T. Markland

发表

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions.

M. Ceriotti, Lu Wang, T. Markland, 2020, Physical chemistry chemical physics : PCCP.

Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water.

C. Isborn, T. Zuehlsdorff, Joel M Milanese, 2018, The Journal of chemical physics.

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls.

S. Boxer, Yuezhi Mao, S. Fried, 2022, The journal of physical chemistry. B.

Electrostatic Control of Regioselectivity in Au(I)-Catalyzed Hydroarylation.

M. Kanan, William C Pfalzgraff, T. Markland, 2017, Journal of the American Chemical Society.

A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site

S. Boxer, Yuezhi Mao, Chu Zheng, 2022, Nature Chemistry.

Optically Induced Anisotropy in Time-Resolved Scattering: Imaging Molecular-Scale Structure and Dynamics in Disordered Media with Experiment and Theory.

T. Morawietz, Kenneth A Jung, K. Gaffney, 2022, Physical review letters.

The Quest for Accurate Liquid Water Properties from First Principles.

T. Head-Gordon, O. Marsalek, Luis Ruiz Pestana, 2018, The journal of physical chemistry letters.

Multiple time step integrators in ab initio molecular dynamics.

T. Martínez, Nathan Luehr, T. Markland, 2013, The Journal of chemical physics.

Reduced density matrix hybrid approach: application to electronic energy transfer.

Timothy C. Berkelbach, D. Reichman, T. Markland, 2011, The Journal of chemical physics.

Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations

Siqin Cao, T. Sayer, Andrés Montoya-Castillo, 2022, bioRxiv.

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Benjamin P. Pritchard, David L. Dotson, John E. Herr, 2022, Scientific Data.

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds.

Mark A. Boyer, O. Marsalek, Josef Heindel, 2019, Journal of Physical Chemistry Letters.

IN THE BEGINNING I was born in Hamlet , North Carolina , on December 5 , 1939 , the only child of Caleb Henry

Y. Levin, D. Manolopoulos, J. Küpper, 2013 .

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.

Thomas E. Markland, A. Michaelides, M. A. Morales, 2016, Chemical reviews.

Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.

Thomas F. Miller, Thomas E. Markland, D. Manolopoulos, 2013, Annual review of physical chemistry.

Competing quantum effects in the dynamics of a flexible water model.

Thomas E. Markland, Thomas E Markland, David E Manolopoulos, 2009, The Journal of chemical physics.

An efficient ring polymer contraction scheme for imaginary time path integral simulations.

D. Manolopoulos, Thomas E. Markland, David E. Manolopoulos, 2008, The Journal of chemical physics.

On the advantages of exploiting memory in Markov state models for biomolecular dynamics.

Xuhui Huang, Thomas E Markland, Andrés Montoya-Castillo, 2020, The Journal of chemical physics.

Quantum fluctuations can promote or inhibit glass formation

David R. Reichman, Joseph A Morrone, Kunimasa Miyazaki, 2010, 1011.0015.

Interface-limited growth of heterogeneously nucleated ice in supercooled water.

B. Berne, R. A. Nistor, T. Markland, 2013, The journal of physical chemistry. B.

Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches.

Christine M Isborn, Thomas E Markland, Andrés Montoya-Castillo, 2019, The Journal of chemical physics.

Nuclear quantum effects enter the mainstream

Michele Ceriotti, Thomas E. Markland, M. Ceriotti, 2018, 1803.01037.

Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics

Thomas E. Markland, Thomas E Markland, Anita Zeidler, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances.

Michele Ceriotti, Joseph A Morrone, Thomas E. Markland, 2010, The Journal of chemical physics.

Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

Lu Wang, Thomas E Markland, S. Boxer, 2014, Proceedings of the National Academy of Sciences.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

Thomas E. Markland, O. Marsalek, T. Markland, 2015, The Journal of chemical physics.

Unraveling quantum mechanical effects in water using isotopic fractionation

Thomas E. Markland, B. Berne, B. J. Berne, 2012, Proceedings of the National Academy of Sciences.

Theory and simulations of quantum glass forming liquids.

Joseph A Morrone, Joseph A. Morrone, B. Berne, 2011, The Journal of chemical physics.

