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The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-12, Vol.111 (48), p.12057-12068

2007

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Psi4: an open-source ab initio electronic structure program

Wiley interdisciplinary reviews. Computational molecular science, 2012-07, Vol.2 (4), p.556-565

2012

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Ab Initio Optical Rotatory Dispersion and Electronic Circular Dichroism Spectra of (S)-2-Chloropropionitrile

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-06, Vol.110 (24), p.7649-7654

2006

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Chiroptical Properties of (R)-3-Chloro-1-butene and (R)-2-Chlorobutane

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-11, Vol.111 (44), p.11232-11241

2007

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Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling

Inorganic chemistry, 2012-03, Vol.51 (5), p.2793-2805

2012

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Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions

Chemical physics letters, 2004-09, Vol.395 (4), p.227-232

2004

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State-Specific Reactions of Cu+(1S, 3D) with CH3X and CF3X (X = Cl, Br, I): Exploring the Influence of Dipole Orientation on Association and C–X Bond Activation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-04, Vol.116 (16), p.3979-3988

2012

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The problematic case of ( S )-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion

Molecular physics, 2007-10, Vol.105 (19-22), p.2607-2617

2007

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Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-03, Vol.112 (11), p.2415-2422

2008

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The lowest A ′ 2 excited state of the water-hydroxyl complex

The Journal of chemical physics, 2006-11, Vol.125 (20), p.204302-204302-6

2006

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An Assessment of the Accuracy of Multireference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-07, Vol.107 (29), p.5611-5616

2003

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The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-03, Vol.106 (11), p.2671-2675

2002

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Important configurations in configuration interaction and coupled-cluster wave functions

Chemical physics letters, 2005-08, Vol.412 (1), p.121-124

2005

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State-Specific Reactions of Cu + ( 1 S, 3 D) with CH 3 X and CF 3 X (X = Cl, Br, I): Exploring the Influence of Dipole Orientation on Association and C–X Bond Activation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-04, Vol.116 (16), p.3979-3988

2012

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State-Specific Reactions of Cu super(+)( super(1)S, super(3)D) with CH sub(3)X and CF sub(3)X (X = Cl, Br, I): Exploring the Influence of Dipole Orientation on Association and C-X Bond Activation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-04, Vol.116 (16), p.3979-3988-3979-3988

2012

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A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks

The Journal of chemical physics, 2003-01, Vol.118 (4), p.1604-1609

2003

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General-order single- and multi-reference configuration interaction and coupled-cluster theory: Symmetric dissociation of water

Chemical physics letters, 2005-03, Vol.404 (4), p.284-288

2005

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Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods

The Journal of chemical physics, 2004-11, Vol.121 (19), p.9211-9219

2004

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Full configuration interaction potential energy curves for the X (1)Sigma(g) (+), B (1)Delta(g), and B(') (1)Sigma(g) (+) states of C(2): a challenge for approximate methods

The Journal of chemical physics, 2004-11, Vol.121 (19), p.9211-9219

2004

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On the orbital dependence of compact, weight-selected configuration interaction and coupled-cluster wave functions

Molecular physics, 2005-12, Vol.103 (24), p.3315-3320

2005

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The lowest 2A' excited state of the water-hydroxyl complex

The Journal of chemical physics, 2006-11, Vol.125 (20), p.204302-204302

2006

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General-order single -reference and multi-reference methods in quantum chemistry

Abrams, Micah L

2005

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Admix-kit: an integrated toolkit and pipeline for genetic analyses of admixed populations

Bioinformatics (Oxford, England), 2024-03, Vol.40 (4)

2024

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The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra

Psi4: an open-source ab initio electronic structure program

Ab Initio Optical Rotatory Dispersion and Electronic Circular Dichroism Spectra of (S)-2-Chloropropionitrile

Chiroptical Properties of (R)-3-Chloro-1-butene and (R)-2-Chlorobutane

Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling

Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions

State-Specific Reactions of Cu+(1S, 3D) with CH3X and CF3X (X = Cl, Br, I): Exploring the Influence of Dipole Orientation on Association and C–X Bond Activation

The problematic case of ( S )-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion

Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene

The lowest A ′ 2 excited state of the water-hydroxyl complex

An Assessment of the Accuracy of Multireference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen

The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation

Important configurations in configuration interaction and coupled-cluster wave functions

State-Specific Reactions of Cu + ( 1 S, 3 D) with CH 3 X and CF 3 X (X = Cl, Br, I): Exploring the Influence of Dipole Orientation on Association and C–X Bond Activation

State-Specific Reactions of Cu super(+)( super(1)S, super(3)D) with CH sub(3)X and CF sub(3)X (X = Cl, Br, I): Exploring the Influence of Dipole Orientation on Association and C-X Bond Activation

A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks

General-order single- and multi-reference configuration interaction and coupled-cluster theory: Symmetric dissociation of water

Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods

Full configuration interaction potential energy curves for the X (1)Sigma(g) (+), B (1)Delta(g), and B(') (1)Sigma(g) (+) states of C(2): a challenge for approximate methods

On the orbital dependence of compact, weight-selected configuration interaction and coupled-cluster wave functions

The lowest 2A' excited state of the water-hydroxyl complex

General-order single -reference and multi-reference methods in quantum chemistry

Admix-kit: an integrated toolkit and pipeline for genetic analyses of admixed populations

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