List of works - Florian Weigend

(Ge2P2)2-: a binary analogue of P4 as a precursor to the ternary cluster anion [Cd3(Ge3P)3]3.

scientific article

A Controlled Route to a Luminescent 3 d10 -5 d10 Sulfido Cluster Containing Unique AuCu2 (μ3 -S) Motifs

scientific article published on 24 October 2016

A N-Heterocyclic Carbene-Stabilized Coinage Metal-Chalcogenide Framework with Tunable Optical Properties

scientific article published on 27 September 2017

A Series of Homoleptic Linear Trimethylsilylchalcogenido Cuprates, Argentates and Aurates Cat[Me3SiE-M-ESiMe3] (M = Cu, Ag, Au; E = S, Se)

scientific article published on 16 November 2020

A single-molecule diode.

scientific article

Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure.

scientific article published on 26 July 2011

Accurate Coulomb-fitting basis sets for H to Rn.

scientific article published on 3 January 2006

An Efficient Coupled-Perturbed Kohn-Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals

scientific article published on 22 January 2020

An NHC-phosphinidenyl as a synthon for new group 13/15 compounds.

scientific article published on 22 June 2017

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

scientific article published in May 2013

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

scientific article published on 01 April 2009

Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study

scientific article published on 01 December 2004

Atom-type assignment in molecules and clusters by perturbation theory-A complement to X-ray structure analysis.

scientific article published in June 2005

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

scientific article published on 4 August 2005

Basis-set extensions for two-component spin-orbit treatments of heavy elements

scientific article published on 22 September 2006

Binding energies of CO on gold cluster cations Au n + (n=1-65): a radiative association kinetics study

scientific article published on 01 March 2005

Binding energy and preferred adsorption sites of CO on gold and silver-gold cluster cations: adsorption kinetics and quantum chemical calculations

scientific article published on 01 January 2008

Bis(6-methylene-2,2'-bipyridine)phenylphosphine-A Flexible Ligand for the Construction of Trinuclear Coinage-Metal Complexes.

scientific article

Bistrimethylsilylamide transition-metal complexes as starting reagents in the synthesis of ternary Cd-Mn-Se cluster complexes

scientific article published in August 2010

Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency

scientific article published on 12 December 2017

Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays

scientific article published on 01 May 2017

Chalcogen chemistry of group(IV) closo-dodecaborates, synthesis, theory and coordination chemistry

scientific article published on 01 July 2010

Coinage Metal Complexes of Bis-Alkynyl-Functionalized N-Heterocyclic Carbenes: Reactivity, Photophysical Properties, and Quantum Chemical Investigations.

scientific article published on 25 October 2016

Coordination and oligomerisation of the siloxanephosphane cage compound [P(2){(SiMe(2))(2)O}(3)].

scientific article published in September 2009

Doped semimetal clusters: ternary, intermetalloid anions [Ln@Sn7Bi7]4- and [Ln@Sn4Bi9]4- (Ln = La, Ce) with adjustable magnetic properties

scientific article published on 03 January 2012

Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory.

scientific article published in March 2018

Electron paramagnetic resonance and density-functional theory studies of Cu(II)-bis(oxamato) complexes

scientific article published on 2 July 2008

Error-Balanced Segmented Contracted Basis Sets of Double-ζ to Quadruple-ζ Valence Quality for the Lanthanides

scientific article published on 06 September 2012

Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

scientific article published on 18 July 2019

Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: a systematic and unbiased approach to structures of mixed-metallic clusters

scientific article published in October 2014

GW100: Benchmarking G0W0 for Molecular Systems

scientific article

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

Gold-gold interaction--stannaborate [SnB11H11]2- coordination chemistry

scientific article published on 01 April 2003

Hartree-Fock exchange fitting basis sets for H to Rn.

scientific article published in January 2008

How Photoelectron Spectroscopy and Quantum Chemical Studies Can Help Understanding the Magnetic Properties of Molecules: An Example from the Class of Cu(II)−Bis(oxamato) Complexes

scientific article published on 30 July 2009

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.

scientific article published on 22 November 2013

Ionic-radius-driven selection of the main-group-metal cage for intermetalloid clusters [Ln@Pbx Bi14-x](q-) and [Ln@Pby Bi13-y](q-) (x/q=7/4, 6/3; y/q=4/4, 3/3)

scientific article published on 20 November 2014

Low-Valent Group 14 Phosphinidenide Complexes [({SIDipp}P)2 M] Exhibit P-M pπ-pπ Interaction (M=Ge, Sn, Pb)

scientific article published on 03 December 2019

Luminescence in phosphine-stabilized copper chalcogenide cluster molecules--a comparative study.

