Kinetics of Barrier Crossing Events from Temperature Accelerated Sliced Sampling Simulations
Fuente:
arXiv
Saved in:
| Main Authors: | Saurav, Sameer, Das, Debjit, Javed, Ramsha, Nair, Nisanth N. |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
by: Kar, Ritama, et al.
Published: (2023)
by: Kar, Ritama, et al.
Published: (2023)
Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations
by: Vervust, Wouter, et al.
Published: (2026)
by: Vervust, Wouter, et al.
Published: (2026)
Approximating First Hitting Point Distribution in Milestoning for Rare Event Kinetics
by: Wang, Ru, et al.
Published: (2023)
by: Wang, Ru, et al.
Published: (2023)
MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations
by: Johnson, Britta A., et al.
Published: (2024)
by: Johnson, Britta A., et al.
Published: (2024)
Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
by: Ye, Ziyan, et al.
Published: (2025)
by: Ye, Ziyan, et al.
Published: (2025)
A Data-Driven Parametric Reduced-Order Chemical Kinetics Model Derived from Atomistic Simulations
by: Sakano, Michael N., et al.
Published: (2026)
by: Sakano, Michael N., et al.
Published: (2026)
Estimating Fluid-solid Interfacial Free Energies for Wettabilities: A Review of Molecular Simulation Methods
by: Yang, Yafan, et al.
Published: (2024)
by: Yang, Yafan, et al.
Published: (2024)
Accelerating Fermionic System Simulation on Quantum Computers
by: Li, Qing-Song, et al.
Published: (2025)
by: Li, Qing-Song, et al.
Published: (2025)
Constructing Generalized Sample Transition Probabilities with Biased Simulations
by: Wang, Yanbin, et al.
Published: (2025)
by: Wang, Yanbin, et al.
Published: (2025)
Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff Approximation
by: Knoll, Thomas, et al.
Published: (2026)
by: Knoll, Thomas, et al.
Published: (2026)
Nature of Hydrated Electron in Varied Solvation Environments
by: Kar, Ritama, et al.
Published: (2025)
by: Kar, Ritama, et al.
Published: (2025)
Aufbau Suppressed Coupled Cluster Theory for Doubly Excited States
by: Javed, Qasim, et al.
Published: (2026)
by: Javed, Qasim, et al.
Published: (2026)
Rare Event Sampling using Smooth Basin Classification
by: Vandenhaute, Sander, et al.
Published: (2024)
by: Vandenhaute, Sander, et al.
Published: (2024)
Simulating Vibrational Dynamics on Bosonic Quantum Devices
by: Malpathak, Shreyas, et al.
Published: (2024)
by: Malpathak, Shreyas, et al.
Published: (2024)
Flow Perturbation to Accelerate Unbiased Sampling of Boltzmann distribution
by: Peng, Xin, et al.
Published: (2024)
by: Peng, Xin, et al.
Published: (2024)
Uncertainties in the Transport Properties of Helium Gas at Cryogenic Temperatures Determined Using Molecular Dynamics Simulation
by: Ramkumar, Kaanapuli, et al.
Published: (2022)
by: Ramkumar, Kaanapuli, et al.
Published: (2022)
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
by: Cattin, Côme, et al.
Published: (2025)
by: Cattin, Côme, et al.
Published: (2025)
Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics
by: Xing, Ying, et al.
Published: (2026)
by: Xing, Ying, et al.
Published: (2026)
Induced charges in a Thomas-Fermi metal: insights from molecular simulations
by: Nair, Swetha, et al.
Published: (2024)
by: Nair, Swetha, et al.
Published: (2024)
Quantum Chemistry Model of Surface Reactions and Kinetic Model of Diamond Growth: Effects of CH3 Radicals and C2H2 Molecules at Low-Temperatures CVD
by: Barsukov, Yuri, et al.
Published: (2024)
by: Barsukov, Yuri, et al.
Published: (2024)
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition
by: Rein, Valentina, et al.
Published: (2023)
by: Rein, Valentina, et al.
Published: (2023)
Kinetics of seeded protein aggregation: theory and application
by: Dear, Alexander J., et al.
Published: (2025)
by: Dear, Alexander J., et al.
