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Molecular Electronic-Structure Theory

2014

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The CASSCF method: A perspective and commentary

International journal of quantum chemistry, 2011-11, Vol.111 (13), p.3267-3272

Olsen, Jeppe

2011

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Structure of the human lipid exporter ABCB4 in a lipid environment

Nature structural & molecular biology, 2020-01, Vol.27 (1), p.62-70

2020

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Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Chemical reviews, 2012-01, Vol.112 (1), p.543-631

2012

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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

The Journal of chemical physics, 2017-11, Vol.147 (18), p.184111-184111

2017

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NBCn1 Increases NH4 + Reabsorption Across Thick Ascending Limbs, the Capacity for Urinary NH4 + Excretion, and Early Recovery from Metabolic Acidosis

Journal of the American Society of Nephrology, 2021-04, Vol.32 (4), p.852-865

2021

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Molecular recognition of the neurotransmitter acetylcholine by an acetylcholine binding protein reveals determinants of binding to nicotinic acetylcholine receptors

PloS one, 2014-03, Vol.9 (3), p.e91232

2014

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Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

The Journal of chemical physics, 2017-11, Vol.147 (17), p.174106-174106

2017

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Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions

Journal of chemical theory and computation, 2016-07, Vol.12 (7), p.3208-3213

2016

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Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian

The Journal of chemical physics, 2015-03, Vol.142 (11), p.114109-114109

2015

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Structural and Functional Studies of the Modulator NS9283 Reveal Agonist-like Mechanism of Action at α4β2 Nicotinic Acetylcholine Receptors

The Journal of biological chemistry, 2014-09, Vol.289 (36), p.24911-24921

2014

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Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer

The Journal of chemical physics, 2015-09, Vol.143 (11), p.114102-114102

Olsen, Jeppe

2015

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Two Distinct Allosteric Binding Sites at α4β2 Nicotinic Acetylcholine Receptors Revealed by NS206 and NS9283 Give Unique Insights to Binding Activity-associated Linkage at Cys-loop Receptors

The Journal of biological chemistry, 2013-12, Vol.288 (50), p.35997-36006

2013

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ASTRA: Transition-density-matrix approach to molecular ionization

Physical review research, 2023-11, Vol.5 (4), Article 043115

2023

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Acetylcholine-Binding Protein Engineered to Mimic the α4-α4 Binding Pocket in α4β2 Nicotinic Acetylcholine Receptors Reveals Interface Specific Interactions Important for Binding and Activity

Molecular pharmacology, 2015-10, Vol.88 (4), p.697-707

2015

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A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors

The Journal of chemical physics, 2023-07, Vol.159 (4)

2023

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The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

The Journal of chemical physics, 2003-08, Vol.119 (6), p.2963-2971

2003

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General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH

The Journal of chemical physics, 2013-11, Vol.139 (19), p.194106-194106

2013

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Coupled cluster theory on modern heterogeneous supercomputers

Frontiers in chemistry, 2023-06, Vol.11 (N/A), p.1154526

2023

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Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers

Frontiers in chemistry, 2023-08, Vol.11, p.1256510

2023

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Basis-set convergence of the energy in molecular Hartree–Fock calculations

Chemical physics letters, 1999-03, Vol.302 (5), p.437-446

1999

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Engineered α4β2 nicotinic acetylcholine receptors as models for measuring agonist binding and effect at the orthosteric low-affinity α4–α4 interface

Neuropharmacology, 2015-05, Vol.92, p.135-145

2015

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From Teleology to Psychology

Human arenas: an Interdisciplinary journal of psychology, culture, and meaning, 2022-06, Vol.5 (2), p.359-368

Olsen, Jeppe

2022

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A direct method to transform between expansions in the configuration state function and Slater determinant bases

The Journal of chemical physics, 2014-07, Vol.141 (3), p.034112-034112

Olsen, Jeppe

2014

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The accurate determination of molecular equilibrium structures

The Journal of chemical physics, 2001-04, Vol.114 (15), p.6548-6556

2001

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Molecular Electronic-Structure Theory

The CASSCF method: A perspective and commentary

Structure of the human lipid exporter ABCB4 in a lipid environment

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

NBCn1 Increases NH4 + Reabsorption Across Thick Ascending Limbs, the Capacity for Urinary NH4 + Excretion, and Early Recovery from Metabolic Acidosis

Molecular recognition of the neurotransmitter acetylcholine by an acetylcholine binding protein reveals determinants of binding to nicotinic acetylcholine receptors

Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions

Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian

Structural and Functional Studies of the Modulator NS9283 Reveal Agonist-like Mechanism of Action at α4β2 Nicotinic Acetylcholine Receptors

Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer

Two Distinct Allosteric Binding Sites at α4β2 Nicotinic Acetylcholine Receptors Revealed by NS206 and NS9283 Give Unique Insights to Binding Activity-associated Linkage at Cys-loop Receptors

ASTRA: Transition-density-matrix approach to molecular ionization

Acetylcholine-Binding Protein Engineered to Mimic the α4-α4 Binding Pocket in α4β2 Nicotinic Acetylcholine Receptors Reveals Interface Specific Interactions Important for Binding and Activity

A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH

Coupled cluster theory on modern heterogeneous supercomputers

Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers

Basis-set convergence of the energy in molecular Hartree–Fock calculations

Engineered α4β2 nicotinic acetylcholine receptors as models for measuring agonist binding and effect at the orthosteric low-affinity α4–α4 interface

From Teleology to Psychology

A direct method to transform between expansions in the configuration state function and Slater determinant bases

The accurate determination of molecular equilibrium structures

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