Potential Energy Surface (pes) - Catalysis

Relevant Publications

Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between -CHCHOO and HO.

Issue Release: 2025

Full-Dimensional Neural Network Potential Energy Surface for the Photodissociation Dynamics of HNCS in the S band.

Issue Release: 2025

Quantum Dynamics Studies of the Li + Na ( = 0, = 0) → Na + NaLi Reaction on a New Neural Network Potential Energy Surface.

Issue Release: 2024

Importance of Spin Channels from Radical-Radical Reactions in Hydrogen-Oxygen Combustion Mechanisms at High Temperatures.

Issue Release: 2024

A neural network-based four-body potential energy surface for parahydrogen.

Issue Release: 2024

Ion molecule reactions in the HBr + CH system: a combined experimental and theoretical study.

Issue Release: 2024

High-level analytical potential-energy-surface-based dynamics of the OH + CHCHCl S2 and E2 reactions in full (24) dimensions.

Issue Release: 2024

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases.

Issue Release: 2024

On the Diffusion of Ionic Liquids in ILs@ZIF-8 Composite Materials: A Density Functional Theory Study.

Issue Release: 2024

Six-dimensional quantum dynamics of an Eley-Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu(111).

Issue Release: 2024

Physical Prior Mean Function-Driven Gaussian Processes Search for Minimum-Energy Reaction Paths with a Climbing-Image Nudged Elastic Band: A General Method for Gas-Phase, Interfacial, and Bulk-Phase Reactions.

Issue Release: 2024

Restriction on molecular fluxionality by substitution: A case study for the 1,10-dicyanobullvalene.

Issue Release: 2024

Understanding the Photoinduced Desorption and Oxidation of CO on Ru(0001) Using a Neural Network Potential Energy Surface.

Issue Release: 2024

Thermal, mechanical, and electrical properties of Si-stacked nanosheet transistors using machine learning interatomic potentials.

Issue Release: 2024

The role of linkers and frustrated lewis pairs catalysts in the formation of zwitterionic 1,2-anti-addition product with non-conjugated terminal diacetylenes: A computational study.

Issue Release: 2024

Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD() Level Illustrated for Ethanol.

Issue Release: 2024

Unveiling the Reaction Mechanism of the N(D) + Pyridine Reaction: Ring-Contraction versus 7-Membered-Ring Formation Channels.

Issue Release: 2024

Surface accumulation and acid-base equilibrium of phenol at the liquid-vapor interface.

Issue Release: 2024

Hierarchical structures and magnetism of Co clusters: a perspective from integration of deep learning and a hybrid differential evolution algorithm.

Issue Release: 2024

Improving potential energy surfaces using measured Feshbach resonance states.

Issue Release: 2024

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Potential Energy Surface (pes) - Catalysis

Relevant Publications

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