List of works - Thomas E. Markland

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

scientific article published in 2022

A fast path integral method for polarizable force fields

scientific article published on 01 September 2009

A refined ring polymer contraction scheme for systems with electrostatic interactions

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

scientific article published in February 2016

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

scientific article published on 01 October 2019

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

scientific article published in March 2015

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

scientific article

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

scientific article published on 14 February 2019

Competing quantum effects in the dynamics of a flexible water model

scientific article

Decoding the spectroscopic features and time scales of aqueous proton defects

scientific article published on 01 June 2018

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

scientific article published in July 2013

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

scientific article published on 01 June 2019

Efficient methods and practical guidelines for simulating isotope effects ⬇️

scientific article published on January 7, 2013

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

scientific article published on 7 January 2011

Efficient stochastic thermostatting of path integral molecular dynamics

scientific article

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

scientific article published on 22 February 2017

Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer

scientific article published on 01 December 2020

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

scientific article published in May 2016

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

scientific article published in June 2012

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

scientific article published on 27 September 2019

Interface-limited growth of heterogeneously nucleated ice in supercooled water

scientific article published on 14 January 2014

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

scientific article published on 27 June 2012

Multiple time step integrators in ab initio molecular dynamics

scientific article published in February 2014

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

scientific article published on 12 November 2015

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

scientific article published on 6 April 2016

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

scientific article published on 01 July 2020

On the exact continuous mapping of fermions

scientific article published in Scientific Reports

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

scientific article published on 01 August 2019

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

scientific article published on 30 September 2011

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

scientific article

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

scientific article published on 15 March 2017

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

scientific article

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

scientific article published in May 2008

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

scientific article published in September 2014

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

scientific article published on 16 January 2020

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

scientific article published in January 2012

Reduced density matrix hybrid approach: application to electronic energy transfer

scientific article published in February 2012

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

scientific article published on 07 January 2013

Simulating Nuclear and Electronic Quantum Effects in Enzymes.

scientific article

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

scientific article published on 2 February 2018

The Quest for Accurate Liquid Water Properties from First Principles

scientific article published on 21 August 2018

Theory and simulations of quantum glass forming liquids

scientific article published on 01 February 2012

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

scientific article published on 01 July 2018

Unraveling quantum mechanical effects in water using isotopic fractionation.

scientific article

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

scientific article published on April 2016

List of works by Thomas E. Markland

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

A fast path integral method for polarizable force fields

A refined ring polymer contraction scheme for systems with electrostatic interactions

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

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

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

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

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

Competing quantum effects in the dynamics of a flexible water model

Decoding the spectroscopic features and time scales of aqueous proton defects

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

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

Efficient methods and practical guidelines for simulating isotope effects ⬇️

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

Efficient stochastic thermostatting of path integral molecular dynamics

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

Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer

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

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

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

Interface-limited growth of heterogeneously nucleated ice in supercooled water

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

Multiple time step integrators in ab initio molecular dynamics

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

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

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

On the exact continuous mapping of fermions

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

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

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

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

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

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

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

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

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

Reduced density matrix hybrid approach: application to electronic energy transfer

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

Simulating Nuclear and Electronic Quantum Effects in Enzymes.

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

The Quest for Accurate Liquid Water Properties from First Principles

Theory and simulations of quantum glass forming liquids

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

Unraveling quantum mechanical effects in water using isotopic fractionation.

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