Kristina M Herman

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 12

Top Topics

Molecular Dynamics Simulations

Systematic Review

Top Venues

Physical chemistry chemical physics : PCCP

Journal of chemical information and modeling

The journal of physical chemistry letters

The Journal of chemical physics

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

Publications

Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Kristina M Herman, Edoardo Apra, Sotiris S Xantheas
A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods. Physical chemistry chemical physics : PCCP (2023)
Kristina M Herman, Edoardo Apra, Sotiris S Xantheas
A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods. Physical chemistry chemical physics : PCCP 25 (6) (2023)
Kristina M Herman, Sotiris S Xantheas
An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2-25. Physical chemistry chemical physics : PCCP (2023)
Kristina M Herman, Sotiris S Xantheas
An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2-25. Physical chemistry chemical physics : PCCP 25 (10) (2023)
Kristina M Herman, Sotiris S Xantheas
A Formulation of the Many-Body Expansion (MBE) for Periodic Systems: Application to Several Ice Phases. The journal of physical chemistry letters (2023)
Kristina M Herman, Sotiris S Xantheas
A Formulation of the Many-Body Expansion (MBE) for Periodic Systems: Application to Several Ice Phases. The journal of physical chemistry letters 14 (4) (2023)
Kristina M Herman, Anthony J Stone, Sotiris S Xantheas
Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model. Journal of chemical theory and computation (2023)
Kristina M Herman, Anthony J Stone, Sotiris S Xantheas
Publisher's Note: "A classical model for three-body interactions in aqueous ionic systems" [J. Chem. Phys. 157, 024101 (2022)]. The Journal of chemical physics 157 (12) (2022)