Complete Active Space Self Consistent Field - Catalysis

Relevant Publications

A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systems.

Issue Release: 2025

A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour.

Issue Release: 2025

Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT.

Issue Release: 2025

Combined Multireference-Multiscale Approach to the Description of Photosynthetic Reaction Centers.

Issue Release: 2024

Multireference Ab Initio Calculations on Excited Electronic States of Carbazole-Based Organic Compounds for Thermally Activated Delayed Fluorescence.

Issue Release: 2024

Changing aromatic properties through stacking: the face-to-face dimer of Ni(II) bis(pentafluorophenyl)norcorrole.

Issue Release: 2024

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

Issue Release: 2024

Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions.

Issue Release: 2024

Substituted fullerenes as a promising capping ligand towards stabilization of exohedral Dy(III) based single-ion magnets: a theoretical study.

Issue Release: 2024

Advancing Our Understanding of the Excited States of the Tantalum Anion.

Issue Release: 2024

Quantum-Chemistry Study of the Photophysical Properties of 4-Thiouracil and Comparisons with 2-Thiouracil.

Issue Release: 2024

A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone.

Issue Release: 2024

Photochemical Mechanisms of Hydroxyquinoline Benzimidazole: Insights from Electronic Structure Calculations and Nonadiabatic Dynamics Simulations.

Issue Release: 2024

A Local Diabatisation Method for Two-State Adiabatic Conical Intersections.

Issue Release: 2024

Quantum Computation of Conical Intersections on a Programmable Superconducting Quantum Processor.

Issue Release: 2024

Spin-flip equation-of-motion coupled cluster method with singles, doubles and (full) triples: computational implementation and some pilot applications.

Issue Release: 2024

Fundamental Invariant Neural Network (FI-NN) Potential Energy Surface for the OH + CHOH Reaction with Analytical Forces.

Issue Release: 2024

Experimental molecular structures in the gas phase at the upper size limit: The case of Si6Tip6.

Issue Release: 2024

An study on the photoisomerization in 2-styrylpyridine.

Issue Release: 2024

Theoretical spin-orbit laser cooling for AlZn molecule.

Issue Release: 2024

What is the Role of Structure in Catalysis?

What are the Benefits of Proper Registration?

How Does the Reaction Mechanism Work?

Why is Monitoring ACLs Important?

How Do PhET Simulations Apply to Catalysis?

What role does Catalysis play in the oxidation of VOCs?

What is the Future of Carbon-Based Supports in Catalysis?

Can Controlled Environments be Used in Industrial Applications?

What is CASSCF?

Why are Anti-Fouling Coatings Important in Catalysis?

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