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The relativistic polarization propagator for the calculation of electronic excitations in heavy systems

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084108

Pernpointner, Markus

2014

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The DIRAC code for relativistic molecular calculations

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104

2020

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Core Ionization Initiates Subfemtosecond Charge Migration in the Valence Shell of Molecules

Physical review letters, 2016-08, Vol.117 (9), p.093002-093002, Article 093002

2016

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Fully Relativistic, Comparative Investigation of Gold and Platinum Alkyne Complexes of Relevance for the Catalysis of Nucleophilic Additions to Alkynes

Journal of chemical theory and computation, 2009-10, Vol.5 (10), p.2717-2725

2009

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Gold Catalysis: 1,3-Oxazines by Cyclisation of Allene Amides

Chemistry : a European journal, 2011-05, Vol.17 (20), p.5661-5667

2011

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Ultrafast branching in the excited state of coumarin and umbelliferone

Physical chemistry chemical physics : PCCP, 2013-11, Vol.15 (41), p.17846-17861

2013

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Plasmons in molecules: microscopic characterization based on orbital transitions and momentum conservation

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104101

2014

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A Theoretical DFT-Based and Experimental Study of the Transmetalation Step in Au/Pd-Mediated Cross-Coupling Reactions

Chemistry : a European journal, 2013-11, Vol.19 (45), p.15290-15303

2013

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Relativistic decay widths of autoionization processes: the relativistic FanoADC-Stieltjes method

The Journal of chemical physics, 2015-04, Vol.142 (14), p.144106-144106

2015

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Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters

The Journal of chemical physics, 2014-04, Vol.140 (16), p.161103-161103

2014

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Ensemble and single-molecule studies on fluorescence quenching in transition metal bipyridine-complexes

PloS one, 2013-03, Vol.8 (3), p.e58049-e58049

2013

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The four-component two-particle propagator for the calculation of double-ionization spectra of heavy-element compounds: I. Method

Journal of physics. B, Atomic, molecular, and optical physics, 2010-10, Vol.43 (20), p.205102-205102

Pernpointner, Markus

2010

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A New Insight into Gold(I)-Catalyzed Hydration of Alkynes: Proton Transfer

ChemCatChem, 2010-10, Vol.2 (10), p.1226-1230

2010

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Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator

Chemical physics, 2015-07, Vol.455, p.7-16

2015

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Four-component relativistic calculations of electronic excitations in tris-(allyl)-iridium complex: Influence of spin-orbit coupling on the electronic structure and excitation spectrum

Chemical physics, 2019-07, Vol.523, p.160-171

2019

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Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order

The Journal of chemical physics, 2013-01, Vol.138 (4), p.044107-044107

2013

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A point-charge model for the nuclear quadrupole moment: Coupled-cluster, Dirac–Fock, Douglas–Kroll, and nonrelativistic Hartree–Fock calculations for the Cu and F electric field gradients in CuF

The Journal of chemical physics, 1998-04, Vol.108 (16), p.6722-6738

1998

Volltextzugriff (PDF)

Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin–Orbit Coupling Effects

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1510-1522

2018

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A four-component Fock-space coupled cluster investigation of the XMn(CO)5, (X=Cl, Br and I) photoelectron spectra

Chemical physics, 2017-01, Vol.482, p.339-345

2017

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A four-component quadratic vibronic coupling approach to the Renner–Teller effect in linear triatomic molecules. The $^2\Pi _\frac{1}{2}$, $^2\Pi _\frac{3}{2}$ manifold of BrCN + and ClCN

Journal of physics. B, Atomic, molecular, and optical physics, 2013-06, Vol.46 (12), p.125101

2013

Volltextzugriff (PDF)

A four-component quadratic vibronic coupling approach to the Renner-Teller effect in linear triatomic molecules. The , manifold of BrCN+ and ClCN

Journal of physics. B, Atomic, molecular, and optical physics, 2013-06, Vol.46 (12)

2013

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Interatomic decay of inner-valence ionized states in ArXe clusters: relativistic approach

The Journal of chemical physics, 2013-01, Vol.138 (1), p.014305-014305

2013

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Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling

Chemical physics, 2017-01, Vol.482, p.286-293

2017

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A four-component quadratic vibronic coupling approach to the Renner―Teller effect in linear triatomic molecules. The 2Π1/2, 2Π3/2 manifold of BrCN+ and ClCN

Journal of physics. B, Atomic, molecular, and optical physics, 2013, Vol.46 (12)

2013

Volltextzugriff (PDF)

A four-component Fock-space coupled cluster investigation of the HM(CO)5, (M = Mn, Re) photoelectron spectra

Molecular physics, 2015-11, Vol.113 (22), p.3431-3437

2015

Volltextzugriff (PDF)

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The relativistic polarization propagator for the calculation of electronic excitations in heavy systems

The DIRAC code for relativistic molecular calculations

Core Ionization Initiates Subfemtosecond Charge Migration in the Valence Shell of Molecules

Fully Relativistic, Comparative Investigation of Gold and Platinum Alkyne Complexes of Relevance for the Catalysis of Nucleophilic Additions to Alkynes

Gold Catalysis: 1,3-Oxazines by Cyclisation of Allene Amides

Ultrafast branching in the excited state of coumarin and umbelliferone

Plasmons in molecules: microscopic characterization based on orbital transitions and momentum conservation

A Theoretical DFT-Based and Experimental Study of the Transmetalation Step in Au/Pd-Mediated Cross-Coupling Reactions

Relativistic decay widths of autoionization processes: the relativistic FanoADC-Stieltjes method

Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters

Ensemble and single-molecule studies on fluorescence quenching in transition metal bipyridine-complexes

The four-component two-particle propagator for the calculation of double-ionization spectra of heavy-element compounds: I. Method

A New Insight into Gold(I)-Catalyzed Hydration of Alkynes: Proton Transfer

Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator

Four-component relativistic calculations of electronic excitations in tris-(allyl)-iridium complex: Influence of spin-orbit coupling on the electronic structure and excitation spectrum

Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order

A point-charge model for the nuclear quadrupole moment: Coupled-cluster, Dirac–Fock, Douglas–Kroll, and nonrelativistic Hartree–Fock calculations for the Cu and F electric field gradients in CuF

Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin–Orbit Coupling Effects

A four-component Fock-space coupled cluster investigation of the XMn(CO)5, (X=Cl, Br and I) photoelectron spectra

A four-component quadratic vibronic coupling approach to the Renner–Teller effect in linear triatomic molecules. The $^2\Pi _\frac{1}{2}$, $^2\Pi _\frac{3}{2}$ manifold of BrCN + and ClCN

A four-component quadratic vibronic coupling approach to the Renner-Teller effect in linear triatomic molecules. The , manifold of BrCN+ and ClCN

Interatomic decay of inner-valence ionized states in ArXe clusters: relativistic approach

Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling

A four-component quadratic vibronic coupling approach to the Renner―Teller effect in linear triatomic molecules. The 2Π1/2, 2Π3/2 manifold of BrCN+ and ClCN

A four-component Fock-space coupled cluster investigation of the HM(CO)5, (M = Mn, Re) photoelectron spectra

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