scientific article published on 17 September 2015

Magnetic and Optical Properties of Cu(II)−Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies

scientific article published on 15 April 2008

Main Group Metal-Actinide Magnetic Coupling and Structural Response Upon U(4+) Inclusion Into Bi, Tl/Bi, or Pb/Bi Cages

scientific article published on 19 July 2016

Making practical use of the pseudo-element concept: an efficient way to ternary intermetalloid clusters by an isoelectronic Pb(-)-Bi combination

scientific article published on 01 November 2012

Metallfreie N−H‐Bindungsaktivierung mit Phospha‐Wittig Reagenzien**

scientific article published in 2022

Metal‐Free N−H Bond Activation by Phospha‐Wittig Reagents**

scientific article published in 2022

NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework

scientific article published on 21 June 2021

NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory

scientific article published on 28 January 2019

Neutral and cationic main group element cages of germanium(II) with pyrazolyl ligands: solid state structures, DFT calculations and advanced solution NMR investigations.

scientific article published on 19 May 2009

Not Non-Coordinating at All: Coordination Compounds of the Cyclodimethylsiloxanes Dn (D = Me2SiO; n = 6, 7) and Group 2 Metal Cations

scientific article published on 29 October 2019

Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials

scientific article published on 2 November 2015

One-Electron Energies from the Two-Component GW Method

scientific article published in March 2015

Optical properties of trinuclear metal chalcogenolate complexes - room temperature NIR fluorescence in [Cu2Ti(SPh)6(PPh3)2].

scientific article published on 16 January 2017

Ortho-chalcogenostannates as ligands: syntheses, crystal structures, electronic properties, and magnetism of novel compounds containing ternary anionic substructures [M4(mu4-Se)(SnSe4)4]10- (M=Mn, Zn, Cd, Hg), 3(infinity)[[Hg4(mu4-Se)(SnSe4)3]6-], o

scientific article published on 01 October 2004

Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory

scientific article published in 2022

Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds

scientific article published in 2021

Partial double bond character in chalcogen compounds of stanna-closo-dodecaborate

scientific article published on 19 December 2008

Phosphorescence energies of organic light-emitting diodes from spin-flip Tamm-Dancoff approximation time-dependent density functional theory

scientific article published on 18 August 2011

Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory.

scientific article published on December 2014

Quantum chemical treatments of metal clusters.

scientific article published in March 2010

Quantum chemistry calculations for molecules coupled to reservoirs: formalism, implementation, and application to benzenedithiol

scientific article published on 01 May 2007

Quasi-Particle Self-Consistent GW for Molecules

scientific article published on 26 May 2016

RI-MP2: first derivatives and global consistency

article by Florian Weigend & Marco Häser published 13 October 1997 in Theoretical Chemistry Accounts

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

Reactions of mixed silver-gold cluster cations AgmAun + (m+n=4,5,6) with CO: radiative association kinetics and density functional theory computations

scientific article published on 01 September 2006

Red-luminescent biphosphine stabilized 'Cu₁₂S₆' cluster molecules

scientific article published on 7 August 2014

Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

scientific article published on 5 July 2017

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials ⬇️

scientific article published on 01 November 2010

Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods

scientific article published on 14 February 2008

Seminumerical calculation of the Hartree-Fock exchange matrix: application to two-component procedures and efficient evaluation of local hybrid density functionals

scientific article published on 07 January 2012

Silver aggregation caused by Stanna-closo-dodecaborate coordination: syntheses, solid-state structures and theoretical studies

scientific article published on 30 June 2007

Simple but effective: thermally stable Cu-ESiMe3via NHC ligation

scientific article published on 01 May 2015

Size Matters: From Two-Dimensional AuI -TlI Metallopolymers to Molecular Complexes by Simple Variation of the Steric Demand

scientific article published on 18 February 2019

Slow magnetic relaxation in trigonal-planar mononuclear Fe(II) and Co(II) bis(trimethylsilyl)amido complexes--a comparative study.

scientific article

Stabilizing a metalloid {Zn12} unit within a polymetallide environment in [K2Zn20Bi16]6

scientific article published on 12 October 2020

Stepwise synthesis and coordination compound of an inorganic cryptand

scientific article published on 01 January 2007

Structural relaxation in charged metal surfaces and cluster ions

scientific article published in December 2006

Structures and properties of neutral gallium clusters: a theoretical investigation.

