List of works - Thomas Miller

2D THz-THz-Raman Photon-Echo Spectroscopy of Molecular Vibrations in Liquid Bromoform

scientific article

A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

scientific article published on 01 April 2019

Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space

scientific article published on 20 July 2022

Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics

scientific article published on 01 September 2019

Correcting density-driven errors in projection-based embedding

scientific article published in February 2017

Dimension-free path-integral molecular dynamics without preconditioning

scientific article published on 01 March 2020

Direct dioxygen evolution in collisions of carbon dioxide with surfaces

scientific article published on 24 May 2019

Dynamics of Co-translational Membrane Protein Integration and Translocation via the Sec Translocon

scientific article published on 13 March 2020

Electronically Modified Cobalt Aminopyridine Complexes Reveal an Orthogonal Axis for Catalytic Optimization for CO2 Reduction

scientific article published on 31 August 2020

Embedded Mean-Field Theory with Block-Orthogonalized Partitioning

scientific article published on 28 February 2017

Energy conversion via metal nanolayers

scientific article published on 29 July 2019

Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes. ⬇️

scientific article published on 11 January 2017

Even-handed subsystem selection in projection-based embedding

scientific article published on 01 October 2018

Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein.

scientific article published on 29 May 2018

Imaging covalent bond formation by H atom scattering from graphene.

scientific article

Improving membrane protein expression by optimizing integration efficiency.

scientific article published on 16 September 2017

Informing geometric deep learning with electronic interactions to accelerate quantum chemistry

scientific article published in 2022

Interpretation of the THz-THz-Raman Spectrum of Bromoform

scientific article published on 08 August 2019

Linear-Response Time-Dependent Embedded Mean-Field Theory

scientific article published on 7 August 2017

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

scientific article published on 01 March 2020

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

scientific article published on 01 September 2020

Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals

scientific article published on 01 October 2019

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

scientific article published on 01 March 2018

Projection-Based Wavefunction-in-DFT Embedding

scientific article published on 10 April 2019

Publisher Correction: Direct dioxygen evolution in collisions of carbon dioxide with surfaces.

scientific article

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

scientific article published on 01 October 2019

Regression Clustering for Improved Accuracy and Training Costs with Molecular-Orbital-Based Machine Learning

scientific article published on 07 November 2019

Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells

scientific article published in Science

Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping

scientific article published on 21 March 2019

The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry

scientific article published on 01 November 2020

The Molpro quantum chemistry package

scientific article published on 01 April 2020

Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis

scientific article published on 08 August 2018

List of works by Thomas Miller

2D THz-THz-Raman Photon-Echo Spectroscopy of Molecular Vibrations in Liquid Bromoform

A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space

Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics

Correcting density-driven errors in projection-based embedding

Dimension-free path-integral molecular dynamics without preconditioning

Direct dioxygen evolution in collisions of carbon dioxide with surfaces

Dynamics of Co-translational Membrane Protein Integration and Translocation via the Sec Translocon

Electronically Modified Cobalt Aminopyridine Complexes Reveal an Orthogonal Axis for Catalytic Optimization for CO2 Reduction

Embedded Mean-Field Theory with Block-Orthogonalized Partitioning

Energy conversion via metal nanolayers

Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes. ⬇️

Even-handed subsystem selection in projection-based embedding

Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein.

Imaging covalent bond formation by H atom scattering from graphene.

Improving membrane protein expression by optimizing integration efficiency.

Informing geometric deep learning with electronic interactions to accelerate quantum chemistry

Interpretation of the THz-THz-Raman Spectrum of Bromoform

Linear-Response Time-Dependent Embedded Mean-Field Theory

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

Projection-Based Wavefunction-in-DFT Embedding

Publisher Correction: Direct dioxygen evolution in collisions of carbon dioxide with surfaces.

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

Regression Clustering for Improved Accuracy and Training Costs with Molecular-Orbital-Based Machine Learning

Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells

Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping

The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry

The Molpro quantum chemistry package

Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis