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Theoretical and Computational Chemistry

Working Paper

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

Marco Caricato

160

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Theoretical and Computational Chemistry

Working Paper

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

Marco Caricato

167

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Kaihua Zhang, Ty Balduf, Marco Caricato

527

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Theoretical and Computational Chemistry

Working Paper

On the Choice of Coordinate Origin in Length Gauge Optical Rotation Calculations

Taylor Parsons, Ty Balduf, Marco Caricato

34

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Theoretical and Computational Chemistry

Working Paper

Origin Invariant Molecular Orbital Decomposition of Optical Rotation

Ty Balduf, Marco Caricato

55

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Theoretical and Computational Chemistry

Working Paper

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

Ty Balduf, Marco Caricato

227

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Theoretical and Computational Chemistry

Working Paper

Basis Set Dependence of Optical Rotation Calculations with Different Choices of Gauge

Taylor Parsons, Ty Balduf, James Cheeseman, Marco Caricato

133

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Inorganic Chemistry

Working Paper

Evidence for Ligand- and Metal-Centered Reduction in Polypyridyl Dicarboxylate Complexes of Ru(II) and U(VI)

Emily Mikeska, Gabriel Benitez, Kaihua Zhang, Allen Oliver, Marco Caricato, Chelsea Comadoll, James Blakemore

130

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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

71

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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

68

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10 results in Marco Caricato in Authors: Marco Caricato

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

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

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

On the Choice of Coordinate Origin in Length Gauge Optical Rotation Calculations

Origin Invariant Molecular Orbital Decomposition of Optical Rotation

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

Basis Set Dependence of Optical Rotation Calculations with Different Choices of Gauge

Evidence for Ligand- and Metal-Centered Reduction in Polypyridyl Dicarboxylate Complexes of Ru(II) and U(VI)

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

Derivation and Implementation of the Optical Rotation Tensor for Chiral Crystals

10 results in Authors: Marco Caricato