Scott Habershon (S Habershon)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 31

Top Topics

Molecular Dynamics

Electron Transfer

Network Analysis

Machine Learning

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

The journal of physical chemistry. C, Nanomaterials and interfaces

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Joe Gilkes, Mark T Storr, Reinhard J Maurer, Scott Habershon
Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica.jl. Journal of chemical theory and computation (2024)
Joe Gilkes, Mark T Storr, Reinhard J Maurer, Scott Habershon
Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica.jl. Journal of chemical theory and computation 20 (12) (2024)
Ziad Fakhoury, Gabriele Cesare Sosso, Scott Habershon
Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths. Journal of chemical theory and computation (2024)
Joe Gilkes, Mark T Storr, Reinhard J Maurer, Scott Habershon
Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica.jl. Journal of chemical theory and computation 20 (12) (2024)
Joe Gilkes, Mark T Storr, Reinhard J Maurer, Scott Habershon
Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica.jl. Journal of chemical theory and computation 20 (12) (2024)
Wojciech G Stark, Julia Westermayr, Oscar A Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J Maurer
Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (50) (2023)
James Gardner, Scott Habershon, Reinhard J Maurer
Assessing Mixed Quantum-Classical Molecular Dynamics Methods for Nonadiabatic Dynamics of Molecules on Metal Surfaces. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (31) (2023)
James Gardner, Daniel Corken, Svenja M Janke, Scott Habershon, Reinhard J Maurer
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. The Journal of chemical physics 158 (6) (2023)
Wojciech G Stark, Julia Westermayr, Oscar A Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J Maurer
Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (50) (2023)
James Gardner, Daniel Corken, Svenja M Janke, Scott Habershon, Reinhard J Maurer
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. The Journal of chemical physics 158 (6) (2023)
Ziad Fakhoury, Gabriele Cesare Sosso, Scott Habershon
Generating Protein Folding Trajectories Using Contact-Map-Driven Directed Walks. Journal of chemical information and modeling (2023)
Idil Ismail, Raphael Chantreau Majerus, Scott Habershon
Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities. The journal of physical chemistry. A 126 (40) (2022)
I Ismail, Christopher Robertson, Scott Habershon
Successes and challenges in using machine-learned activation energies in kinetic simulations. The Journal of chemical physics 157 (1) (2022)
Scott Habershon
Program Synthesis of Sparse Algorithms for Wave Function and Energy Prediction in Grid-Based Quantum Simulations. Journal of chemical theory and computation 18 (4) (2022)
Gareth W Richings, Scott Habershon
Predicting Molecular Photochemistry Using Machine-Learning-Enhanced Quantum Dynamics Simulations. Accounts of chemical research 55 (2) (2022)
Christopher Robertson, Scott Habershon
Simple position and orientation preconditioning scheme for minimum energy path calculations. Journal of computational chemistry 42 (11) (2021)
Gareth W Richings, Scott Habershon
Analyzing Grid-Based Direct Quantum Molecular Dynamics Using Non-Linear Dimensionality Reduction. Molecules (Basel, Switzerland) 26 (24) (2021)
Christopher Robertson, Ross Hyland, Andrew J D Lacey, Sebastian Havens, Scott Habershon
Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery. Journal of chemical theory and computation 17 (4) (2021)
Gareth W Richings, Scott Habershon
Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes. The journal of physical chemistry. A 124 (44) (2020)
Samuel J Buxton, David Quigley, Scott Habershon
The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. The Journal of chemical physics 151 (14) (2019)
Iakov Polyak, Gareth W Richings, Scott Habershon, Peter J Knowles
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. The Journal of chemical physics 150 (4) (2019)
Gareth W Richings, Christopher Robertson, Scott Habershon
Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action? Faraday discussions 216 (0) (2019)
Gareth W Richings, Christopher Robertson, Scott Habershon
Improved on-the-Fly MCTDH Simulations with Many-Body-Potential Tensor Decomposition and Projection Diabatization. Journal of chemical theory and computation 15 (2) (2019)
Idil Ismail, Holly B V A Stuttaford-Fowler, Curtis Ochan Ashok, Christopher Robertson, Scott Habershon
Automatic Proposal of Multistep Reaction Mechanisms using a Graph-Driven Search. The journal of physical chemistry. A 123 (15) (2019)
Christopher Robertson, Scott Habershon
Harmonic-phase path-integral approximation of thermal quantum correlation functions. The Journal of chemical physics 148 (10) (2018)
Samuel J Buxton, Scott Habershon
Accelerated path-integral simulations using ring-polymer interpolation. The Journal of chemical physics 147 (22) (2018)
Gareth W Richings, Scott Habershon
MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces. The Journal of chemical physics 148 (13) (2018)
Lewis A Baker, Scott Habershon
Photosynthetic pigment-protein complexes as highly connected networks: implications for robust energy transport. Proceedings. Mathematical, physical, and engineering sciences 473 (2201) (2017)
Maximilian A C Saller, Scott Habershon
Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets. Journal of chemical theory and computation 13 (7) (2017)
Lewis A Baker, Sarah L Clark, Scott Habershon, Vasilios G Stavros
Ultrafast Transient Absorption Spectroscopy of the Sunscreen Constituent Ethylhexyl Triazone. The journal of physical chemistry letters 8 (10) (2017)
Gareth W Richings, Scott Habershon
Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces. Journal of chemical theory and computation 13 (9) (2017)