Cover Image

Accurate Tunneling Splittings for Ever-Larger Molecules from Transfer-Learned, CCSD(T) Quality Energy Functions

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Käser, Silvan, Richardson, Jeremy O., Meuwly, Markus
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural Networks
by: Käser, Silvan, et al.
Published: (2024)

Towards Large-Scale Condensed Phase Simulations using Machine Learned Energy Functions
by: Boittier, Eric D., et al.
Published: (2025)

Dynamics of Protonated Oxalate from Machine-Learned Simulations and Experiment: Infrared Signatures, Proton Transfer Dynamics and Tunneling Splittings
by: Andreichev, Valerii, et al.
Published: (2025)

Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces
by: Vazquez-Salazar, Luis Itza, et al.
Published: (2024)

End-to-End Photodissociation Dynamics of Energized H$_2$COO
by: Yin, Cangtao, et al.
Published: (2025)

Reaction Dynamics of the H + HeH$^+$ $\rightarrow$ He + H$_2^+$ System
by: Upadhyay, Meenu, et al.
Published: (2025)

High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum Dynamics
by: Andreichev, Valerii, et al.
Published: (2026)

Diffusion and Spectroscopy of H$_2$ in Myoglobin
by: Käser, Jiri, et al.
Published: (2024)

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
by: Boguslawski, Katharina, et al.
Published: (2026)

Machine Learning-Based Enhancements of Empirical Energy Functions: Structure, Dynamics and Spectroscopy of Modified Benzenes
by: Chaton, Kham Lek, et al.
Published: (2024)

Tripeptide-Dynamics from Empirical and Machine-Learned Energy Functions
by: Aydin, Sena, et al.
Published: (2025)

Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate
by: Qu, Chen, et al.
Published: (2026)

Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions
by: Töpfer, Kai, et al.
Published: (2025)

Accurate Helium-Benzene Potential: from CCSD(T) to Gaussian Process Regression
by: Akram, Shahzad, et al.
Published: (2026)

Full-Dimensional Reactive Potential Energy Surfaces for OCS$^+$ $\rightarrow$ CO+S$^+$ Dissociation: Ground and Excited States
by: Yin, Cangtao, et al.
Published: (2026)

CO$_2$ and NO$_2$ Formation on Amorphous Solid Water
by: Upadhyay, Meenu, et al.
Published: (2024)

Full Reaction Pathway Dynamics for Atmospheric Decomposition Reactions: The Photodissociation of H$_2$COO
by: Yin, Cangtao, et al.
Published: (2026)

Accelerating CCSD(T) on Graphical Processing Units (GPUs)
by: Fajen, O. Jonathan, et al.
Published: (2025)

High-Energy Reaction Dynamics of N$_{3}$
by: Wang, JingChun, et al.
Published: (2024)

Energy Relaxation of N$_2$O in Gaseous, Supercritical and Liquid Xenon and SF$_6$
by: Töpfer, Kai, et al.
Published: (2024)

OH-Formation Following Vibrationally Induced Reaction Dynamics of H$_2$COO
by: Song, Kaisheng, et al.
Published: (2024)

Structure and Spectroscopy of Criegee Intermediates in Gas- and Aqueous Environments
by: Yin, Cangtao, et al.
Published: (2025)

Design, Assessment, and Application of Machine Learning Potential Energy Surfaces
by: Andreichev, Valerii, et al.
Published: (2025)

High-Energy Reaction Dynamics of O$_3$
by: Wang, JingChun, et al.
Published: (2025)

Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
by: Ye, Ziyan, et al.
Published: (2025)

Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
by: Wang, JingChun, et al.
Published: (2025)

A State-Space-View of Atom-Diatom Reactions Relevant to Rarefied Gas Flow
by: Vijayakumar, Abhirami, et al.
Published: (2025)

Transition moments for STEOM-CCSD with core triples
by: Simons, Megan, et al.
Published: (2023)

Explicit, Machine-Learned Two-Body Potentials for Molecular Simulations
by: Chaton, Kham Lek, et al.
Published: (2026)

Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations
by: Boittier, Eric, et al.
Published: (2024)

Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
by: Semidalas, Emmanouil, et al.
Published: (2024)

On the applicability of CCSD(T) for dispersion interactions in large conjugated systems
by: Lambie, S., et al.
Published: (2024)

${\it Asparagus}$: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces
by: Töpfer, Kai, et al.
Published: (2024)

Prospects for rank-reduced CCSD(T) in the context of high-accuracy thermochemistry
by: Zhao, Tingting, et al.
Published: (2024)

Efficient, Equivariant Predictions of Distributed Charge Models
by: Boittier, Eric D., et al.
Published: (2026)

SCN as a Local Probe of Protein Structural Dynamics
by: Aydin, Sena, et al.
Published: (2024)

Towards Quantitative Reaction Dynamics of O3
by: Martin-Barrios, Raidel, et al.
Published: (2026)

Nonadiabatic rare events from transition-path sampling of MASH trajectories
by: Ghamari, Danial, et al.
Published: (2026)

Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of $Λ$
by: Spiegel, Maciej, et al.
Published: (2023)

Semiclassical Spin Exchange via Temperature-Dependent Transition States
by: Mukherjee, Debaarjun, et al.
Published: (2025)