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Journal Articles

Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Nicolai Machholdt Høyer, Magnus Bukhave Johansen, Theo Juncker von Buchwald, Phillip Gustav Iuel Lunøe Dünweber, Lars Henrik Olsen, Frank Jensen, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen

J. Chem. Phys. 161, 184111 (2024)

https://doi.org/10.1063/5.0234183

Published: November 2024

View articletitled, Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

Journal Articles

Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy

Andreas Erbs Hillers-Bendtsen, Frank Jensen, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen

J. Chem. Phys. 160, 104108 (2024)

https://doi.org/10.1063/5.0192388

Published: March 2024

View articletitled, Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy

Journal Articles

High-harmonic spectroscopy of impulsively aligned 1,3-cyclohexadiene: Signatures of attosecond charge migration

Andres Tehlar, Jakob T. Casanova, Andrey Dnestryan, Frank Jensen, Lars Bojer Madsen, Oleg I. Tolstikhin, Hans Jakob Wörner

Struct. Dyn. 11, 014304 (2024)

https://doi.org/10.1063/4.0000227

Published: February 2024

View articletitled, High-harmonic spectroscopy of impulsively aligned 1,3-cyclohexadiene: Signatures of attosecond charge migration

Journal Articles

Polarizable charges in a generalized Born reaction potential

Pier Paolo Poier, Frank Jensen

J. Chem. Phys. 153, 024111 (2020)

https://doi.org/10.1063/5.0012022

Published: July 2020

View articletitled, Polarizable charges in a generalized Born reaction potential

Journal Articles

Probing basis set requirements for calculating hyperfine coupling constants

Philip Jakobsen, Frank Jensen

J. Chem. Phys. 151, 174107 (2019)

https://doi.org/10.1063/1.5128286

Published: November 2019

View articletitled, Probing basis set requirements for calculating hyperfine coupling constants

Includes: Supplementary data

Journal Articles

Including implicit solvation in the bond capacity polarization model

Pier Paolo Poier, Frank Jensen

J. Chem. Phys. 151, 114118 (2019)

https://doi.org/10.1063/1.5120873

Published: September 2019

View articletitled, Including implicit solvation in the bond capacity polarization model

Journal Articles

Structure factors for tunneling ionization rates of molecules: General grid-based methodology and convergence studies

Andrey I. Dnestryan, Oleg I. Tolstikhin, Lars Bojer Madsen, Frank Jensen

J. Chem. Phys. 149, 164107 (2018)

https://doi.org/10.1063/1.5046902

Published: October 2018

View articletitled, Structure factors for tunneling ionization rates of molecules: General grid-based methodology and convergence studies

Journal Articles

Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

Patrick A. Aggelund, Stephan P. A. Sauer, Frank Jensen

J. Chem. Phys. 149, 044117 (2018)

https://doi.org/10.1063/1.5034109

Published: July 2018

View articletitled, Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

Journal Articles

Using valence bond methods to estimate intramolecular basis set superposition errors

Frank Jensen

J. Chem. Phys. 146, 184109 (2017)

https://doi.org/10.1063/1.4983229

Published: May 2017

View articletitled, Using valence bond methods to estimate intramolecular basis set superposition errors

Includes: Supplementary data

Journal Articles

The same number of optimized parameters scheme for determining intermolecular interaction energies

Kasper Kristensen, Patrick Ettenhuber, Janus Juul Eriksen, Frank Jensen, Poul Jørgensen

J. Chem. Phys. 142, 114116 (2015)

https://doi.org/10.1063/1.4915141

Published: March 2015

View articletitled, The same number of optimized parameters scheme for determining intermolecular interaction energies

Journal Articles

Spectroscopy and picosecond dynamics of aqueous NO₂

Ane Riis Gadegaard, Jan Thøgersen, Svend Knak Jensen, Jakob Brun Nielsen, Naresh K. Jena, Michael Odelius, Frank Jensen, Søren Rud Keiding

J. Chem. Phys. 141, 064310 (2014)

https://doi.org/10.1063/1.4892342

Published: August 2014

View articletitled, Spectroscopy and picosecond dynamics of aqueous NO2

Journal Articles

Polarization consistent basis sets. VIII. The transition metals Sc-Zn

Frank Jensen

J. Chem. Phys. 138, 014107 (2013)

https://doi.org/10.1063/1.4773017

Published: January 2013

View articletitled, Polarization consistent basis sets. VIII. The transition metals Sc-Zn

Includes: Supplementary data

Journal Articles

Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr

Frank Jensen

J. Chem. Phys. 136, 114107 (2012)

https://doi.org/10.1063/1.3690460

Published: March 2012

View articletitled, Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr

Includes: Supplementary data

Journal Articles

Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model

David S. Palmer, Volodymyr P. Sergiievskyi, Frank Jensen, Maxim V. Fedorov

J. Chem. Phys. 133, 044104 (2010)

https://doi.org/10.1063/1.3458798

Published: July 2010

View articletitled, Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model

Includes: Supplementary data

Journal Articles

Large Scale Computations in Biological Chemistry

Frank Jensen

AIP Conf. Proc. 1071, 58–61 (2008)

https://doi.org/10.1063/1.3033360

Published: November 2008

View articletitled, Large Scale Computations in Biological Chemistry

Journal Articles

Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

Udo Benedikt, Alexander A. Auer, Frank Jensen

J. Chem. Phys. 129, 064111 (2008)

https://doi.org/10.1063/1.2962973

Published: August 2008

View articletitled, Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

Journal Articles

Optimized Basis Sets for Calculating Spin‐Spin Coupling Constants

Udo Benedikt, Alexander A. Auer, Frank Jensen

AIP Conf. Proc. 963, 183–186 (2007)

https://doi.org/10.1063/1.2836034

Published: December 2007

View articletitled, Optimized Basis Sets for Calculating Spin‐Spin Coupling Constants

Journal Articles

Contracted basis sets for density functional calculations: Segmented versus general contraction

Frank Jensen

J. Chem. Phys. 122, 074111 (2005)

https://doi.org/10.1063/1.1844313

Published: February 2005

View articletitled, Contracted basis sets for density functional calculations: Segmented versus general contraction

Journal Articles

Polarization consistent basis sets. V. The elements Si–Cl

Frank Jensen, Trygve Helgaker

J. Chem. Phys. 121, 3463–3470 (2004)

https://doi.org/10.1063/1.1756866

Published: August 2004

View articletitled, Polarization consistent basis sets. V. The elements Si–Cl

Includes: Supplementary data

Journal Articles

Using force fields methods for locating transition structures

Frank Jensen

J. Chem. Phys. 119, 8804–8808 (2003)

https://doi.org/10.1063/1.1613931

Published: November 2003

View articletitled, Using force fields methods for locating transition structures

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Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy

High-harmonic spectroscopy of impulsively aligned 1,3-cyclohexadiene: Signatures of attosecond charge migration

Polarizable charges in a generalized Born reaction potential

Probing basis set requirements for calculating hyperfine coupling constants

Including implicit solvation in the bond capacity polarization model

Structure factors for tunneling ionization rates of molecules: General grid-based methodology and convergence studies

Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

Using valence bond methods to estimate intramolecular basis set superposition errors

The same number of optimized parameters scheme for determining intermolecular interaction energies

Spectroscopy and picosecond dynamics of aqueous NO₂

Polarization consistent basis sets. VIII. The transition metals Sc-Zn

Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr

Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model

Large Scale Computations in Biological Chemistry

Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

Optimized Basis Sets for Calculating Spin‐Spin Coupling Constants

Contracted basis sets for density functional calculations: Segmented versus general contraction

Polarization consistent basis sets. V. The elements Si–Cl

Using force fields methods for locating transition structures

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