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Theoretical and Computational Chemistry

Working Paper

Derivation and Implementation of the Optical Rotation Tensor for Chiral Crystals

Ty Balduf, Marco Caricato

Version 2 posted 08 November 2022

178

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Theoretical and Computational Chemistry

Working Paper

Theoretical Study of the Isotope Effect in Optical Rotation

Brian Faintich, Taylor Parsons, Ty Balduf, Marco Caricato

Version 2 posted 05 August 2024

167

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Theoretical and Computational Chemistry

Working Paper

Computational Insights into Ligand Influences on Hydrogen Generation with [Cp*Rh] Hydrides

Ty Balduf, James Blakemore, Marco Caricato

Version 2 posted 15 June 2023

193

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Theoretical and Computational Chemistry

Review

A Perspective on the Simulation of ECD and CPL Spectra in Chiral Solid Materials

Marco Caricato

Version 1 posted 08 January 2024

217

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Theoretical and Computational Chemistry

Working Paper

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

Kaihua Zhang, Ty Balduf, Marco Caricato

Version 3 posted 11 February 2021

668

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Theoretical and Computational Chemistry

Working Paper

First Principles Simulations of Optical Rotation of Chiral Molecular Crystals

Emmanuel Forson, Taylor Parsons, Marco Caricato

Version 2 posted 15 July 2024

133

Downloads

Theoretical and Computational Chemistry

Working Paper

Origin Invariant Full Optical Rotation Tensor in the Length Dipole Gauge without London Atomic Orbitals

Marco Caricato

Version 1 posted 08 April 2021

216

Downloads

Theoretical and Computational Chemistry

Working Paper

Gauge Dependence of the S Molecular Orbital Space Decomposition of Optical Rotation

Ty Balduf, Marco Caricato

Version 1 posted 29 October 2020

284

Downloads

Theoretical and Computational Chemistry

Working Paper

Origin Invariant Optical Rotation in the Length Dipole Gauge without London Atomic Orbitals

Marco Caricato

Version 1 posted 11 September 2020

194

Downloads

Theoretical and Computational Chemistry

Working Paper

Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation

Kaihua Zhang, Marco Caricato

Version 1 posted 07 November 2022

175

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2

Citations

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15 results in Marco Caricato in Authors: Marco Caricato

Derivation and Implementation of the Optical Rotation Tensor for Chiral Crystals

Theoretical Study of the Isotope Effect in Optical Rotation

Computational Insights into Ligand Influences on Hydrogen Generation with [Cp*Rh] Hydrides

A Perspective on the Simulation of ECD and CPL Spectra in Chiral Solid Materials

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

First Principles Simulations of Optical Rotation of Chiral Molecular Crystals

Origin Invariant Full Optical Rotation Tensor in the Length Dipole Gauge without London Atomic Orbitals

Gauge Dependence of the S Molecular Orbital Space Decomposition of Optical Rotation

Origin Invariant Optical Rotation in the Length Dipole Gauge without London Atomic Orbitals

Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation

15 results in Authors: Marco Caricato