Lista de obras - Sonia Coriani - Dominio Público Uruguay

A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients

article published in 2003

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

artículo científico publicado en 2019

A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction

scientific article published on 01 October 2004

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

artículo científico publicado en 2016

A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption.

artículo científico publicado en 2015

A coupled-cluster study of photodetachment cross sections of closed-shell anions

artículo científico publicado en 2014

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

artículo científico publicado en 2013

A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets

artículo científico publicado en 2008

A study of the valence shell electronic states of pyridazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

article published in 2013

A study of the valence shell electronic structure and photoionisation dynamics of s-triazine

A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

artículo científico publicado en 2022

A theoretical and experimental benchmark study of core-excited states in nitrogen

artículo científico publicado en 2018

Ab initio calculation of magnetic circular dichroism

Ab initio study of the magneto-optical rotation of diastereoisomers

artículo científico publicado en 2008

Accurate calculation and modeling of the adiabatic connection in density functional theory

scientific article published on 01 April 2010

An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties

An IEF-PCM study of solvent effects on the Faraday $${\mathcal{B}}$$ term of MCD

Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS).

artículo científico publicado en 2009

Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence

artículo científico publicado en 2008

Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton–Mouton constants using London atomic orbitals

artículo científico publicado en 2008

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

artículo científico publicado en 2012

Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core-Valence-Separated Equation-of-Motion Coupled-Cluster Methods

scientific article published on 15 February 2019

Capturing Correlation Effects on Photoionization Dynamics

scientific article published on 13 July 2021

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

artículo científico publicado en 2013

Circular and linear magnetic birefringences in xenon at λ = 1064 nm. ⬇️

artículo científico publicado en 2015

Combined density functional/polarizable continuum model study of magnetochiral birefringence: can theory and experiment be brought to agreement?

artículo científico publicado en 2006

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

artículo científico publicado en 2013

Communication: Analytic gradients in the random-phase approximation

artículo científico publicado en 2013

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework.

artículo científico publicado en 2015

Comparison of standard and damped response formulations of magnetic circular dichroism

artículo científico publicado en 2011

Complex polarization propagator calculations of magnetic circular dichroism spectra

artículo científico publicado en 2008

Core-valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

artículo científico publicado en 2019

Correction: Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

artículo científico publicado en 2020

Cotton-Mouton effect and shielding polarizabilities of ethylene: An MCSCF study

article published in 1997

Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon

Coupled cluster investigation of the electric-field-gradient-induced birefringence of H2, N2, C2H2, and CH4

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

artículo científico publicado en 2020

Density dependence of electric properties of binary mixtures of inert gases

Density-functional and electron correlated study of five linear birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric--in gaseous benzene

artículo científico publicado en 2004

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

artículo científico publicado en 2005

Dispersion interactions in density-functional theory: An adiabatic-connection analysis

scientific article published on 01 November 2011

Dynamical photoionization observables of the CS molecule: The role of electron correlation

artículo científico publicado en 2014

Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

artículo científico publicado en 2019

Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

scientific article published in 2022

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

artículo científico publicado en 2020

Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]

scientific article published on 01 October 2016

Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electr

scholarly article published in Journal of Chemical Physics

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

artículo científico publicado en 2021

First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom

From pentalene to dicyclopenta[b,g]naphthalene, or the change towards delocalized structures

artículo científico publicado en 2006

Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories

artículo científico publicado en 2009

Gauge-origin independent magneto-optical activity within coupled cluster response theory

Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model

artículo científico publicado en 2005

Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling

artículo científico publicado en 2008

How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

artículo científico publicado en 2019

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation

scientific article published on 10 October 2019

Identifying the Hamiltonian structure in linear response theory

artículo científico publicado en 2014

Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory

Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

artículo científico publicado en 2020

Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

scientific article published on 01 November 2019

Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

artículo científico publicado en 2014

Linear-scaling implementation of molecular electronic self-consistent field theory

artículo científico publicado en 2007

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

artículo científico publicado en 2007

MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4

MCSCF nuclear magnetic shieldings and spin-rotation constants of 17O in 16O17O16O and 17O16O16O

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

artículo científico publicado en 2020

Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

scientific article published on 01 September 2020

Molecular Dipole Moments within the Incremental Scheme Using the Domain-Specific Basis-Set Approach

artículo científico publicado en 2016

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples

scientific article published on 01 June 2019

Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective.

artículo científico publicado en 2016

Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

artículo científico publicado en 2022

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory

scientific article published on 06 June 2016

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

scientific article published on 01 May 2019

Nonlinear effects in the interaction of time-dependent fields and chiral systems: A computational investigation

artículo científico publicado en 2006

Nuclear spin circular dichroism

artículo científico publicado en 2014

Nuclear spin circular dichroism in fullerenes: a computational study

artículo científico publicado en 2014

On the absolute configuration of chiral 1,4-dihydropyridazines synthesized by organocatalysed reactions.

artículo científico publicado en 2013

On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2

Optical Rotation Calculation of a Highly Flexible Molecule: The Case of Paraconic Acid

artículo científico publicado en 2005

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

Polarizable continuum model study of solvent effects on electronic circular dichroism parameters

artículo científico publicado en 2005

Polypharmacology-Labeled Molecular Networking: An Analytical Technology Workflow for Accelerated Identification of Multiple Bioactive Constituents in Complex Extracts

artículo científico publicado en 2023

Probing Molecular Chirality of Ground and Electronically Excited States in the UV–vis and X-ray Regimes: An EOM-CCSD Study

artículo científico publicado en 2022

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption.

