Single Configuration Interaction (sci) - Catalysis

Relevant Publications

Reference Energies for Valence Ionizations and Satellite Transitions.

Issue Release: 2024

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction.

Issue Release: 2024

Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo.

Issue Release: 2022

Reference Energies for Cyclobutadiene: Automerization and Excited States.

Issue Release: 2022

Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization.

Issue Release: 2021

Reference Energies for Double Excitations.

Issue Release: 2019

Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural.

Issue Release: 2016

Single surface beyond Born-Oppenheimer equation for a three-state model Hamiltonian of Na3 cluster.

Issue Release: 2009

Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics.

Issue Release: 2007

Tailoring transition metal complexes for nonlinear optics applications. 2. A theoretical investigation of the second-order nonlinear optical properties of M(CO)(5)L complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF(3), BPE, BPEBF(3)).

Issue Release: 2005

Solid-state supramolecular organization, established directly from powder diffraction data, and photoluminescence efficiency of rigid-core oligothiophene-S,S-dioxides.

Issue Release: 2003

The first enantiomerically pure [n]triangulanes and analogues: sigma-[n]helicenes with remarkable features.

Issue Release: 2002

How Does Catalysis Affect the Immune System?

Why is Material Development Important in Catalysis?

How Can Subversion Be Prevented?

Who Can Apply for These Fellowships?

How Do Piezoelectric Transducers Apply to Catalysis?

What Are Some Challenges Associated with These Platforms?

What Role does Data Analysis Play in Monitoring?

What Types of Catalysts are Used in Gas Processing?

What is an End of Line Flame Arrestor?

Can Enhanced Control Reduce Environmental Impact?

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