Growing point-to-set length scale correlates with growing relaxation times in model supercooled liquids.

Thomas E Markland, Glen M Hocky, Glen M. Hocky, 2012, Physical review letters.

Efficient stochastic thermostatting of path integral molecular dynamics.

Michele Parrinello, Michele Ceriotti, Thomas E Markland, 2010, The Journal of chemical physics.

On the exact continuous mapping of fermions

Andrés Montoya-Castillo, T. Markland, 2018, Scientific Reports.

Machine learning potentials from transfer learning of periodic correlated electronic structure methods: Application to liquid water with AFQMC, CCSD, and CCSD(T)

Timothy C. Berkelbach, Joonho Lee, D. Reichman, 2022, 2211.16619.

Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals.

Yuezhi Mao, Andrés Montoya-Castillo, T. Markland, 2019, The Journal of chemical physics.

Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics.

Aaron Kelly, Thomas E Markland, Aaron Kelly, 2013, The Journal of chemical physics.

Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics.

Aaron Kelly, Thomas E Markland, Andrés Montoya-Castillo, 2019, The Journal of chemical physics.

Generalized quantum master equations in and out of equilibrium: When can one win?

Lu Wang, Aaron Kelly, Thomas E Markland, 2016, The Journal of chemical physics.

Nonadiabatic Dynamics in Atomistic Environments: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations.

Thomas E. Markland, William C Pfalzgraff, Aaron Kelly, 2015, The journal of physical chemistry letters.

Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations.

Thomas E. Markland, N. Brackbill, Aaron Kelly, 2015, The Journal of chemical physics.

Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments.

Michael S. Chen, Tim J. Zuehlsdorff, Tobias Morawietz, 2020, The journal of physical chemistry letters.

Heterogeneity in Single-Molecule Observables in the Study of Supercooled Liquids

Thomas F. Miller, Thomas E. Markland, Y. Levin, 2013 .

The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range.

Ondrej Marsalek, Dor Ben-Amotz, Thomas E. Markland, 2017, The journal of physical chemistry letters.

Reduced density matrix hybrid approach: an efficient and accurate method for adiabatic and non-adiabatic quantum dynamics.

Timothy C. Berkelbach, Thomas E Markland, David R Reichman, 2011, The Journal of chemical physics.

Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Ab Initio Molecular Dynamics.

M. Tuckerman, Austin O. Atsango, T. Markland, 2021, The journal of physical chemistry letters.

Elucidating the Proton Transport Pathways in Liquid Imidazole with First-principles Molecular Dynamics.

M. Tuckerman, Austin O. Atsango, Zhuoran Long, 2020, The journal of physical chemistry letters.

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects.

Ondrej Marsalek, Thomas E Markland, O. Marsalek, 2017, The journal of physical chemistry letters.

Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy.

Timothy C. Berkelbach, Joonho Lee, D. Reichman, 2023, Journal of chemical theory and computation.

A refined ring polymer contraction scheme for systems with electrostatic interactions

David E. Manolopoulos, Thomas E. Markland, D. Manolopoulos, 2008 .

Efficient methods and practical guidelines for simulating isotope effects.

Michele Ceriotti, Thomas E. Markland, Thomas E Markland, 2012, The Journal of chemical physics.

Proton Network Flexibility Enables Robustness and Large Electric Fields in the Ketosteroid Isomerase Active Site.

Thomas E Markland, Lu Wang, S. Fried, 2017, The journal of physical chemistry. B.

Simulating Nuclear and Electronic Quantum Effects in Enzymes.

Lu Wang, Christine M. Isborn, Thomas E. Markland, 2022, Methods in enzymology.

Quantum fluctuations and isotope effects in ab initio descriptions of water.

Lu Wang, Michele Ceriotti, Thomas E. Markland, 2014, The Journal of chemical physics.

Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice.

D. Manolopoulos, S. Habershon, T. Markland, 2008, The Journal of chemical physics.

Decoding the spectroscopic features and time scales of aqueous proton defects.

Ondrej Marsalek, Thomas E Markland, O. Marsalek, 2017, The Journal of chemical physics.

