Miller, Thomas F.

Conference Item from CaltechAUTHORS

• Xiong, Shuoyan and Shoshani, Manar M., et el. (2022) Mechanistic studies of P,O-chelated nickel complexes targeting functional polyolefin synthesis
• Geiger, Franz and Miller, Thomas F., et el. (2019) Energy conversion using inorganic nanolayers made from a single element
• Geiger, Franz and Miller, Thomas F. (2019) Energy transduction via metal nanofilms
• Geiger, Franz and Miller, Thomas F., et el. (2019) Nanolayers from earth-abundant elements for renewable energy applications
• Lee, Sebastian James Rice and Ding, Feizhi, et el. (2019) Analytical nuclear gradients for projection-based wavefunction-in-DFT embedding
• Miller, Thomas F. (2019) DFT-based embedding theories: Wavefunction-embedding, dynamics, excited states, and applications
• Miller, Thomas F. (2019) Electron transfer in the solid-electrolyte interphase
• Welborn, Matthew and Manby, Frederick R., et el. (2019) Balancing the description of subsystems in wavefunction-in-DFT and DFT-in-lower embedding
• Welborn, Matthew and Cheng, Lixue, et el. (2019) Transferability in machine-learning for electronic structure via the molecular orbital basis
• Miller, Thomas F. (2018) DFT-based embedding theories: Wavefunction-embedding, dynamics, excited states, and applications
• Miller, Thomas (2018) Including nuclear quantum effects in mixed-quantum classical non-adiabatic dynamics
• Miller, Thomas (2018) Understanding and improving membrane protein expression in cells
• Welborn, Matthew and Miller, Thomas F. (2018) Even-handed active space selection in projection-based wavefunction-in-DFT embedding
• Niesen, Michiel J. M. and Miller, Thomas (2018) Forces on nascent polypeptides during membrane insertion and translocation via the Sec translocon
• Ding, Feizhi and Manby, Frederick, et el. (2018) Embedded mean-field theory for high-efficiency electronic structure
• Kretchmer, Joshua and Miller, Thomas (2017) Direct simulation of non-adiabatic dynamics in large-scale enzymatic systems
• Niesen, Michiel J. M. and Marshall, Stephen S., et el. (2016) Sequence-level prediction and control of the production of a membrane protein
• Wang, Connie and Miller, Thomas (2016) Modeling of lithium deposition and dissolution during battery cycling
• Webb, Michael and Savoie, Brett, et el. (2016) Chemically specific dynamic bond percolation model for computational screening of polymer electrolytes
• Welsch, Ralph and Althorpe, Stuart, et el. (2016) Non-equilibrium ring-polymer molecular dynamics
• Webb, Michael A. and Savoie, Brett M., et el. (2016) Systematic computational and experimental investigation of lithium-ion transport mechanisms in polymer electrolytes
• Van Lehn, Reid and Zhang, Bin, et el. (2016) Determinants of membrane protein integration mediated by the Sec translocon
• Savoie, Brett M. and Miller, Thomas F. (2016) Scalable models of ion transport for electrolyte materials discovery
• Webb, Michael and Miller, Thomas (2016) Path-integral methods for clumped and position-specific isotope studies
• Webb, Michael A. and Savoie, Brett M., et el. (2015) Design of next-generation polymer electrolytes: A site network model for ion transport from mechanistic insight
• Lee, Joonho and Miyamoto, Kaito, et el. (2015) Embedded mean-field theory: Toward a large-scale ab-initio molecular dynamics
• Miller, Thomas F. (2015) New approaches to simulating biological and molecular catalysts
• Savoie, Brett M. and Miller, Thomas F. (2015) Loosening the grip of polymer electrolytes: How the asymmetry of ion diffusion in conventional polyethers reveals a new design paradigm
• Miller, Thomas F. (2014) Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
• Miller, Thomas F. (2014) Multi-scale simulation of electrode interfaces
• Huo, Pengfei and Uyeda, Christopher, et el. (2014) Intra-molecular proton transfer and hydrogen evolution mechanism in cobalt catalysts
• Goodpaster, Jason D. and Barnes, Taylor A., et el. (2014) Accurate and robust wavefunction embedding methodologies
• Miller, Thomas F. (2013) Exactly embedded density functional theory for modeling chemical reactions
• Miller, Thomas F. (2013) Quantum dynamics from classical trajectories: New approaches to simulating biological and molecular photocatalysts
• Miller, Thomas F. (2013) Modeling the dynamics and regulation of Sec-facilitated protein translocation and membrane integration
• Miller, Thomas F. (2012) Direct simulation of electron transfer and proton-coupled electron transfer dynamics in the condensed-phase