheng, Sebastian J R Lee, Thomas F Miller Iii
Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states. The Journal of chemical physics 154 (6) (2021)
Sebastian J R Lee, Tamara Husch, Feizhi Ding, Thomas F Miller Iii
Analytical gradients for molecular-orbital-based machine learning. The Journal of chemical physics 154 (12) (2021)
Andrew L Ferguson, Johannes Hachmann, Thomas F Miller Iii, Jim Pfaendtner
The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry. The journal of physical chemistry. B 124 (44) (2021)
Felix Nicolaus, Ane Metola, Daphne Mermans, Amanda Liljenström, Ajda Krč, Salmo Mohammed Abdullahi, Matthew Zimmer, Thomas F Miller Iii, Gunnar von Heijne
Residue-by-residue analysis of cotranslational membrane protein integration in vivo. eLife 10 (2021)
Andrew L Ferguson, Johannes Hachmann, Thomas F Miller Iii, Jim Pfaendtner
The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry. The journal of physical chemistry. A 124 (44) (2021)
Michiel J M Niesen, Matthew H Zimmer, Thomas F Miller Iii
Dynamics of Co-translational Membrane Protein Integration and Translocation via the Sec Translocon. Journal of the American Chemical Society 142 (12) (2020)
Griffin Mead, Haw-Wei Lin, Ioan-Bogdan Magdău, Thomas F Miller Iii, Geoffrey A Blake
Sum-Frequency Signals in 2D-Terahertz-Terahertz-Raman Spectroscopy. The journal of physical chemistry. B 124 (40) (2020)
Leanne D Chen, James J Lawniczak, Feizhi Ding, Peter J Bygrave, Saleh Riahi, Frederick R Manby, Sukrit Mukhopadhyay, Thomas F Miller Iii
Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis. Journal of chemical theory and computation 16 (7) (2020)
Alon Chapovetsky, Jeffrey J Liu, Matthew Welborn, John M Luna, Thomas Do, Ralf Haiges, Thomas F Miller Iii, Smaranda C Marinescu
Electronically Modified Cobalt Aminopyridine Complexes Reveal an Orthogonal Axis for Catalytic Optimization for CO2 Reduction. Inorganic chemistry 59 (18) (2020)
Julia M Stauber, Josef Schwan, Xinglong Zhang, Jonathan C Axtell, Dahee Jung, Brendon J McNicholas, Paul H Oyala, Andrew J Martinolich, Jay R Winkler, Kimberly A See, Thomas F Miller Iii, Harry B Gray, Alexander M Spokoyny
A Super-Oxidized Radical Cationic Icosahedral Boron Cluster. Journal of the American Chemical Society 142 (30) (2020)
Victoria K Davis, Christopher M Bates, Kaoru Omichi, Brett M Savoie, Nebojša Momčilović, Qingmin Xu, William J Wolf, Michael A Webb, Keith J Billings, Nam Hawn Chou, Selim Alayoglu, Ryan K McKenney, Isabelle M Darolles, Nanditha G Nair, Adrian Hightower, Daniel J Rosenberg, Musahid Ahmed, Christopher J Brooks, Thomas F Miller Iii, Robert H Grubbs, Simon C Jones
Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells. Science (New York, N.Y.) 362 (6419) (2019)
Xuecheng Tao, Philip Shushkov, Thomas F Miller Iii
Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping. The journal of physical chemistry. A 123 (13) (2019)
Yunxi Yao, Philip Shushkov, Thomas F Miller Iii, Konstantinos P Giapis
Publisher Correction: Direct dioxygen evolution in collisions of carbon dioxide with surfaces. Nature communications 10 (1) (2019)
Lixue Cheng, Matthew Welborn, Anders S Christensen, Thomas F Miller Iii
A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules. The Journal of chemical physics 150 (13) (2019)
Roman Korol, Nawaf Bou-Rabee, Thomas F Miller Iii
Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics. The Journal of chemical physics 151 (12) (2019)
Mavis D Boamah, Emilie H Lozier, Jeongmin Kim, Paul E Ohno, Catherine E Walker, Thomas F Miller Iii, Franz M Geiger
