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List of works by Martin Kaupp

A Heterotopically Chelated Low-Valent Lead Amide1

A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes.

scientific article published on 16 July 2015

A Silylene-Borane Lewis Pair as a Tool for Trapping a Water Molecule: Silanol Formation and Dehydrogenation

scientific article published on 08 March 2019

A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge-Transfer Processes in Conformationally Fluxional Mixed-Valence and Heterobimetallic Complexes

scientific article published on 05 June 2019

A four-parameter system for rationalising the electronic properties of transition metal-radical ligand complexes

scientific article published on 03 July 2020

A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation

scientific article published in March 2008

A heterobimetallic approach to stabilize the elusive disulfur radical trianion ("subsulfide") S2(·3-).

scientific article

A local hybrid functional with wide applicability and good balance between (de)localization and left-right correlation

scientific article published on 22 July 2020

A neutral, monomeric germanium(I) radical

scientific article published on 15 June 2011

A rare uranyl(VI)-alkyl ate complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and its comparison with a homoleptic uranium(VI)-hexaalkyl.

scientific article published on 12 February 2013

A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds

scientific article published in November 2009

A thermochemically competitive local hybrid functional without gradient corrections

scientific article published on 01 January 2007

A trimetallic gold boride complex with a fluxional gold-boron bond

scientific article published on 01 January 2009

Activation of ammonia by a Si=O double bond and formation of a unique pair of sila-hemiaminal and silanoic amide tautomers

scientific article published in May 2010

Activation of tetrafluoropropenes by rhodium(i) germyl and silyl complexes

scientific article published on 01 December 2019

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 Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone

scientific article published on 12 January 2017

An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone.

scientific article published on 12 January 2017

Analysis of Tertiary Phosphanes, Arsanes, and Stibanes as Bridging Ligands in Dinuclear Group 9 Complexes ⬇️

scientific article published on May 9, 2011

Assessment of higher-order spin–orbit effects on electronic g-tensors of d 1 transition-metal complexes by relativistic two- and four-component methods

Asymmetry in the Ligand Coordination Sphere of the [FeFe] Hydrogenase Active Site Is Reflected in the Magnetic Spin Interactions of the Aza-propanedithiolate Ligand

scientific article published on 21 October 2019

Biomimetic [2Fe-2S] clusters with extensively delocalized mixed-valence iron centers

scientific article published on 3 September 2015

Biomimetische [2Fe-2S]-Cluster mit stark delokalisierten gemischtvalenten Eisenzentren

article

Breakdown of Bond Length-Bond Strength Correlation: A Case Study

scientific article published on 01 December 2000

C-H and C-F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO-1234yf

scientific article published on 01 July 2019

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

scientific article published on 01 June 2002

Calculation of zero-field splitting parameters: Comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

scientific article published on 7 August 2006

Can weakly coordinating anions stabilize mercury in its oxidation state +IV?

scientific article published on 01 April 2005

Can zinc really exist in its oxidation state +III?

scientific article published on 11 July 2012

Carboalumination of a chromium–chromium quintuple bond ⬇️

scientific article published on July 1, 2009

Characteristic spin-orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes

scientific article published in August 2009

Characterization of hydrogen-substituted silylium ions in the condensed phase

scientific article published on 01 July 2019

Communication: A non-empirical correlation factor model for the exchange-correlation energy

scientific article published on 01 September 2014

Comparative analysis of electron-density and electron-localization function for dinuclear manganese complexes with bridging boron- and carbon-centered ligands

scientific article published in January 2009

Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin

scientific article published on 01 March 2005

Completing the Heterocubane Family [Cp*AlE]4 (E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4 and Reactivity of [Cp*AlO]4 toward Hydrolysis.

scientific article

Computation of hyperfine tensors for dinuclear Mn(III) Mn(IV) complexes by broken-symmetry approaches: anisotropy transfer induced by local zero-field splitting

scientific article published on 23 November 2011

Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge?

scientific article published on 31 August 2011

Computational studies of EPR parameters for paramagnetic molybdenum complexes. II. Larger MoV systems relevant to molybdenum enzymes.

scientific article published on 29 August 2007

Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systems

scientific article published on 5 April 2007

Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Terms

scientific article published on 25 June 2019

Density Functional Calculations of Electronicg-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

scientific article published in 2000

Density functional calculations of (55)Mn, (14)N and (13)C electron paramagnetic resonance parameters support an energetically feasible model system for the S(2) state of the oxygen-evolving complex of photosystem II.

scientific article published on September 2010

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

scientific article published on 01 January 2007

Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects

scientific article published in March 2002

Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteins

scientific article published on 26 June 2007

Density functional study of electron paramagnetic resonance parameters and spin density distributions of dicopper(I) complexes with bridging azo and tetrazine radical-anion ligands

scientific article published on 01 March 2006

Design of exchange-correlation functionals through the correlation factor approach

scientific article

Development and Implementation of Excited-State Gradients for Local Hybrid Functionals

scientific article published on 11 September 2019

Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores.

