List of works - Scott Habershon

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

scientific article published on 01 October 2014

A new diabatization scheme for direct quantum dynamics: Procrustes diabatization

scientific article published on 01 April 2020

Accelerated path-integral simulations using ring-polymer interpolation.

scientific article

Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

scientific article published in 2021

Automatic Proposal of Multistep Reaction Mechanisms using a Graph-Driven Search

scientific article published on 05 April 2019

Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action?

scientific article published on 01 July 2019

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

scientific article published in August 2008

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

scientific article published in January 2008

Competing quantum effects in the dynamics of a flexible water model

scientific article

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations

scientific article published in March 2010

Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes

scientific article published on 26 October 2020

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces

scientific article published on 18 July 2017

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression

scientific article published on 28 January 2019

Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression.

scientific article published in November 2016

Emerging opportunities and future directions: general discussion

scientific article published on 01 December 2019

Free energy calculations for a flexible water model

scientific article published on 01 September 2011

Harmonic-phase path-integral approximation of thermal quantum correlation functions

scientific article published on 01 March 2018

Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery

scientific article published on 18 March 2021

Improved on-the-Fly MCTDH Simulations with Many-Body-Potential Tensor Decomposition and Projection Diabatization

scientific article published on 02 January 2019

Linear dependence and energy conservation in Gaussian wavepacket basis sets ⬇️

scientific article published on January 7, 2012

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

scientific article published on 01 April 2018

NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase

scientific article published in 2022

Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.

scientific article published on September 2013

Photosynthetic pigment-protein complexes as highly connected networks: implications for robust energy transport.

scientific article published on 31 May 2017

Program Synthesis of Sparse Algorithms for Wave Function and Energy Prediction in Grid-Based Quantum Simulations

scientific article published on 16 March 2022

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets

scientific article published on 31 May 2017

Quantum coherence in complex environments: general discussion

scientific article published on 01 December 2019

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

scientific article published in May 2008

Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics

scientific article published in November 2007

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

scientific article published on 07 January 2013

Robustness, efficiency, and optimality in the Fenna-Matthews-Olson photosynthetic pigment-protein complex

scientific article published on September 2015

Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

scientific article published in September 2015

Simple position and orientation preconditioning scheme for minimum energy path calculations

scientific article published on 22 February 2021

Simulating thermal motion in crystalline phase-I ammonia

scientific article published in April 2010

The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice

scientific article published on 01 October 2019

Thermodynamic integration from classical to quantum mechanics

scientific article published on 01 December 2011

Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics ⬇️

scientific article published on February 7, 2012

Ultrafast Transient Absorption Spectroscopy of the Sunscreen Constituent Ethylhexyl Triazone.

scientific article published on 24 April 2017

Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water

scientific article published in December 2009

Zero-point energy and tunnelling: general discussion

scientific article published on 01 December 2019

Zero-point energy effects in anion solvation shells

scientific article published on 01 May 2014

List of works by Scott Habershon

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

A new diabatization scheme for direct quantum dynamics: Procrustes diabatization

Accelerated path-integral simulations using ring-polymer interpolation.

Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

Automatic Proposal of Multistep Reaction Mechanisms using a Graph-Driven Search

Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action?

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

Competing quantum effects in the dynamics of a flexible water model

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations

Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression

Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression.

Emerging opportunities and future directions: general discussion

Free energy calculations for a flexible water model

Harmonic-phase path-integral approximation of thermal quantum correlation functions

Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery

Improved on-the-Fly MCTDH Simulations with Many-Body-Potential Tensor Decomposition and Projection Diabatization

Linear dependence and energy conservation in Gaussian wavepacket basis sets ⬇️

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase

Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.

Photosynthetic pigment-protein complexes as highly connected networks: implications for robust energy transport.

Program Synthesis of Sparse Algorithms for Wave Function and Energy Prediction in Grid-Based Quantum Simulations

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets

Quantum coherence in complex environments: general discussion

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

Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics

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

Robustness, efficiency, and optimality in the Fenna-Matthews-Olson photosynthetic pigment-protein complex

Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

Simple position and orientation preconditioning scheme for minimum energy path calculations

Simulating thermal motion in crystalline phase-I ammonia

The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice

Thermodynamic integration from classical to quantum mechanics

Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics ⬇️

Ultrafast Transient Absorption Spectroscopy of the Sunscreen Constituent Ethylhexyl Triazone.

Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water

Zero-point energy and tunnelling: general discussion

Zero-point energy effects in anion solvation shells