scientific article published in July 2011

Structures of small bismuth cluster cations

scientific article published on 01 April 2012

Substantial π-aromaticity in the anionic heavy-metal cluster [Th@Bi<sub>12</sub>]<sup>4</sup>

scientific article published on 07 December 2020

Subtle impact of atomic ratio, charge and lewis basicity on structure selection and stability: the Zintl anion [(La@In2Bi11)(μ-Bi)2(La@In2Bi11)]6-

scientific article published on 20 September 2012

Superatomic Orbitals under Spin-Orbit Coupling

scientific article published on 12 September 2014

Syntheses of the 47 electron clusters [(Cp*Fe)3(mu3-X)2] (X = S, Se) and the First Fe/Sn/Se Heterocubane Cluster [(CpFe)3(SnCl3)(mu3-Se)4] x DME by the use of chalcogenostannate salts

scientific article published in July 2004

Synthesis and Optical Properties of [Cu6E6(SnPh)2(PPh2Et)6] (E = S, Se, Te) Cluster Molecules.

scientific article published on 21 July 2017

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

scientific article published on 01 May 2020

The GW-Method for Quantum Chemistry Applications: Theory and Implementation

scientific article published on 3 December 2012

The chemical space of PbN-nBin and (PbN-nBin)+: A systematic study for N = 3-13.

scientific article published in January 2017

Tuning the Metal/Chalcogen Composition in Copper(I)-Chalcogenide Clusters with Cyclic (Alkyl)(amino)carbene Ligands

scientific article published on 20 February 2019

Turbomole

scientific article (publication date: 8 July 2013)

Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation

scientific article published on 01 January 2015

Understanding of multimetallic cluster growth.

scientific article published on 25 January 2016

Unique manganese phosphorus complex with a Mn5P7 core: synthesis, molecular structure, and magnetic properties

scientific article published on 01 February 2008

Unusual syntheses, structures, and electronic properties of compounds containing ternary, T3-type supertetrahedral M/Sn/S anions [M5Sn(mu3-S)4(SnS4)4](10- (M = Zn, Co).

scientific article

Vibrational circular dichroism spectra for large molecules and molecules with heavy elements.

scientific article

Zinc chalcogenolate complexes as precursors to ZnE and Mn/ZnE (E = S, Se) clusters

scientific article published on 22 February 2012

[(Pb6I8){Mn(CO)5}6](2-): an octahedral (M6X8)-like cluster with inverted bonding

scientific article published on 01 April 2015

[Co@Sn6Sb6]3-: An Off-Center Endohedral 12-Vertex Cluster

article

[V@Ge8As4]3- and [Nb@Ge8As6]3-: encapsulation of electron-poor transition metal atoms

scientific article published on 01 March 2015

{[CuSn5 Sb3 ](2-) }2 : A Dimer of Inhomogeneous Superatoms

scientific article published on 25 August 2016

{μ-PbSe}: a heavy CO homologue as an unexpected ligand

scientific article published on 31 July 2015

List of works by Florian Weigend

(Ge2P2)2-: a binary analogue of P4 as a precursor to the ternary cluster anion [Cd3(Ge3P)3]3.

A Controlled Route to a Luminescent 3 d10 -5 d10 Sulfido Cluster Containing Unique AuCu2 (μ3 -S) Motifs

A N-Heterocyclic Carbene-Stabilized Coinage Metal-Chalcogenide Framework with Tunable Optical Properties

A Series of Homoleptic Linear Trimethylsilylchalcogenido Cuprates, Argentates and Aurates Cat[Me3SiE-M-ESiMe3] (M = Cu, Ag, Au; E = S, Se)

A single-molecule diode.

Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure.

Accurate Coulomb-fitting basis sets for H to Rn.

An Efficient Coupled-Perturbed Kohn-Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals

An NHC-phosphinidenyl as a synthon for new group 13/15 compounds.

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study

Atom-type assignment in molecules and clusters by perturbation theory-A complement to X-ray structure analysis.

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

Basis-set extensions for two-component spin-orbit treatments of heavy elements

Binding energies of CO on gold cluster cations Au n + (n=1-65): a radiative association kinetics study

Binding energy and preferred adsorption sites of CO on gold and silver-gold cluster cations: adsorption kinetics and quantum chemical calculations

Bis(6-methylene-2,2'-bipyridine)phenylphosphine-A Flexible Ligand for the Construction of Trinuclear Coinage-Metal Complexes.

Bistrimethylsilylamide transition-metal complexes as starting reagents in the synthesis of ternary Cd-Mn-Se cluster complexes

Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency

Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays

Chalcogen chemistry of group(IV) closo-dodecaborates, synthesis, theory and coordination chemistry

Coinage Metal Complexes of Bis-Alkynyl-Functionalized N-Heterocyclic Carbenes: Reactivity, Photophysical Properties, and Quantum Chemical Investigations.

Coordination and oligomerisation of the siloxanephosphane cage compound [P(2){(SiMe(2))(2)O}(3)].

Doped semimetal clusters: ternary, intermetalloid anions [Ln@Sn7Bi7]4- and [Ln@Sn4Bi9]4- (Ln = La, Ce) with adjustable magnetic properties

Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory.

