Atomic Simulation Environment - Catalysis

Relevant Publications

The identification of arsenic species produced in the dissolution of crystalline orpiment under anoxic conditions: XAS evidence.

Issue Release: 2024

Layer-by-layer unsupervised clustering of statistically relevant fluctuations in noisy time-series data of complex dynamical systems.

Issue Release: 2024

Decoding Active Sites for Highly Efficient Semihydrogenation of Acetylene in Palladium-Copper Nanoalloys.

Issue Release: 2024

Mapping and Characterization of Local Structures of CsPbBr.

Issue Release: 2024

Diffusion of proteins in crowded solutions studied by docking-based modeling.

Issue Release: 2024

Dissecting the chiral recognition of TLR4/MD2 with Neoseptin-3 enantiomers by molecular dynamics simulations.

Issue Release: 2024

Simulating real-life scenarios to better understand the spread of diseases under different contexts.

Issue Release: 2024

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

Issue Release: 2024

Effects of Daidzein, Tempeh, and a Probiotic Digested in an Artificial Gastrointestinal Tract on Calcium Deposition in Human Osteoblast-like Saos-2 Cells.

Issue Release: 2024

GPAW: An open Python package for electronic structure calculations.

Issue Release: 2024

Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach.

Issue Release: 2024

Alternate conformations found in protein structures implies biological functions: A case study using cyclophilin A.

Issue Release: 2024

Role of Trapped Molecules at Sliding Contacts in Lattice-Resolved Friction.

Issue Release: 2024

Exploring Cr and molten salt interfacial interactions for molten salt applications.

Issue Release: 2024

Strong interaction between promoter and metal in Pd-Ba/TiO catalysts for formaldehyde oxidation.

Issue Release: 2024

Molecular Dynamics (MD) Simulations Provide Insights into the Activation Mechanisms of 5-HT Receptors.

Issue Release: 2024

Reactions of a Prototypical Phenolic Antioxidant with Radicals in Polyethylene: Insights from Density Functional Theory.

Issue Release: 2024

JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation.

Issue Release: 2024

Nonclassical Growth Mechanism of Double-Walled Metal-Oxide Nanotubes Implying Transient Single-Walled Structures.

Issue Release: 2024

Accurate Simulation for 2D Lubricating Materials in Realistic Environments: From Classical to Quantum Mechanical Methods.

Issue Release: 2024

What are the Common Forms of IP in Catalysis?

Why are Safety Audits Important?

How Does Binder Content Affect Catalytic Performance?

What Are the Mechanisms Behind These Processes?

What Determines the Cost of Catalysis?

How Do Catalysts Behave Under Real Conditions?

How is Darcy's Law Applied in Catalysis?

What are the Different Types of Catalysts?

How Do Digital Calibration Systems Work?

What are Data Processing Tools?

Partnered Content Networks

Relevant Topics