Published: (2025)
Variational Adaptive Gaussian Decomposition: Scalable Quadrature-Free Time-Sliced Thawed Gaussian Dynamics
by: Sharma, Rahul, et al.
Published: (2026)
by: Sharma, Rahul, et al.
Published: (2026)
Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations
by: Rydzewski, Jakub, et al.
Published: (2022)
by: Rydzewski, Jakub, et al.
Published: (2022)
One-Shot Simulation of Static Disorder in Quantum Dynamics with Equilibrium Initial State via Matrix Product State Sampling
by: Zhang, Zhao, et al.
Published: (2025)
by: Zhang, Zhao, et al.
Published: (2025)
The Entropic Barrier around the Conical Intersection Seam
by: Dietschreit, Johannes C. B., et al.
Published: (2026)
by: Dietschreit, Johannes C. B., et al.
Published: (2026)
Kinetic rates calculation via non-equilibrium dynamics
by: Stegani, Bruno, et al.
Published: (2025)
by: Stegani, Bruno, et al.
Published: (2025)
Spectral Map: Embedding Slow Kinetics in Collective Variables
by: Rydzewski, Jakub
Published: (2024)
by: Rydzewski, Jakub
Published: (2024)
Short-Time Infrequent Metadynamics for Improved Kinetics Inference
by: Blumer, Ofir, et al.
Published: (2024)
by: Blumer, Ofir, et al.
Published: (2024)
Multi-Spectroscopic Method to Quantify Rapid Decomposition of an Organophosphate Simulant Using Reactive Materials as a Function of Metal Powder Chemistry and Temperature
by: Borah, Preetom, et al.
Published: (2025)
by: Borah, Preetom, et al.
Published: (2025)
The effect of finite mass in cavity QED calculations
by: Nair, Ankita, et al.
Published: (2025)
by: Nair, Ankita, et al.
Published: (2025)
Toward Reliable Spectroscopic Analysis of Reaction Kinetics in Polaritonic Chemistry
by: Vergauwe, Robrecht M. A., et al.
Published: (2026)
by: Vergauwe, Robrecht M. A., et al.
Published: (2026)
Kinetic network in Milestoning: Clustering, reduction, and transition path analysis
by: Wang, Ru, et al.
Published: (2024)
by: Wang, Ru, et al.
Published: (2024)
Accelerating Density Fitting with Adaptive-precision and 8-bit Integer on AI Accelerators
by: Huang, Hua, et al.
Published: (2026)
by: Huang, Hua, et al.
Published: (2026)
Drifting to Boltzmann: Million-Fold Acceleration in Boltzmann Sampling with Force-Guided Drifting
by: Hu, Pipi
Published: (2026)
by: Hu, Pipi
Published: (2026)
Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
by: Patra, Ashish Kumar, et al.
Published: (2025)
by: Patra, Ashish Kumar, et al.
Published: (2025)
Chemical Compositions of Soot Samples in Gold Electrode Capacitors: Molecular Simulations
by: Chaban, Vitaly V., et al.
Published: (2024)
by: Chaban, Vitaly V., et al.
Published: (2024)
Detailed Kinetic Model for Combustion of NH3/H2 Blends
by: Kao, Yu-Chi, et al.
Published: (2025)
by: Kao, Yu-Chi, et al.
Published: (2025)
The Polarization Projected Density Matrix: A Practical Way to Recover Molecular Frame Information from Isotropic Samples
by: Thurston, R. L., et al.
Published: (2025)
by: Thurston, R. L., et al.
Published: (2025)
Simulation of the total energy of a triatomic silicon cluster in the first order of perturbation theory
by: Koshcheev, V. P., et al.
Published: (2025)
by: Koshcheev, V. P., et al.
Published: (2025)
Similar Items
-
Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
by: Kar, Ritama, et al.
Published: (2023) -
Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations
by: Vervust, Wouter, et al.
Published: (2026) -
Approximating First Hitting Point Distribution in Milestoning for Rare Event Kinetics
by: Wang, Ru, et al.
Published: (2023) -
MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations
by: Johnson, Britta A., et al.
Published: (2024) -
Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
by: Ye, Ziyan, et al.
Published: (2025)