List of works - Patrick Norman

A Palette of Fluorescent Thiophene-Based Ligands for the Identification of Protein Aggregates.

scientific article

A Polarization Propagator for Nonlinear X-ray Spectroscopies.

scientific article

A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile.

scientific article published on 19 January 2018

A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion.

scientific article published on 27 April 2016

A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

scientific article published on 01 November 2013

A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties

scientific article published on 4 October 2011

A quantum-mechanical perspective on linear response theory within polarizable embedding

scientific article published in June 2017

Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities

scientific article published on 01 May 2019

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

scientific article published on 9 April 2012

Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham study

scientific article published on 10 August 2012

Atomic photoionization cross sections beyond the electric dipole approximation

scientific article published on 01 January 2019

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.

scientific article

Binding Modes and Selectivity of Ruthenium Complexes to Human Telomeric DNA G-Quadruplexes

scientific article published on 14 September 2018

Binding modes of a core-extended metalloporphyrin to human telomeric DNA G-quadruplexes

scientific article published on 01 February 2015

Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations.

scientific article published on 7 March 2018

Bottom-Up Hierarchical Self-Assembly of Chiral Porphyrins through Coordination and Hydrogen Bonds

scientific article published on 14 December 2015

Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

scientific article published in March 2013

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory.

scientific article published in December 2013

Complex excited state polarizabilities in the ADC/ISR framework

scientific article published on 01 August 2020

Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine

scientific article published on 08 July 2010

Complex polarization propagator calculations of magnetic circular dichroism spectra

scientific article published in March 2008

Complex polarization propagator method for calculation of dispersion coefficients of extended pi-conjugated systems: the C6 coefficients of polyacenes and C60.

scientific article published in September 2005

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

scientific article published on 01 June 2014

Cubic nonlinear optical properties of platinum-terminated polyynediyl chains

scientific article

DNA Electronic Circular Dichroism on the Inter-Base Pair Scale: An Experimental-Theoretical Case Study of the AT Homo-Oligonucleotide

scientific article published on 12 January 2015

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

scientific article published on 01 June 2020

Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

scientific article published on 01 March 2014

Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

scientific article

Effects of pi-stacking interactions on the near carbon K-edge x-ray absorption fine structure: a theoretical study of the ethylene pentamer and the phthalocyanine dimer

scientific article published in March 2009

Efficient Calculations of Molecular Linear Response Properties for Spectral Regions

scientific article published in June 2014

Electric and magnetic properties of fullerenes

article published in 1998

Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60

scientific article published on 01 September 2006

Electronic circular dichroism spectra from the complex polarization propagator

scientific article published on 01 April 2007

Elucidating DNA binding of dithienylethenes from molecular dynamics and dichroism spectra

scientific article published on 01 February 2019

Evaluation of low-scaling methods for calculation of phosphorescence parameters

scientific article published on 01 March 2006

Excitation and emission properties of platinum(II) acetylides at high and low concentrations

scientific article published in October 2009

First-order excited state properties in the four-component Hartree-Fock approximation: the excited state electric dipole moments in CsAg and CsAu

scientific article published on 01 February 2007

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins

scientific article published on 15 March 2016

Four-component Hartree-Fock calculations of magnetic-field induced circular birefringence--Faraday effect--in noble gases and dihalogens

scientific article published on 01 February 2005

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

scientific article published in 2021

Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments.

scientific article published on 11 May 2016

Inter-Excited-State Phosphorescence in the Four-Component Relativistic Kohn-Sham Approximation: A Case Study on Lumiflavin

scientific article published on 13 November 2015

K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory

scientific article published on 03 May 2016

Kinetic Monte Carlo simulations of organic ferroelectrics

article

Linear complex polarization propagator in a four-component Kohn-Sham framework.

scientific article published in August 2010

Marine natural products from the deep Pacific as potential non-linear optical chromophores.

scientific article

Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics-response theory study based on the CHARMM force field and density functional theory

scientific article published on 5 September 2011

Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation

scientific article published on 28 April 2010

Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: a theoretical study based on the complex polarization propagator approach

scientific article published in October 2007

Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations

scientific article published in 2001

Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes

scientific article published on 01 March 2013

Nonlinear response theory with relaxation: the first-order hyperpolarizability.

