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List of works by Sonia Coriani

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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

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