:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Li, Huiyu, Ma, Ao
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2412.04400
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Reaction Coordinates are Optimal Channels of Energy Flow
by: Ma, Ao, et al.
Published: (2024)

Dynamical Decoherence and Memory Effects in Green Fluorescent Proteins by Dielectric Relaxation
by: Burgess, Adam, et al.
Published: (2022)

Partial Information Decomposition of Electronic Observables Along a Reaction Coordinate
by: Han, Kyunghoon, et al.
Published: (2026)

Generating Cyclic Conformers with Flow Matching in Cremer-Pople Coordinates
by: Schaufelberger, Luca, et al.
Published: (2026)

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

Resonant Coupling Between Electromagnetic Waves and Protein Conformational Dynamics Revealed by Molecular Dynamics Simulations
by: Chen, Jiafei, et al.
Published: (2026)

Conformal Coordinates for Molecular Geometry: from 3D to 5D
by: Camargo, Jesus, et al.
Published: (2024)

Local Pseudopotential Unlocks the True Potential of Neural Network-based Quantum Monte Carlo
by: Fu, Weizhong, et al.
Published: (2025)

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

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

Quantum-Accurate Conformational Stabilities and Vibrational Dynamics in Molecules and Proteins with Machine-Learned Force Fields
by: Suárez-Dou, Sergio, et al.
Published: (2026)

Quantification of Nuclear Coordinate Activation on Polaritonic Potential Energy Surfaces
by: Alam, Shahzad, et al.
Published: (2025)

Gradual Optimization Learning for Conformational Energy Minimization
by: Tsypin, Artem, et al.
Published: (2023)

Excitation-Energy Transfer and Vibronic Relaxation through Light-Harvesting Dendrimer Building Blocks: a Nonadiabatic Perspective
by: Galiana, Joachim, et al.
Published: (2024)

The Impact of Hydration Shell Inclusion and Chain Exclusion in the Efficacy of Reaction Coordinates for Homogeneous and Heterogeneous Ice Nucleation
by: Sinaeian, Kimia, et al.
Published: (2025)

Thermodynamically Optimized Machine-learned Reaction Coordinates for Hydrophobic Ligand Dissociation
by: Beyerle, Eric, et al.
Published: (2023)

Molecular Similarity in Machine Learning of Energies in Chemical Reaction Networks
by: Gugler, Stefan, et al.
Published: (2025)

Electrochemistry-Enhanced Dynamic Paths Sampling Unveiling Nuclear Quantum Effects in Electrocatalysis
by: Fu, Li, et al.
Published: (2025)

Hierarchical Framework for Retrosynthesis Prediction with Enhanced Reaction Center Localization
by: Yun, Seongeun, et al.
Published: (2024)

Prominent Signatures of Energy Transfer in Action-Detected Spectra of a Cyanobacterial Photosynthetic Protein
by: Ghosh, Sayan, et al.
Published: (2026)

Conformally-coated Nickel-Carbon Nitride on Structured Pyrolytic Carbon Electrodes for Enhanced Hydrogen Evolution
by: Palakkool, Nadira Meethale, et al.
Published: (2025)

Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation
by: Zhu, Yifei, et al.
Published: (2025)

Revisiting Sampling Strategies for Molecular Generation
by: Ni, Yuyan, et al.
Published: (2025)

Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
by: Xie, Yu, et al.
Published: (2026)

OH$^-$-Enhanced Alkaline Hydrogen Evolution Reaction at the Au(111) Electrode
by: Zhen, Er-Fei, et al.
Published: (2025)

Breaking the Timescale Barrier: Generative Discovery of Conformational Free-Energy Landscapes and Transition Pathways
by: Tang, Chenyu, et al.
Published: (2025)

Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling
by: Bumann, Sonja, et al.
Published: (2025)

Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method
by: Gallicchio, Emilio
Published: (2024)

Ultrafast Relaxation Dynamics of Inner-Shell Vacancies in Hydrated Pyrrole
by: Wang, Kedong, et al.
Published: (2025)

Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
by: Lal, Ashique, et al.
Published: (2026)

Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
by: Pultar, Felix, et al.
Published: (2024)

FlowBack-Adjoint: Physics-Aware and Energy-Guided Conditional Flow-Matching for All-Atom Protein Backmapping
by: Berlaga, Alex, et al.
Published: (2025)

Pulse Sequences to Observe NMR Coupled Relaxation in AXn Spin Systems
by: Brown, Russell A.
Published: (2023)

Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques
by: Gökdemir, Tuğçe, et al.
Published: (2024)

Unraveling the Mechanism of Tip-Enhanced Molecular Energy Transfer
by: Coane, Colin, et al.
Published: (2023)

Nano-Scale Manipulation of Single-Molecule Conformational Transition Through Vibrational Excitation
by: Quan, Weike, et al.
Published: (2024)

Relaxation processes of densified silica glass
by: Cornet, Antoine, et al.
Published: (2024)

Nonparametric Reaction Coordinate Optimization with Histories: A Framework for Rare Event Dynamics
by: Banushkina, Polina V., et al.
Published: (2025)

Eliminating Delocalization Error through Localized Orbital Scaling Correction with Orbital Relaxation from Linear Response
by: Fan, Yichen, et al.
Published: (2026)

Reaction-Level Consistency within the Variational Quantum Eigensolver: Homodesmotic Ring Strain Energies of Cyclic Hydrocarbons
by: Roy, L., et al.
Published: (2026)