scientific article published in November 2005

Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

scientific article published on 01 June 2019

Nuclear spin circular dichroism

scientific article published on 01 April 2014

On circular dichroism and the separation between chromophore and chiral center: the near carbon K-edge X-ray absorption and circular dichroism spectra of noradrenaline and L-DOPA.

scientific article published in January 2009

On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations.

scientific article

On the evaluation of quadratic response functions at the four-component Hartree-Fock level: nonlinear polarization and two-photon absorption in bromo- and iodobenzene

scientific article published on 01 June 2006

On the interplay between chirality and exciton coupling: a DFT calculation of the circular dichroism in π-stacked ethylene

scientific article published on 19 May 2014

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution.

scientific article published on 26 July 2017

Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder

scientific article

Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory

scientific article published in April 2012

Photoelectron Spectroscopy of Molecules Beyond the Electric Dipole Approximation

scientific article published on 26 September 2019

Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

scientific article

Polarizabilities and van der Waals C6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms

scientific article published in July 2016

Polarization propagator for x-ray spectra

scientific article published on 02 October 2006

Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory

scientific article published on 03 August 2015

QM/MM-MD simulations of conjugated polyelectrolytes: a study of luminescent conjugated oligothiophenes for use as biophysical probes

scientific article published on 30 April 2014

Quadratic response functions in the relativistic four-component Kohn-Sham approximation

scientific article

Quadratic response functions in the time-dependent four-component Hartree-Fock approximation

scientific article published in October 2004

Quantum Mechanics/Molecular Mechanics Density Functional Theory Simulations of the Optical Properties Fingerprinting the Ligand-Binding of Pentameric Formyl Thiophene Acetic Acid in Amyloid-β(1-42)

scientific article published on 27 January 2020

Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases

scientific article published on 26 March 2015

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra

article

Relativistic contributions to single and double core electron ionization energies of noble gases

scientific article published on 01 August 2011

Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric-field gradient at the nucleus: HX (X=F,Cl,Br,I,At) and Br2

Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory

Requirements of first-principles calculations of X-ray absorption spectra of liquid water.

scientific article published on 30 November 2015

Resonance Raman spectra of TNT and RDX using vibronic theory, excited-state gradient, and complex polarizability approximations

scientific article published on 23 July 2012

Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach.

scientific article published on 22 September 2017

Resonant-convergent PCM response theory for the calculation of second harmonic generation in makaluvamines A-V: pyrroloiminoquinone marine natural products from poriferans of genus Zyzzya

scientific article published on 29 January 2015

Resonant-convergent second-order nonlinear response functions at the levels of Hartree-Fock and Kohn-Sham density functional theory

scientific article published in October 2017

Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn–Sham density functional theory level

scientific article published on 14 January 2009

Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

scientific article published on 8 June 2016

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

scientific article published on 12 June 2018

Spectroscopic signatures of topological and diatom-vacancy defects in single-walled carbon nanotubes.

scientific article published in January 2014

Suppressing depolarization by tail substitution in an organic supramolecular ferroelectric

article

TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

scientific article published on 20 February 2015

The A and B Terms of Magnetic Circular Dichroism Revisited

scientific article published on 04 September 2008

The Cotton–Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

Theoretical simulations of clamping levels in optical power limiting

scientific article

Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability.

scientific article published on 11 May 2009

Toward a molecular understanding of the detection of amyloid proteins with flexible conjugated oligothiophenes

scientific article

Tuning the Work Function of Graphene-on-Quartz with a High Weight Molecular Acceptor

Two-photon absorption in the relativistic four-component Hartree–Fock approximation

scientific article published on 15 March 2005

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

scientific article published in 2019

Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations

scientific article published on 30 July 2019

X-ray absorption and natural circular dichroism spectra of C84: A theoretical study using the complex polarization propagator approach

scientific article published on 01 June 2008

X-ray absorption spectrum simulations of hexagonal ice

scientific article published on 01 January 2019

XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions

scientific article published on 06 February 2021

List of works by Patrick Norman

A Palette of Fluorescent Thiophene-Based Ligands for the Identification of Protein Aggregates.

A Polarization Propagator for Nonlinear X-ray Spectroscopies.

A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile.

