S. Habershon

发表

Quantum coherence in complex environments: general discussion.

Maximilian A C Saller, A. Datta, G. Worth, 2019, Faraday discussions.

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.

Emerging opportunities and future directions: general discussion.

Maximilian A C Saller, A. Datta, G. Worth, 2019, Faraday discussions.

Developments in genetic algorithm techniques for structure solution from powder diffraction data

Roy L. Johnston, Kenneth D. M. Harris, Scott Habershon, 2004 .

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.

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

D. Quigley, S. Habershon, Samuel J Buxton, 2019, The Journal of chemical physics.

Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach

Thomas Spura, Thomas D. Kühne, Scott Habershon, 2015 .

Thermodynamic integration from classical to quantum mechanics.

D. Manolopoulos, S. Habershon, 2011, The Journal of chemical physics.

Accelerated path-integral simulations using ring-polymer interpolation.

S. Habershon, Samuel J Buxton, 2017, The Journal of chemical physics.

Traversing Dense Networks of Elementary Chemical Reactions to Predict Minimum‐Energy Reaction Mechanisms

S. Habershon, C. Robertson, Idil Ismail, 2019 .

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics.

Thomas Spura, Scott Habershon, T. Kühne, 2015, Physical review. E.

An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data

K. Harris, R. Johnston, S. Habershon, 2004 .

Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts

G. W. Turner, E. Tedesco, K. Harris, 2002 .

Fundamental Developments in Direct-Space Techniques for Structure Solution from Powder Diffraction Data

G. W. Turner, K. Harris, R. Johnston, 2004 .

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

Gareth W Richings, S. Habershon, G. W. Richings, 2018, Journal of chemical theory and computation.

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

Gareth W Richings, S. Habershon, G. W. Richings, 2019, Faraday discussions.

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

S. Habershon, G. W. Richings, 2017, Journal of chemical theory and computation.

Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach

T. Kühne, S. Habershon, Thomas Spura, 2014, 1402.1233.

Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry

S. Habershon, C. Robertson, 2019, Catalysis Science & Technology.

Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities

S. Habershon, I. Ismail, R. Chantreau Majerus, 2022, The journal of physical chemistry. A.

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression.

Gareth W Richings, P. Knowles, S. Habershon, 2019, The Journal of chemical physics.

UV-light promoted C-H bond activation of benzene and fluorobenzenes by an iridium(i) pincer complex.

S. Habershon, Adrian B. Chaplin, Simone A. Hauser, 2017, Chemical communications.

Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes

K. Harris, R. Johnston, B. Kariuki, 2002 .

Ultrafast Transient Absorption Spectroscopy of the Sunscreen Constituent Ethylhexyl Triazone.

V. Stavros, S. Habershon, Lewis A Baker, 2017, The journal of physical chemistry letters.

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

David E Manolopoulos, Scott Habershon, D. Manolopoulos, 2009, The Journal of chemical physics.

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

David E Manolopoulos, Scott Habershon, D. Manolopoulos, 2008, The Journal of chemical physics.

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

David E Manolopoulos, Scott Habershon, B. Braams, 2007, The Journal of chemical physics.

Experimental and Computational Analysis of Para-Hydroxy Methylcinnamate following Photoexcitation

Gareth W Richings, V. Stavros, S. Habershon, 2021, Molecules.

Ultrafast Photoprotecting Sunscreens in Natural Plants.

Scott Habershon, Florent Allais, Vasilios G Stavros, 2016, The journal of physical chemistry letters.

Zero-point energy effects in anion solvation shells.

S. Habershon, 2014, Physical chemistry chemical physics : PCCP.

Simulating thermal motion in crystalline phase-I ammonia.

C. Morrison, D. Rankin, S. Habershon, 2010, The Journal of chemical physics.

Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data

Roy L. Johnston, Scott Habershon, Kenneth D. M. Harris, 2003, J. Comput. Chem..

Non-adiabatic reactions: general discussion.

T. F. Miller, Timothy J. H. Hele, R. Astumian, 2016, Faraday discussions.

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

Scott Habershon, Gareth W Richings, S. Habershon, 2018, The Journal of chemical physics.

MCTDH onthe-fly : Efficient grid-based quantum dynamics without precomputed potential energy surfaces

S. Habershon, G. W. Richings, 2018 .

Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces.

R. Maurer, S. Habershon, S. Janke, 2022, The Journal of chemical physics.

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

S. Habershon, C. Robertson, Ross Hyland, 2021, Journal of chemical theory and computation.

Solving the Schrödinger equation using program synthesis.

S. Habershon, 2021, The Journal of chemical physics.

Photosynthesis, Pigment–Protein Complexes and Electronic Energy Transport: Simple Models for Complicated Processes

S. Habershon, Lewis A Baker, 2017, Science progress.

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

S. Habershon, 2022, Journal of chemical theory and computation.

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

Wataru Mizukami, David P Tew, Scott Habershon, 2014, The Journal of chemical physics.

