List of works - Frank Jensen

A novel class of bis- and tris-chelate diam(m)inebis(dicarboxylato)platinum(IV) complexes as potential anticancer prodrugs.

scientific article

Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method

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

scientific article published in July 2010

An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

scientific article published on 01 January 2010

Anticancer thiopyrano[2,3-d][1,3]thiazol-2-ones with norbornane moiety. Synthesis, cytotoxicity, physico-chemical properties, and computational studies.

scientific article published on 2 May 2006

Atomic orbital basis sets

Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

scientific article published on 01 May 2008

Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths

scientific article published on 04 September 2012

Chemistry of singlet oxygen--48. Isolation and structure of the primary product of photooxygenation of 3,5-di-t-butyl catechol

scientific article published on 01 September 1987

Christopher S. Foote (1935-2005): Singlet Oxygen

scholarly article by Frank Jensen & Peter R. Ogilby published 7 October 2005 in Angewandte Chemie International Edition

Comprehensive analysis of energy minima of the 20 natural amino acids

scientific article published on 20 August 2014

Conformational Interconversions of Amino Acid Derivatives.

scientific article published on 21 December 2015

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

scientific article published on 01 February 2005

Controlled formation and topologies of thiophenolate-based macrocycles: rings, cylinders and bowls.

scientific article published on 7 November 2005

Cross-trienamines in asymmetric organocatalysis

scientific article published on 30 July 2012

Decay rate measurement of the first vibrationally excited state of MgH+ in a cryogenic Paul trap

scientific article published on 30 July 2013

Describing Anions by Density Functional Theory: Fractional Electron Affinity

scientific article published on 01 September 2010

Describing Molecular Polarizability by a Bond Capacity Model

scientific article published on 10 April 2019

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

scientific article published on 01 July 2018

Duplex and triplex formation of mixed pyrimidine oligonucleotides with stacking of phenyl-triazole moieties in the major groove

scientific article published on 01 July 2011

Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition

scientific article published on 12 May 2016

Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods

scientific article published on 19 August 2013

Enantioselective Formal [4+2] Cycloadditions to 3-Nitroindoles by Trienamine Catalysis: Synthesis of Chiral Dihydrocarbazoles.

scientific article published on 4 December 2015

Enantioselective Organocatalytic Cascade Approach to Different Classes of Benzofused Acetals

scientific article

Force Field Modeling of Amino Acid Conformational Energies

scientific article published on 01 September 2007

Gas-phase action and fluorescence spectroscopy of mass-selected fluorescein monoanions and two derivatives

scientific article published on 30 March 2020

Harmonic Vibrational Analysis in Delocalized Internal Coordinates

scientific article published on 03 December 2010

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

scientific article published in 2024

How Large is the Elephant in the Density Functional Theory Room?

scientific article

Including implicit solvation in the bond capacity polarization model

scientific article published on 01 September 2019

Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems

scientific article published on 01 January 1997

Lifetime measurement of the first vibrationally excited state of MgH + in a cryogenic Paul Trap (CryPTEx)

Local decomposition of imaginary polarizabilities and dispersion coefficients

scientific article published on 20 July 2017

Measurement and laser control of attosecond charge migration in ionized iodoacetylene

scientific article published on 22 October 2015

Method Calibration or Data Fitting?

scientific article published on 10 August 2018

Modeling enzymatic transition states by force field methods

scientific article published in 2009

Modeling the Effect of Solvents on Nonradiative Singlet Oxygen Deactivation: Going beyond Weak Coupling in Intermolecular Electronic-to-Vibrational Energy Transfer

scientific article published on 05 March 2020

Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model

scientific article published on 11 October 2019

Observation of laser-induced electronic structure in oriented polyatomic molecules

scientific article published on 5 May 2015

On the photostability of peptides after selective photoexcitation of the backbone: prompt versus slow dissociation.

scientific article published in August 2014

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

scientific article published on 01 August 2008

Organocatalytic Asymmetric 1,6-Addition/1,4-Addition Sequence to 2,4-Dienals for the Synthesis of Chiral Chromans

scientific article published on 27 May 2015

Overview of theoretical and computational methods applied to the oxygen-organic molecule photosystem.