A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion.

A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties

A quantum-mechanical perspective on linear response theory within polarizable embedding

Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham study

Atomic photoionization cross sections beyond the electric dipole approximation

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.

Binding Modes and Selectivity of Ruthenium Complexes to Human Telomeric DNA G-Quadruplexes

Binding modes of a core-extended metalloporphyrin to human telomeric DNA G-quadruplexes

Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations.

Bottom-Up Hierarchical Self-Assembly of Chiral Porphyrins through Coordination and Hydrogen Bonds

Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory.

Complex excited state polarizabilities in the ADC/ISR framework

Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine

Complex polarization propagator calculations of magnetic circular dichroism spectra

Complex polarization propagator method for calculation of dispersion coefficients of extended pi-conjugated systems: the C6 coefficients of polyacenes and C60.

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

Cubic nonlinear optical properties of platinum-terminated polyynediyl chains

DNA Electronic Circular Dichroism on the Inter-Base Pair Scale: An Experimental-Theoretical Case Study of the AT Homo-Oligonucleotide

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

Effects of pi-stacking interactions on the near carbon K-edge x-ray absorption fine structure: a theoretical study of the ethylene pentamer and the phthalocyanine dimer

Efficient Calculations of Molecular Linear Response Properties for Spectral Regions

Electric and magnetic properties of fullerenes

Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60

Electronic circular dichroism spectra from the complex polarization propagator

Elucidating DNA binding of dithienylethenes from molecular dynamics and dichroism spectra

Evaluation of low-scaling methods for calculation of phosphorescence parameters

Excitation and emission properties of platinum(II) acetylides at high and low concentrations

First-order excited state properties in the four-component Hartree-Fock approximation: the excited state electric dipole moments in CsAg and CsAu

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins

Four-component Hartree-Fock calculations of magnetic-field induced circular birefringence--Faraday effect--in noble gases and dihalogens

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments.

Inter-Excited-State Phosphorescence in the Four-Component Relativistic Kohn-Sham Approximation: A Case Study on Lumiflavin

K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory

Kinetic Monte Carlo simulations of organic ferroelectrics

Linear complex polarization propagator in a four-component Kohn-Sham framework.

Marine natural products from the deep Pacific as potential non-linear optical chromophores.

Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics-response theory study based on the CHARMM force field and density functional theory

Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation

Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: a theoretical study based on the complex polarization propagator approach

Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations

Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes

Nonlinear response theory with relaxation: the first-order hyperpolarizability.

Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

Nuclear spin circular dichroism

On circular dichroism and the separation between chromophore and chiral center: the near carbon K-edge X-ray absorption and circular dichroism spectra of noradrenaline and L-DOPA.

On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations.

On the evaluation of quadratic response functions at the four-component Hartree-Fock level: nonlinear polarization and two-photon absorption in bromo- and iodobenzene

On the interplay between chirality and exciton coupling: a DFT calculation of the circular dichroism in π-stacked ethylene

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution.

Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder

Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory

Photoelectron Spectroscopy of Molecules Beyond the Electric Dipole Approximation

Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

Polarizabilities and van der Waals C6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms

Polarization propagator for x-ray spectra

Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory

QM/MM-MD simulations of conjugated polyelectrolytes: a study of luminescent conjugated oligothiophenes for use as biophysical probes

Quadratic response functions in the relativistic four-component Kohn-Sham approximation

Quadratic response functions in the time-dependent four-component Hartree-Fock approximation

Quantum Mechanics/Molecular Mechanics Density Functional Theory Simulations of the Optical Properties Fingerprinting the Ligand-Binding of Pentameric Formyl Thiophene Acetic Acid in Amyloid-β(1-42)

Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra

Relativistic contributions to single and double core electron ionization energies of noble gases

Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric-field gradient at the nucleus: HX (X=F,Cl,Br,I,At) and Br2

Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory

Requirements of first-principles calculations of X-ray absorption spectra of liquid water.

Resonance Raman spectra of TNT and RDX using vibronic theory, excited-state gradient, and complex polarizability approximations

Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach.

Resonant-convergent PCM response theory for the calculation of second harmonic generation in makaluvamines A-V: pyrroloiminoquinone marine natural products from poriferans of genus Zyzzya