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Columbus-a program system for advanced multireference theory calculations

Wiley interdisciplinary reviews. Computational molecular science, 2011-03, Vol.1 (2), p.191-199

2011

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Resonant X-ray Enhancement of the Auger Effect in High-Z Atoms, Molecules, and Nanoparticles: Potential Biomedical Applications

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12356-12363

2009

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High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

PCCP. Physical chemistry chemical physics (Print), 2001, Vol.3 (5), p.664-673

2001

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Electronic Spectrum of the UO and UO+ Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-12, Vol.118 (50), p.11758-11767

2014

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Spin−Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin−Orbit Operators

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-07, Vol.103 (29), p.5791-5800

1999

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Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts

1st ed. 2016, 2015

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Early Experiences with Computational Quantum Chemistry

Journal of chemical theory and computation, 2011-08, Vol.7 (8), p.2346-2347

Pitzer, Russell M

2011

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Autobiography of Russell M. Pitzer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12343-12345

Pitzer, Russell M

2009

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Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials

Journal of physical chemistry (1952), 1993-06, Vol.97 (22), p.5852-5859

1993

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Theoretical Investigations of the Time-Resolved Photodissociation Dynamics of IBr

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-10, Vol.114 (42), p.11337-11346

2010

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Actinyl Ions in Cs2UO2Cl4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-01, Vol.105 (3), p.637-645

2001

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Application of Relativistic Quantum Chemistry to the Electronic Energy Levels of the Uranyl Ion

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-08, Vol.103 (34), p.6880-6886

1999

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Theoretical Investigation of the Binding Energies of the Iodide Ion and Xenon Atom with Decaborane

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-11, Vol.110 (45), p.12528-12534

2006

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Gas-Phase Reactions of Hydrocarbons with An+ and AnO+ (An = Th, Pa, U, Np, Pu, Am, Cm): The Active Role of 5f Electrons in Organoprotactinium Chemistry

Organometallics, 2007-07, Vol.26 (16), p.3947-3956

2007

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Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U4+ and U5

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12626-12631

2009

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Atomic self-consistent-field program by the basis set expansion method: Columbus version

Computer physics communications, 2005-08, Vol.170 (3), p.239-264

Pitzer, Russell M.

2005

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Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12626-12631

2009

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Intensities in the Spectra of Actinyl Ions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-12, Vol.104 (51), p.11983-11992

2000

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Structure and Spectra of UO2F2 and Its Hydrated Species

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-09, Vol.105 (36), p.8370-8375

2001

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Atomic self-consistent-field program by the basis set expansion method: Columbus version

Computer physics communications, 2012-08, Vol.183 (8), p.1841-1842

Pitzer, Russell M.

2012

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Electronic Spectrum of the UO and UO super(+) Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-02, Vol.118 (50), p.11758-11767

2014

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Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models

Proceedings of the IEEE, 2005-02, Vol.93 (2), p.276-292

2005

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Spin−Orbit Splittings in Mg+−Neutral Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-02, Vol.102 (9), p.1652-1656

1998

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Effect of electron correlation on the Pa atom energy levels and electron coupling

Theoretical chemistry accounts, 2011-06, Vol.129 (3-5), p.555-559

2011

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Columbus-a program system for advanced multireference theory calculations

Resonant X-ray Enhancement of the Auger Effect in High-Z Atoms, Molecules, and Nanoparticles: Potential Biomedical Applications

High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

Electronic Spectrum of the UO and UO+ Molecules

Spin−Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin−Orbit Operators

Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

Early Experiences with Computational Quantum Chemistry

Autobiography of Russell M. Pitzer

Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials

Theoretical Investigations of the Time-Resolved Photodissociation Dynamics of IBr

Actinyl Ions in Cs2UO2Cl4

Application of Relativistic Quantum Chemistry to the Electronic Energy Levels of the Uranyl Ion

Theoretical Investigation of the Binding Energies of the Iodide Ion and Xenon Atom with Decaborane

Gas-Phase Reactions of Hydrocarbons with An+ and AnO+ (An = Th, Pa, U, Np, Pu, Am, Cm): The Active Role of 5f Electrons in Organoprotactinium Chemistry

Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U4+ and U5

Atomic self-consistent-field program by the basis set expansion method: Columbus version

Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+)

Intensities in the Spectra of Actinyl Ions

Structure and Spectra of UO2F2 and Its Hydrated Species

Atomic self-consistent-field program by the basis set expansion method: Columbus version

Electronic Spectrum of the UO and UO super(+) Molecules

Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models

Spin−Orbit Splittings in Mg+−Neutral Complexes

Effect of electron correlation on the Pa atom energy levels and electron coupling

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