artículo científico publicado en 2017

Publisher’s Note: “A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients” [J. Chem. Phys. 118, 2985 (2003)]

Range-dependent adiabatic connections

artículo científico publicado en 2010

Recent advances in wave function-based methods of molecular-property calculations

artículo científico publicado en 2012

Relation between molecular electronic structure and nuclear spin-induced circular dichroism

artículo científico publicado en 2017

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

article

Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian

artículo científico publicado en 2021

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

artículo científico publicado en 2015

Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

artículo científico publicado en 2018

Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy

Serrulatane diterpenoids from the leaves of Eremophila glabra and their potential as antihyperglycemic drug leads

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

artículo científico publicado en 2021

Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters

artículo científico publicado en 2006

Spatial localization in nuclear spin-induced circular dichroism - a quadratic response function analysis

scientific article published on 01 August 2019

Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges

scientific article published on 01 October 2019

Spin flipping in ring-coupled-cluster-doubles theory

Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography

scientific article published on 08 April 2020

Synthesis, characterization and assignment of the absolute configuration of 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic acid and its esters: a combined experimental and theoretical investigation

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

artículo científico publicado en 2015

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

artículo científico publicado en 2020

Table-Top X-ray Spectroscopy of Benzene Radical Cation

artículo científico publicado en 2020

The A and B Terms of Magnetic Circular Dichroism Revisited

artículo científico publicado en 2008

The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model

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

The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

artículo científico publicado en 2023

The accuracy of ab initio molecular geometries for systems containing second-row atoms

artículo científico publicado en 2005

The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems

artículo científico publicado en 2009

The equilibrium structure of ferrocene

artículo científico publicado en 2006

The nuclear-spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl): An ab initio study

artículo científico publicado en 2006

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

scientific article published on 01 September 2019

UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution

artículo científico publicado en 2018

Variational response-function formulation of vibrational circular dichroism

artículo científico publicado en 2011

Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic calculations

artículo científico publicado en 2020

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

scientific article published on 31 October 2019

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

artículo científico publicado en 2021

Zeeman effect in sulfur monoxide: A tool to probe magnetic fields in star forming regions

artículo científico publicado en 2017

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

artículo científico publicado en 2020

Lista de obras de Sonia Coriani

A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction

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

A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption.

A coupled-cluster study of photodetachment cross sections of closed-shell anions

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

A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets

A study of the valence shell electronic states of pyridazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

A study of the valence shell electronic structure and photoionisation dynamics of s-triazine

A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

A theoretical and experimental benchmark study of core-excited states in nitrogen

Ab initio calculation of magnetic circular dichroism

Ab initio study of the magneto-optical rotation of diastereoisomers

Accurate calculation and modeling of the adiabatic connection in density functional theory

An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties

An IEF-PCM study of solvent effects on the Faraday $${\mathcal{B}}$$ term of MCD

Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS).

Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence

Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton–Mouton constants using London atomic orbitals

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

Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core-Valence-Separated Equation-of-Motion Coupled-Cluster Methods

Capturing Correlation Effects on Photoionization Dynamics

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

Circular and linear magnetic birefringences in xenon at λ = 1064 nm. ⬇️

Combined density functional/polarizable continuum model study of magnetochiral birefringence: can theory and experiment be brought to agreement?

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

Communication: Analytic gradients in the random-phase approximation

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework.

Comparison of standard and damped response formulations of magnetic circular dichroism

Complex polarization propagator calculations of magnetic circular dichroism spectra

Core-valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

Correction: Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

Cotton-Mouton effect and shielding polarizabilities of ethylene: An MCSCF study

Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon

Coupled cluster investigation of the electric-field-gradient-induced birefringence of H2, N2, C2H2, and CH4

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

Density dependence of electric properties of binary mixtures of inert gases

Density-functional and electron correlated study of five linear birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric--in gaseous benzene

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

Dispersion interactions in density-functional theory: An adiabatic-connection analysis

Dynamical photoionization observables of the CS molecule: The role of electron correlation

Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]

Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electr

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom

From pentalene to dicyclopenta[b,g]naphthalene, or the change towards delocalized structures

Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories

Gauge-origin independent magneto-optical activity within coupled cluster response theory

Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model

Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling

How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation

Identifying the Hamiltonian structure in linear response theory

Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory

Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

Linear-scaling implementation of molecular electronic self-consistent field theory

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4

MCSCF nuclear magnetic shieldings and spin-rotation constants of 17O in 16O17O16O and 17O16O16O

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

Molecular Dipole Moments within the Incremental Scheme Using the Domain-Specific Basis-Set Approach

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples

Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective.

Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Nonlinear effects in the interaction of time-dependent fields and chiral systems: A computational investigation

Nuclear spin circular dichroism

Nuclear spin circular dichroism in fullerenes: a computational study

On the absolute configuration of chiral 1,4-dihydropyridazines synthesized by organocatalysed reactions.

On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption.