Coupled Cluster (cc) Theory - Catalysis

Relevant Publications

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics.

Issue Release: 2024

Multitask methods for predicting molecular properties from heterogeneous data.

Issue Release: 2024

Building a New Platform for Significantly Improving Performance of Hartree-Fock and CCSD(T) Correlation Energy Based on Two-Point Complete Basis Set Extrapolation Schemes.

Issue Release: 2024

Chelate Complexes of 3d Transition Metal Ions─A Challenge for Electronic-Structure Methods?

Issue Release: 2024

Optimization of damping function parameters for -D3 and -D4 dispersion models for Hartree-Fock based symmetry-adapted perturbation theory.

Issue Release: 2024

Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation.

Issue Release: 2024

A wealth of structures for the GeH radical cation: comparison of theory and experiment.

Issue Release: 2024

The sulfur dioxide-water complex: CCSD(T)/CBS anharmonic vibrational spectroscopy of stacked and hydrogen-bonded dimers.

Issue Release: 2024

Solving the puzzle of the carbonic acid vibrational spectrum - An anharmonic story.

Issue Release: 2024

Assessing the Noncovalent Interaction of Deucravacitinib and Ethanol with Special Reference to an Independent Gradient Model Based on Hirshfeld Partition.

Issue Release: 2024

Automated potential energy surface development and quasi-classical dynamics for the F- + SiH3I system.

Issue Release: 2024

Creating Benchmarks for Lithium Clusters and Using Them for Testing and Validation.

Issue Release: 2024

Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach.

Issue Release: 2024

Similarity between oxygen evolution in photosystem II and oxygen reduction in cytochrome c oxidase via proton coupled electron transfers. A unified view of the oxygenic life from four electron oxidation-reduction reactions.

Issue Release: 2024

Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks.

Issue Release: 2024

Periodic Local Coupled-Cluster Theory for Insulators and Metals.

Issue Release: 2024

Excited states from GW/BSE and Hartree-Fock theory: Effects of polarizability and transition type on accuracy of excited state energies.

Issue Release: 2024

Spectroscopic and Quantum Chemical Evidence of Amine-CO and Alcohol-CO Interactions: Confirming an Intriguing Affinity of CO to Monoethanolamine (MEA).

Issue Release: 2024

Observation of Renner-Teller and predissociation coupled vibronic intensity borrowing in dissociative electron attachment to OCS.

Issue Release: 2024

Scalar Relativistic All-Electron and Pseudopotential Study of a Minimal Nitrogenase [Fe(SH)H] Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods.

Issue Release: 2024

How Do 3D Printed Reactors Improve Catalytic Processes?

What are the Sources of Energy in Catalysis?

Why are Standard Fonts Important in Catalysis Publications?

What is Elastic Neutron Scattering?

How Can These Hurdles Be Mitigated?

What Prerequisites are Needed for Catalysis Training?

What is Nomenclature in Catalysis?

What Role Do Catalysts Play in Reforming?

What are the Advantages of Using Catalysts in Water Treatment?

How is Web of Science Utilized in Catalysis Research?

Partnered Content Networks

Relevant Topics