Self Consistent Field (scf) - Catalysis

Relevant Publications

Frank-Kasper Phases of Diblock Copolymer Melts: Self-Consistent Field Results of Two Commonly Used Models.

Issue Release: 2024

Spin-Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial Electron Density.

Issue Release: 2024

An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess.

Issue Release: 2024

Molecular self-assembled helix peptide nanotubes based on some amino acid molecules and their dipeptides: molecular modeling studies.

Issue Release: 2024

An Innovative Approach for Precise Identification of the Lowest Unoccupied Molecular Orbital Using the Parametric Equation of Motion.

Issue Release: 2024

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework.

Issue Release: 2024

Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids.

Issue Release: 2024

Solvent Distribution Effects on Quantum Chemical Calculations with Quantum Computers.

Issue Release: 2024

GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules.

Issue Release: 2024

A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures.

Issue Release: 2024

An Efficient and Accurate SCF Algorithm for Block Copolymer Films and Brushes Using Adaptive Discretizations.

Issue Release: 2024

Vibrational Self-Consistent Field (VSCF) and Post-VSCF Method Calculations Combined with the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution: Applications to NaHCOO in Aqueous Phase.

Issue Release: 2024

A many-body energy decomposition analysis (MB-EDA) scheme based on a target state optimization self-consistent field (TSO-SCF) method.

Issue Release: 2024

A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe in CO-rich environment.

Issue Release: 2024

Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation.

Issue Release: 2024

Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators.

Issue Release: 2024

Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive.

Issue Release: 2024

Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings.

Issue Release: 2024

Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods.

Issue Release: 2024

Nature of partial sigma bond.

Issue Release: 2024

What is Customizability in Catalysis?

What Materials are Used to Make Single Drum Pallets?

How Does Thermal Degradation Impact Catalysts?

Why Are Subsidies Important in Catalysis?

How Does Electrospray Deposition Work?

How Does Material Characterization Aid in Catalyst Design?

What are Reaction Conditions in Catalysis?

How is an Arenium Ion Formed?

How Often Should Catalysts Be Tested?

What is Ultrasound Assisted Regeneration?

Self Consistent Field (scf) - Catalysis

Relevant Publications

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