Energy conversion via metal nanolayers. Proceedings of the National Academy of Sciences of the United States of America 116 (33) (2019)
Sebastian J R Lee, Matthew Welborn, Frederick R Manby, Thomas F Miller Iii
Projection-Based Wavefunction-in-DFT Embedding. Accounts of chemical research 52 (5) (2019)
Hongyan Jiang, Marvin Kammler, Feizhi Ding, Yvonne Dorenkamp, Frederick R Manby, Alec M Wodtke, Thomas F Miller Iii, Alexander Kandratsenka, Oliver Bünermann
Imaging covalent bond formation by H atom scattering from graphene. Science (New York, N.Y.) 364 (6438) (2019)
Ioan B Magdău, Griffin J Mead, Geoffrey A Blake, Thomas F Miller Iii
Interpretation of the THz-THz-Raman Spectrum of Bromoform. The journal of physical chemistry. A 123 (33) (2019)
Jorge L Rosa-Raíces, Bin Zhang, Thomas F Miller Iii
Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals. The Journal of chemical physics 151 (16) (2019)
Philip Shushkov, Thomas F Miller Iii
Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature. The Journal of chemical physics 151 (13) (2019)
Yunxi Yao, Philip Shushkov, Thomas F Miller Iii, Konstantinos P Giapis
Direct dioxygen evolution in collisions of carbon dioxide with surfaces. Nature communications 10 (1) (2019)
Lixue Cheng, Nikola B Kovachki, Matthew Welborn, Thomas F Miller Iii
Regression Clustering for Improved Accuracy and Training Costs with Molecular-Orbital-Based Machine Learning. Journal of chemical theory and computation 15 (12) (2019)
Matthew Welborn, Lixue Cheng, Thomas F Miller Iii
Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis. Journal of chemical theory and computation 14 (9) (2018)
Matthew Welborn, Frederick R Manby, Thomas F Miller Iii
Even-handed subsystem selection in projection-based embedding. The Journal of chemical physics 149 (14) (2018)
Michael A Webb, Umi Yamamoto, Brett M Savoie, Zhen-Gang Wang, Thomas F Miller Iii
Globally Suppressed Dynamics in Ion-Doped Polymers. ACS macro letters 7 (6) (2018)
Xuecheng Tao, Philip Shushkov, Thomas F Miller Iii
Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics. The Journal of chemical physics 148 (10) (2018)
Robert C R Pennifold, Simon J Bennie, Thomas F Miller Iii, Frederick R Manby
Correcting density-driven errors in projection-based embedding. The Journal of chemical physics 146 (8) (2018)
Joshua S Kretchmer, Nicholas Boekelheide, Jeffrey J Warren, Jay R Winkler, Harry B Gray, Thomas F Miller Iii
Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein. Proceedings of the National Academy of Sciences of the United States of America 115 (24) (2018)
Michiel J M Niesen, Stephen S Marshall, Thomas F Miller Iii, William M Clemons
Improving membrane protein expression by optimizing integration efficiency. The Journal of biological chemistry 292 (47) (2017)
Brett M Savoie, Michael A Webb, Thomas F Miller Iii
Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes. The journal of physical chemistry letters 8 (3) (2017)
Feizhi Ding, Takashi Tsuchiya, Frederick R Manby, Thomas F Miller Iii
Linear-Response Time-Dependent Embedded Mean-Field Theory. Journal of chemical theory and computation 13 (9) (2017)
Feizhi Ding, Frederick R Manby, Thomas F Miller Iii
Embedded Mean-Field Theory with Block-Orthogonalized Partitioning. Journal of chemical theory and computation 13 (4) (2017)
Ian A Finneran, Ralph Welsch, Marco A Allodi, Thomas F Miller Iii, Geoffrey A Blake
2D THz-THz-Raman Photon-Echo Spectroscopy of Molecular Vibrations in Liquid Bromoform. The journal of physical chemistry letters 8 (18) (2017)