Analyzing Grid-Based Direct Quantum Molecular Dynamics Using Non-Linear Dimensionality Reduction

Gareth W Richings, S. Habershon, G. W. Richings, 2021, Molecules.

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

Gareth W Richings, S. Habershon, G. W. Richings, 2020, The journal of physical chemistry. A.

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

Scott Habershon, Maximilian A. C. Saller, Maximilian A C Saller, 2017, Journal of chemical theory and computation.

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

David P Tew, Scott Habershon, Jonathan P Alborzpour, 2016, The Journal of chemical physics.

Basis set generation for quantum dynamics simulations using simple trajectory-based methods.

Scott Habershon, Maximilian A C Saller, S. Habershon, 2015, Journal of chemical theory and computation.

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

Scott Habershon, S. Habershon, 2013, The Journal of chemical physics.

Predicting Molecular Photochemistry Using Machine-Learning-Enhanced Quantum Dynamics Simulations.

Gareth W Richings, S. Habershon, G. W. Richings, 2022, Accounts of chemical research.

A new diabatization scheme for direct quantum dynamics: Procrustes diabatization.

Scott Habershon, Gareth W Richings, S. Habershon, 2020, The Journal of chemical physics.

Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces

Scott Habershon, Gareth W Richings, S. Habershon, 2017 .

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

S. Habershon, C. Robertson, 2018, The Journal of chemical physics.

Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum

R. J. Brown, S. Habershon, Ali Alavi *, 2004 .

Generating Protein Folding Trajectories Using Contact-Map-Driven Directed Walks

G. Sosso, S. Habershon, Ziad Fakhoury, 2023, J. Chem. Inf. Model..

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.

Importance of equivariant features in machine-learning interatomic potentials for reactive chemistry at metal surfaces

R. Maurer, J. Westermayr, S. Habershon, 2023, 2305.10873.

Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data

Roy L. Johnston, Scott Habershon, Kenneth D. M. Harris, 2002 .

Determining molecular structures and conformations directly from electron diffraction using a genetic algorithm.

Scott Habershon, A. Zewail, S. Habershon, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

S. Habershon, C. Robertson, R. Chantreau Majerus, 2021, The Journal of chemical physics.

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

J. Bowman, S. Habershon, Xinchuan Huang, 2008 .

Powder diffraction indexing as a pattern recognition problem: A new approach for unit cell determination based on an artificial neural network

K. Harris, R. Johnston, S. Habershon, 2004 .

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

Scott Habershon, S. Habershon, 2015, The Journal of chemical physics.

Spectroscopic signatures of quantum effects: general discussion.

A. Datta, G. Worth, A. Troisi, 2019, Faraday discussions.

Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling.

Scott Habershon, S. Habershon, 2016, Journal of chemical theory and computation.

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

R. Maurer, J. Westermayr, S. Habershon, 2022, The Journal of chemical physics.

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

S. Habershon, Lewis A Baker, L. A. Baker, 2017, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.

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

Scott Habershon, S. Habershon, Lewis A Baker, 2015, The Journal of chemical physics.

Definition of a `guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data

Roy L. Johnston, Kenneth D. M. Harris, Giles W. Turner, 2000 .

Advantages of a redefinition of variable-space in direct-space structure solution from powder x-ray diffraction data.

K. Harris, R. Johnston, Zhongfu Zhou, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

Linear dependence and energy conservation in Gaussian wavepacket basis sets.

Scott Habershon, S. Habershon, 2012, The Journal of chemical physics.

Assessing Mixed Quantum-Classical Molecular Dynamics Methods for Nonadiabatic Dynamics of Molecules on Metal Surfaces

R. Maurer, S. Habershon, James Gardner, 2023, The Journal of Physical Chemistry C.

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

Scott Habershon, Idil Ismail, Holly B. V. A. Stuttaford-Fowler, 2019, The journal of physical chemistry. A.

Successes and challenges in using machine-learned activation energies in kinetic simulations.

S. Habershon, C. Robertson, I. Ismail, 2022, The Journal of chemical physics.

Simple position and orientation preconditioning scheme for minimum energy path calculations

Scott Habershon, Christopher Robertson, S. Habershon, 2021, J. Comput. Chem..

Assessing Mixed Quantum-Classical Molecular Dynamics Methods for Nonadiabatic Dynamics of Molecules on Metal Surfaces

R. Maurer, S. Habershon, James Gardner, 2023, The journal of physical chemistry. C, Nanomaterials and interfaces.

Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities

R. Maurer, S. Habershon, O. A. Douglas-Gallardo, 2023, The journal of physical chemistry. C, Nanomaterials and interfaces.

Machine learning interatomic potentials for gas-surface dynamics based on iterative refinement and error control of dynamic reaction probabilities

S. Habershon, O. A. Douglas-Gallardo, James Gardner, 2023 .

Free energy calculations for a flexible water model.

D. Manolopoulos, S. Habershon, 2011, Physical chemistry chemical physics : PCCP.

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

C. Morrison, D. Rankin, S. Habershon, 2010, Journal of Chemical Physics.