Nudged Elastic Band - Catalysis

Relevant Publications

Mechanistic study of the atomic layer deposition of cobalt: a combined mass spectrometric and computational approach.

Issue Release: 2024

Molecular Autonomous Pathfinder Using Deep Reinforcement Learning.

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

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories.

Issue Release: 2024

Membrane-assisted tariquidar access and binding mechanisms of human ATP-binding cassette transporter P-glycoprotein.

Issue Release: 2024

Highly stabilized and efficient thermoelectric copper selenide.

Issue Release: 2024

Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4\'-methylpyrazinyl)ethylene.

Issue Release: 2024

Dissociative photoionization of acetaldehyde in the 10.2-19.5 eV VUV range.

Issue Release: 2024

Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbon anodes in lithium-ion batteries.

Issue Release: 2024

Quantifying the polar skyrmion motion barrier in an oxide heterostructure.

Issue Release: 2024

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde.

Issue Release: 2024

Locating Transition States by Variational Reaction Path Optimization with an Energy-Derivative-Free Objective Function.

Issue Release: 2024

Characterization of iron(III) in aqueous and alkaline environments with ab initio and ReaxFF potentials.

Issue Release: 2024

Out-of-Plane Single-Copper-Site Catalysts for Room-Temperature Benzene Oxidation.

Issue Release: 2024

Size-Dependent Electrochemical Performance Mediated by Stress-Induced Cracking in ZnSnO Electrodes.

Issue Release: 2024

Impact of isoelectronic substitution on the excited state processes in polycyclic aromatic hydrocarbons: a joint experimental and theoretical study of 4,8-azaboranaphthalene.

Issue Release: 2024

Shear-activation of mechanochemical reactions through molecular deformation.

Issue Release: 2024

Efficiency and Mechanism of Catalytic Siloxane Exchange in Vitrimer Polymers: Modeling and Density Functional Theory Investigations.

Issue Release: 2024

Enabling high throughput deep reinforcement learning with first principles to investigate catalytic reaction mechanisms.

Issue Release: 2024

Toward an ab Initio Description of Adsorbate Surface Dynamics.

Issue Release: 2024

What Role Do Transition Metals Play in Catalysis?

Why is Equilibration Important?

Why are Catalytic Performance Metrics Important?

What is Fuel Processing?

How to Choose the Right Program?

What is Pyrolysis?

What Are the Challenges Associated with Nanoparticle Injection?

What are the Major Cost Components in Catalysis Research?

What is Toxicity in Catalysis?

How Do ELNs Improve Collaboration in Catalysis Research?

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