Lista de obras - Stephan P. A. Sauer - Dominio Público Uruguay

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

artículo científico publicado en 2022

An isofagomine analogue with an amidine at the pseudoanomeric position

artículo científico publicado en 2011

Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals.

artículo científico publicado en 2009

Anion binding by biotin[6]uril in water

artículo científico publicado en 2015

Atomic partition of the optical rotatory power of methylhydroperoxide.

artículo científico publicado en 2008

Azadioxatriangulenium and Diazaoxatriangulenium: Quantum Yields and Fundamental Photophysical Properties

artículo científico publicado en 2017

Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD

scientific article published on 01 October 2010

Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

artículo científico publicado en 2020

Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons.

artículo científico publicado en 2009

Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide.

artículo científico publicado en 2011

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

article

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

article published in 2010

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

artículo científico publicado en 2014

Communication: Rotational g-factor and spin-rotation constant of CH+ ⬇️

artículo científico publicado el 7 de noviembre de 2010

Computational Prediction of 1 H and 13 C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation

scientific article published on 07 December 2018

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

artículo científico publicado en 2020

Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts

artículo científico publicado en 2011

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

Directional characteristics of the moments of the dipole-oscillator-strength distribution of molecules: H2 and H2O

artículo científico publicado en 1993

Directional dependence of the mean excitation energy and spectral moments of the dipole oscillator strength distribution of glycine and its zwitterion

artículo científico publicado en 2006

Effective potential energy curves of the ground electronic state of CH+.

artículo científico publicado en 2013

Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods.

artículo científico publicado en 2012

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

scientific article published on 21 October 2011

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.

artículo científico publicado en 2013

Exploring the relationship between the conformation and pKa: can a pKa value be used to determine the conformational equilibrium?

artículo científico publicado en 2015

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

artículo científico publicado en 2011

Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds.

artículo científico publicado en 2012

Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory

artículo científico publicado en 2007

Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles.

artículo científico publicado en 2013

Heterobimetallic nitride complexes from terminal chromium(V) nitride complexes: hyperfine coupling increases with distance

artículo científico publicado en 2011

Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels.

artículo científico publicado en 2016

Insight into the Mechanism of the Initial Reaction of an OH Radical with DNA/RNA Nucleobases: A Computational Investigation of Radiation Damage

artículo científico publicado en 2015

Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes

artículo científico publicado en 2005

Kinetics and Thermodynamics of the Reaction between the (•)OH Radical and Adenine: A Theoretical Investigation.

artículo científico publicado en 2015

Mean excitation energies and energy deposition characteristics of bio-organic molecules.

artículo científico publicado en 2010

Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo-Switch in Cucurbiturils.

artículo científico publicado en 2017

NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin-spin coupling

scientific article published on 16 September 2020

Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 8--monocycloalkanes.

artículo científico publicado en 2004

Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies

artículo científico publicado en 2019

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study

artículo científico publicado en 2012

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods

scientific article published on 01 July 2011

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding.

artículo científico publicado en 2008

On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane: Deviation from a Karplus-like Shape.

artículo científico publicado en 2006

On the Unexpected Accuracy of the M06L Functional in the Calculation of 1JFC Spin–Spin Coupling Constants

scientific article published on 09 November 2021

On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoroethyne

artículo científico publicado en 2012

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

artículo científico publicado en 2012

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants.

artículo científico publicado en 2015

Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-Zn

scientific article published on 29 November 2011

Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

scientific article published on 01 August 2010

Pople Style Basis Sets for the Calculation of NMR Spin-Spin Coupling Constants: the 6-31G-J and 6-311G-J Basis Sets

scientific article published on 09 November 2011

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

scientific article published on 01 April 2009

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants

scientific article published on 01 December 2018

Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2- and [IrF6 ]2.

artículo científico publicado en 2017

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

artículo científico publicado en 2015

Structural trends of77Se1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes

artículo científico publicado en 2010

Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones

artículo científico publicado en 2012

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The Effect of Solvation on the Radiation Damage Rate Constants for Adenine

artículo científico publicado en 2016

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

artículo científico publicado en 2020

The anomalous deuterium isotope effect in the NMR spectrum of methane: an analysis in localized molecular orbitals

artículo científico publicado en 2008

The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2 O2 , H2 S2 , H2 Se2 , and H2 Te2

artículo científico publicado en 2018

The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra.

artículo científico publicado en 2005

Theoretical study of the NMR chemical shift of Xe in supercritical condition

artículo científico publicado en 2018

Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

Two-photon absorption cross sections: an investigation of the accuracy of calculated absolute and relative values

scientific article published on 01 March 2006

Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory

artículo científico publicado en 2013

Z-dependence of mean excitation energies for second and third row atoms and their ions

artículo científico publicado en 2018

Lista de obras de Stephan P. A. Sauer

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

An isofagomine analogue with an amidine at the pseudoanomeric position

Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals.

Anion binding by biotin[6]uril in water

Atomic partition of the optical rotatory power of methylhydroperoxide.

Azadioxatriangulenium and Diazaoxatriangulenium: Quantum Yields and Fundamental Photophysical Properties

Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD

Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons.

Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide.

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

Communication: Rotational g-factor and spin-rotation constant of CH+ ⬇️

Computational Prediction of 1 H and 13 C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation

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

Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts

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

Directional characteristics of the moments of the dipole-oscillator-strength distribution of molecules: H2 and H2O

Directional dependence of the mean excitation energy and spectral moments of the dipole oscillator strength distribution of glycine and its zwitterion

Effective potential energy curves of the ground electronic state of CH+.

Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods.

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.

Exploring the relationship between the conformation and pKa: can a pKa value be used to determine the conformational equilibrium?

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds.

Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory

Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles.

Heterobimetallic nitride complexes from terminal chromium(V) nitride complexes: hyperfine coupling increases with distance

Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels.

Insight into the Mechanism of the Initial Reaction of an OH Radical with DNA/RNA Nucleobases: A Computational Investigation of Radiation Damage

Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes

Kinetics and Thermodynamics of the Reaction between the (•)OH Radical and Adenine: A Theoretical Investigation.

Mean excitation energies and energy deposition characteristics of bio-organic molecules.

Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo-Switch in Cucurbiturils.

NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin-spin coupling

Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 8--monocycloalkanes.

Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding.

On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane: Deviation from a Karplus-like Shape.

On the Unexpected Accuracy of the M06L Functional in the Calculation of <sup>1</sup><i>J</i><sub>FC</sub> Spin–Spin Coupling Constants

On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoroethyne

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants.

Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-Zn

Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

Pople Style Basis Sets for the Calculation of NMR Spin-Spin Coupling Constants: the 6-31G-J and 6-311G-J Basis Sets

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants

Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2- and [IrF6 ]2.

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

Structural trends of77Se1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes

Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones

The Dalton quantum chemistry program system

The Effect of Solvation on the Radiation Damage Rate Constants for Adenine

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

The anomalous deuterium isotope effect in the NMR spectrum of methane: an analysis in localized molecular orbitals

The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2 O2 , H2 S2 , H2 Se2 , and H2 Te2

The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra.

Theoretical study of the NMR chemical shift of Xe in supercritical condition

Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

Two-photon absorption cross sections: an investigation of the accuracy of calculated absolute and relative values

Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory

Z-dependence of mean excitation energies for second and third row atoms and their ions