Electron paramagnetic resonance and density-functional theory studies of Cu(II)-bis(oxamato) complexes

Error-Balanced Segmented Contracted Basis Sets of Double-ζ to Quadruple-ζ Valence Quality for the Lanthanides

Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: a systematic and unbiased approach to structures of mixed-metallic clusters

GW100: Benchmarking G0W0 for Molecular Systems

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

Gold-gold interaction--stannaborate [SnB11H11]2- coordination chemistry

Hartree-Fock exchange fitting basis sets for H to Rn.

How Photoelectron Spectroscopy and Quantum Chemical Studies Can Help Understanding the Magnetic Properties of Molecules: An Example from the Class of Cu(II)−Bis(oxamato) Complexes

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.

Ionic-radius-driven selection of the main-group-metal cage for intermetalloid clusters [Ln@Pbx Bi14-x](q-) and [Ln@Pby Bi13-y](q-) (x/q=7/4, 6/3; y/q=4/4, 3/3)

Low-Valent Group 14 Phosphinidenide Complexes [({SIDipp}P)2 M] Exhibit P-M pπ-pπ Interaction (M=Ge, Sn, Pb)

Luminescence in phosphine-stabilized copper chalcogenide cluster molecules--a comparative study.

Magnetic and Optical Properties of Cu(II)−Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies

Main Group Metal-Actinide Magnetic Coupling and Structural Response Upon U(4+) Inclusion Into Bi, Tl/Bi, or Pb/Bi Cages

Making practical use of the pseudo-element concept: an efficient way to ternary intermetalloid clusters by an isoelectronic Pb(-)-Bi combination

Metallfreie N−H‐Bindungsaktivierung mit Phospha‐Wittig Reagenzien**

Metal‐Free N−H Bond Activation by Phospha‐Wittig Reagents**

NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework

NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory

Neutral and cationic main group element cages of germanium(II) with pyrazolyl ligands: solid state structures, DFT calculations and advanced solution NMR investigations.

Not Non-Coordinating at All: Coordination Compounds of the Cyclodimethylsiloxanes Dn (D = Me2SiO; n = 6, 7) and Group 2 Metal Cations

Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials

One-Electron Energies from the Two-Component GW Method

Optical properties of trinuclear metal chalcogenolate complexes - room temperature NIR fluorescence in [Cu2Ti(SPh)6(PPh3)2].

Ortho-chalcogenostannates as ligands: syntheses, crystal structures, electronic properties, and magnetism of novel compounds containing ternary anionic substructures [M4(mu4-Se)(SnSe4)4]10- (M=Mn, Zn, Cd, Hg), 3(infinity)[[Hg4(mu4-Se)(SnSe4)3]6-], o

Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory

Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds

Partial double bond character in chalcogen compounds of stanna-closo-dodecaborate

Phosphorescence energies of organic light-emitting diodes from spin-flip Tamm-Dancoff approximation time-dependent density functional theory

Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory.

Quantum chemical treatments of metal clusters.

Quantum chemistry calculations for molecules coupled to reservoirs: formalism, implementation, and application to benzenedithiol

Quasi-Particle Self-Consistent GW for Molecules

RI-MP2: first derivatives and global consistency

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

Reactions of mixed silver-gold cluster cations AgmAun + (m+n=4,5,6) with CO: radiative association kinetics and density functional theory computations

Red-luminescent biphosphine stabilized 'Cu₁₂S₆' cluster molecules

Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials ⬇️

Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods

Seminumerical calculation of the Hartree-Fock exchange matrix: application to two-component procedures and efficient evaluation of local hybrid density functionals

Silver aggregation caused by Stanna-closo-dodecaborate coordination: syntheses, solid-state structures and theoretical studies

Simple but effective: thermally stable Cu-ESiMe3via NHC ligation

Size Matters: From Two-Dimensional AuI -TlI Metallopolymers to Molecular Complexes by Simple Variation of the Steric Demand

Slow magnetic relaxation in trigonal-planar mononuclear Fe(II) and Co(II) bis(trimethylsilyl)amido complexes--a comparative study.

Stabilizing a metalloid {Zn12} unit within a polymetallide environment in [K2Zn20Bi16]6

Stepwise synthesis and coordination compound of an inorganic cryptand

Structural relaxation in charged metal surfaces and cluster ions

Structures and properties of neutral gallium clusters: a theoretical investigation.

Structures of small bismuth cluster cations

Substantial π-aromaticity in the anionic heavy-metal cluster [Th@Bi<sub>12</sub>]<sup>4</sup>

Subtle impact of atomic ratio, charge and lewis basicity on structure selection and stability: the Zintl anion [(La@In2Bi11)(μ-Bi)2(La@In2Bi11)]6-