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

A. Clark, O. Marsalek, Bala Krishnamoorthy, 2021, Frontiers in Chemistry.

Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations

O. Marsalek, M. Fayer, Chang Yan, 2019, ACS central science.

Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory.

G. Schenter, C. Mundy, Santanu Roy, 2020, The journal of physical chemistry. B.

2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functions.

Kenneth A Jung, T. Markland, 2022, The Journal of chemical physics.

A fast path integral method for polarizable force fields.

Thomas E Markland, David E Manolopoulos, D. Manolopoulos, 2009, The Journal of chemical physics.

Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure.

C. Isborn, T. Zuehlsdorff, Yuezhi Mao, 2023, The journal of physical chemistry letters.

AENET-LAMMPS and AENET-TINKER: Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials.

T. Morawietz, Nongnuch Artrith, H. Mori, 2021, The Journal of chemical physics.

Supporting Information for Tracking Aqueous Proton Transfer by 2D IR Spectroscopy and ab initio Molecular Dynamics Simulations

O. Marsalek, M. Fayer, Chang Yan, 2019 .

Recent Advances in Singlet Fission

Thomas E. Markland, Y. Levin, D. Manolopoulos, 2014 .

Unravelling the influence of quantum proton delocalization on electronic charge transfer through the hydrogen bond

Ondrej Marsalek, Thomas E. Markland, Christoph Schran, 2017, 1703.06243.

Unraveling the dynamics and structure of functionalized self-assembled monolayers on gold using 2D IR spectroscopy and MD simulations

M. Fayer, William C Pfalzgraff, Lu Wang, 2016, Proceedings of the National Academy of Sciences.

Oxygen as a site specific probe of the structure of water and oxide materials.

Thomas E. Markland, A. Zeidler, H. Rauch, 2011, Physical review letters.

Hiding in the Crowd: Spectral Signatures of Overcoordinated Hydrogen Bond Environments.

Dor Ben-Amotz, Thomas E. Markland, T. Morawietz, 2019, The journal of physical chemistry letters.

An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra.

Andrés Montoya-Castillo, Austin O. Atsango, T. Markland, 2022, Journal of Chemical Physics.

Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach.

Kenneth A Jung, J. Kelly, T. Markland, 2023, The Journal of chemical physics.

Path Integral Quantum Mechanics: from the basics to the latest developments

T. Markland, 2022 .

Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations.

T. Morawietz, O. Marsalek, Austin O. Atsango, 2023, The Journal of chemical physics.

Simulating Nuclear and Electronic Quantum Effects in Enzymes.

Li Wang, C. Isborn, T. Markland, 2022, Methods in enzymology.

Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations

O. Marsalek, M. Fayer, Chang Yan, 2019, ACS central science.

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Andrew C. Simmonett, J. Chodera, Ivy Zhang, 2023, ArXiv.

A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics.

Andrés Montoya-Castillo, T. Markland, 2022, The Journal of chemical physics.

Efficient methods and practical guidelines for simulating isotope effects.

M. Ceriotti, T. Markland, 2012, The Journal of chemical physics.

Generalized quantum master equations in and out of equilibrium: When can one win?

Aaron Kelly, Lu Wang, Andrés Montoya-Castillo, 2016, The Journal of chemical physics.

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics

J. Chodera, G. D. Fabritiis, R. Fino, 2022, J. Chem. Inf. Model..

NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Gianni De Fabritiis, Roberto Fino, John D. Chodera, 2022, ArXiv.

Unraveling quantum mechanical effects in water using isotopic fractionation

B. Berne, T. Markland, 2012, Proceedings of the National Academy of Sciences.

Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics.

Aaron Kelly, T. Markland, 2013, The Journal of chemical physics.

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Andrew C. Simmonett, J. Chodera, Ivy Zhang, 2023, ArXiv.

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

Andrew C. Simmonett, J. Chodera, Ivy Zhang, 2023, The journal of physical chemistry. B.

Once upon anion: a tale of photodetachment.

W. C. Lineberger, D. Manolopoulos, Marcel D. Baer, 2013, Annual review of physical chemistry.

Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning

J. Chodera, T. Markland, Peter K. Eastman, 2024, ArXiv.