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Authors whose works are in public domain in at least one jurisdiction

List of works by Sonia Coriani

1-50 of 125 results

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

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

scientific article published on January 2012

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

scientific article published in December 2008

The equilibrium structure of ferrocene

scientific article published in January 2006

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

scientific article published in April 2007

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

scientific article published in March 2007

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

scientific article published in January 2005

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

scientific article published on April 9, 2012

Complex polarization propagator calculations of magnetic circular dichroism spectra

scientific article published in March 2008

Communication: Analytic gradients in the random-phase approximation

scientific article

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

scientific article published on 01 February 2005

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

scientific article published in August 2008

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

scientific article published in November 2004

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

article published in 1997

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

scientific article published on 01 May 2020

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

scientific article

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

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

scientific article published in December 2006

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

scientific article published on 6 July 2009

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

scientific article

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

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

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

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

article published in 2003

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

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

scientific article published in November 2015

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

scientific article published on 9 February 2009

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

scientific article

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

scientific article published on 01 April 2010

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

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

Nuclear spin circular dichroism

scientific article published on 01 April 2014

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

scientific article published on 01 November 2005

Variational response-function formulation of vibrational circular dichroism

scientific article published on 31 January 2011

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

scientific article published on 01 March 2009

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

scientific article published on December 2014

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

article published in 2013

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

scientific article published on 01 May 2020

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

scientific article published in June 2005

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

scientific article published on 10 December 2008

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

Identifying the Hamiltonian structure in linear response theory

scientific article published in June 2014

Nuclear spin circular dichroism in fullerenes: a computational study

scientific article published on December 14, 2014

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

scientific article

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

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

scientific article published on 01 October 2008

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.

scientific article published on 27 April 2016