scientific article

Photomagnetic Switching of Heterometallic Complexes [M(dmf)4(H2O)3(μ-CN)Fe(CN)5]⋅H2O (M=Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory

scientific article published on 01 June 2010

Polarizable charges in a generalized Born reaction potential

scientific article published on 01 July 2020

Polarization consistent basis sets. 4: the elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

scientific article published on 18 April 2007

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

scientific article published on 01 August 2004

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

scientific article published on March 21, 2012

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

scientific article published on 01 January 2013

Polarization consistent basis sets: Principles

Predicting large-scale conformational changes in proteins using energy-weighted normal modes.

scientific article

Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods

scientific article published on 26 April 2021

Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach

scientific article published on 12 December 2018

Probing basis set requirements for calculating hyperfine coupling constants

scientific article published on 01 November 2019

Probing the Importance of Charge Flux in Force Field Modeling

scientific article published on 21 June 2017

Pyrrolo-annelated tetrathiafulvalenes: the parent systems

scientific article

Reactivity of α,ω-Dihydrofluoropolyethers toward OH Predicted by Multiconformer Transition State Theory and the Interacting Quantum Atoms Approach

scientific article published on 03 April 2020

Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets

scientific article published on 08 December 2020

Ring Strain Effects on the Interconversion of Intermediates in the Reaction of Organic Sulfides with Singlet Oxygen

scientific article published on 01 June 1996

Role of Multi-Electron Effects in the Asymmetry of Strong-Field Ionization and Fragmentation of Polar Molecules: The Methyl Halide Series.

scientific article published on 13 November 2015

Searching Peptide Conformational Space

scientific article published on 26 May 2011

Searching the Force Field Electrostatic Multipole Parameter Space

scientific article published on 29 February 2016

Segmented contracted basis sets optimized for nuclear magnetic shielding

scientific article published on 04 December 2014

Solvent-dependent singlet oxygen lifetimes: temperature effects implicate tunneling and charge-transfer interactions

scientific article published on 01 August 2016

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

scientific article published on 01 October 2018

Supramolecular receptor design: anion-triggered binding of C60

scientific article published on 01 October 2006

Synthesis and Inhibiting Activity of Some 4-Hydroxycoumarin Derivatives on HIV-1 Protease ⬇️

scientific article published on July 26, 2011

Synthesis of 5-(1,2,3-triazol-4-yl)-2'-deoxyuridines by a click chemistry approach: stacking of triazoles in the major groove gives increased nucleic acid duplex stability

scientific article published in November 2007

Synthesis of ent-BE-43547A1 reveals a potent hypoxia-selective anticancer agent and uncovers the biosynthetic origin of the APD-CLD natural products. ⬇️

scientific article

Synthesis, computational study and cytotoxic activity of new 4-hydroxycoumarin derivatives.

scientific article

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space

scientific article published in December 2014

The Basis Set Convergence of Spin-Spin Coupling Constants Calculated by Density Functional Methods.

scientific article

The accuracy of local MP2 methods for conformational energies

The dipole moment of carbon monoxide

The magnitude of pseudo-potential errors for bond distances and vibrational frequencies

article

The magnitude of pseudo-potential errors for density functional calculations

The primary photo-dissociation dynamics of amino acids in aqueous solution: breaking the Cα-bond

scientific article published on 13 January 2020

The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation

scientific article published on 01 April 2019

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

scientific article published in March 2015

The walk rearrangement in bicyclo[2.1.0]pent-2-ene. An MCSCF study

article published in 1989

Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins.

scientific article published on 20 October 2015

Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers: Exploring the Domain of Resonant Energy Transfer at 1 eV

scientific article published on 20 February 2019

Two classes of alongside charge-transfer interactions defined in one [2]catenane

scientific article published on 18 May 2007

Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets

scientific article published on 01 March 2014

Using valence bond methods to estimate intramolecular basis set superposition errors

article

List of works by Frank Jensen

A novel class of bis- and tris-chelate diam(m)inebis(dicarboxylato)platinum(IV) complexes as potential anticancer prodrugs.

Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method

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

An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

Anticancer thiopyrano[2,3-d][1,3]thiazol-2-ones with norbornane moiety. Synthesis, cytotoxicity, physico-chemical properties, and computational studies.

Atomic orbital basis sets

Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths

Chemistry of singlet oxygen--48. Isolation and structure of the primary product of photooxygenation of 3,5-di-t-butyl catechol

Christopher S. Foote (1935-2005): Singlet Oxygen

Comprehensive analysis of energy minima of the 20 natural amino acids

Conformational Interconversions of Amino Acid Derivatives.

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

Controlled formation and topologies of thiophenolate-based macrocycles: rings, cylinders and bowls.

Cross-trienamines in asymmetric organocatalysis

Decay rate measurement of the first vibrationally excited state of MgH+ in a cryogenic Paul trap

Describing Anions by Density Functional Theory: Fractional Electron Affinity

Describing Molecular Polarizability by a Bond Capacity Model

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

Duplex and triplex formation of mixed pyrimidine oligonucleotides with stacking of phenyl-triazole moieties in the major groove

Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition

Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods

Enantioselective Formal [4+2] Cycloadditions to 3-Nitroindoles by Trienamine Catalysis: Synthesis of Chiral Dihydrocarbazoles.

Enantioselective Organocatalytic Cascade Approach to Different Classes of Benzofused Acetals

Force Field Modeling of Amino Acid Conformational Energies

Gas-phase action and fluorescence spectroscopy of mass-selected fluorescein monoanions and two derivatives

Harmonic Vibrational Analysis in Delocalized Internal Coordinates

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

How Large is the Elephant in the Density Functional Theory Room?

Including implicit solvation in the bond capacity polarization model

Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems

Lifetime measurement of the first vibrationally excited state of MgH + in a cryogenic Paul Trap (CryPTEx)

Local decomposition of imaginary polarizabilities and dispersion coefficients

Measurement and laser control of attosecond charge migration in ionized iodoacetylene

Method Calibration or Data Fitting?

Modeling enzymatic transition states by force field methods

Modeling the Effect of Solvents on Nonradiative Singlet Oxygen Deactivation: Going beyond Weak Coupling in Intermolecular Electronic-to-Vibrational Energy Transfer

Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model

Observation of laser-induced electronic structure in oriented polyatomic molecules

On the photostability of peptides after selective photoexcitation of the backbone: prompt versus slow dissociation.

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

Organocatalytic Asymmetric 1,6-Addition/1,4-Addition Sequence to 2,4-Dienals for the Synthesis of Chiral Chromans

Overview of theoretical and computational methods applied to the oxygen-organic molecule photosystem.

Photomagnetic Switching of Heterometallic Complexes [M(dmf)4(H2O)3(μ-CN)Fe(CN)5]⋅H2O (M=Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory

Polarizable charges in a generalized Born reaction potential

Polarization consistent basis sets. 4: the elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

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

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

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

Polarization consistent basis sets: Principles

Predicting large-scale conformational changes in proteins using energy-weighted normal modes.

Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods

Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach

Probing basis set requirements for calculating hyperfine coupling constants

Probing the Importance of Charge Flux in Force Field Modeling

Pyrrolo-annelated tetrathiafulvalenes: the parent systems

Reactivity of α,ω-Dihydrofluoropolyethers toward OH Predicted by Multiconformer Transition State Theory and the Interacting Quantum Atoms Approach

Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets

Ring Strain Effects on the Interconversion of Intermediates in the Reaction of Organic Sulfides with Singlet Oxygen

Role of Multi-Electron Effects in the Asymmetry of Strong-Field Ionization and Fragmentation of Polar Molecules: The Methyl Halide Series.

Searching Peptide Conformational Space

Searching the Force Field Electrostatic Multipole Parameter Space

Segmented contracted basis sets optimized for nuclear magnetic shielding

Solvent-dependent singlet oxygen lifetimes: temperature effects implicate tunneling and charge-transfer interactions

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

Supramolecular receptor design: anion-triggered binding of C60

Synthesis and Inhibiting Activity of Some 4-Hydroxycoumarin Derivatives on HIV-1 Protease ⬇️

Synthesis of 5-(1,2,3-triazol-4-yl)-2'-deoxyuridines by a click chemistry approach: stacking of triazoles in the major groove gives increased nucleic acid duplex stability

Synthesis of ent-BE-43547A1 reveals a potent hypoxia-selective anticancer agent and uncovers the biosynthetic origin of the APD-CLD natural products. ⬇️

Synthesis, computational study and cytotoxic activity of new 4-hydroxycoumarin derivatives.

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space

The Basis Set Convergence of Spin-Spin Coupling Constants Calculated by Density Functional Methods.

The accuracy of local MP2 methods for conformational energies

The dipole moment of carbon monoxide

The magnitude of pseudo-potential errors for bond distances and vibrational frequencies

The magnitude of pseudo-potential errors for density functional calculations

The primary photo-dissociation dynamics of amino acids in aqueous solution: breaking the Cα-bond

The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation

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