scientific article published on September 2017

Diphosphines with Strongly Polarized P−P Bonds: Hybrids between Covalent Molecules and Donor−Acceptor Adducts with Flexible Molecular Structures

scientific article published on 01 August 2009

Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations

scientific article published on 25 February 2021

Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations

scientific article published on 12 August 2015

Electronic structure and reactivity of a [1],[1]disilamolybdenocenophane

scientific article published in March 2010

Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static/Dynamic Polarizabilities

scientific article published on 07 September 2020

Evaluation of a Combination of Local Hybrid Functionals with DFT-D3 Corrections for the Calculation of Thermochemical and Kinetic Data ⬇️

scientific article published on July 27, 2011

Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians.

scientific article published on 18 January 2018

Exciton trapping in pi-conjugated materials: a quantum-chemistry-based protocol applied to perylene bisimide dye aggregates.

scientific article

Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods

scientific article published on 19 November 2021

Formation and Characterization of the Iridium Tetroxide Molecule with Iridium in the Oxidation State +VIII

scholarly article by Yu Gong et al published 5 October 2009 in Angewandte Chemie International Edition

Formation and Characterization of the Iridium Tetroxide Molecule with Iridium in the Oxidation State +VIII

scholarly article by Yu Gong et al published 5 October 2009 in Angewandte Chemie

Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes

scientific article published on 27 October 2017

Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects.

scientific article published on 4 December 2015

From Silylone to an Isolable Monomeric Silicon Disulfide Complex

scientific article published on 06 July 2015

From bis(silylene) and bis(germylene) pincer-type nickel(II) complexes to isolable intermediates of the nickel-catalyzed Sonogashira cross-coupling reaction

scientific article published on 4 October 2013

From local hybrid functionals to "localized local hybrid" potentials: formalism and thermochemical tests

scientific article published on 01 May 2006

From silicon(II)-based dioxygen activation to adducts of elusive dioxasiliranes and sila-ureas stable at room temperature

scientific article published on 30 May 2010

Giant spin-orbit effects on (1)H and (13)C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions.

scientific article published on 26 October 2016

Giant spin-orbit effects on NMR shifts in diamagnetic actinide complexes: guiding the search of uranium(VI) hydride complexes in the correct spectral range.

scientific article published on 28 September 2012

Has AuF7 been made?

scientific article

High-valent technetium fluorides. Does TcF7 exist?

scientific article published on 15 June 2007

Hubbard Trimer with Spin-Orbit Coupling: Hartree-Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian

scientific article published on 12 March 2019

Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory

scientific article published on 25 August 2020

Impact of Molecular Flexibility on Binding Strength and Self-Sorting of Chiral π-Surfaces

scientific article published on 26 May 2011

Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations

scientific article published in 2022

Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections ⬇️

scientific article published on 01 January 2012

Improved access to organo-soluble di- and tetrafluoridochlorate(I)/(III) salts

scientific article published on 27 May 2020

Innenrücktitelbild: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. 7/2017)

scientific article published on 18 January 2017

Inside Back Cover: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. Int. Ed. 7/2017)

scientific article published on 18 January 2017

Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by Brookhart’s Cationic Iridium(III) Pincer Complex

scientific article published on 06 May 2014

Insights from 125Te and 57Fe nuclear resonance vibrational spectroscopy: a [4Fe-4Te] cluster from two points of view

scientific article published on 24 June 2019

Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes.

scientific article published on 24 March 2017

Is Allred's [Hg(cyclam)]3+ a true mercury(III) complex?

scientific article published on 01 January 2008

Jacobsen's catalyst for hydrolytic kinetic resolution: structure elucidation of paramagnetic Co(III) salen complexes in solution via combined NMR and quantum chemical studies

scientific article published on 01 April 2009

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

scientific article published on 28 November 2017

Lessons from the spin-polarization/spin-contamination dilemma of transition-metal hyperfine couplings for the construction of exchange-correlation functionals

scientific article published on 18 October 2018

Local hybrid functionals with an explicit dependence on spin polarization

scientific article

Local hybrid functionals: an assessment for thermochemical kinetics

scientific article published on 01 November 2007

MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence Systems

scientific article published on 22 June 2018

Mechanism of the cooperative Si-H bond activation at Ru-S bonds

scientific article published on 18 May 2015

Metal-Dependent Strengthening and Weakening of M-H and M-C Bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]+ and [MH]+ (M=Mo, Ti).

scientific article published on 26 May 2017

Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystal

scientific article published in November 2010

Molecular mechanical devices based on quinone-pyrrole and quinone-indole dyads: a computational study

scientific article published on 01 April 2006

Neutral penta- and hexacoordinate silicon(IV) complexes containing two bidentate ligands derived from the alpha-amino acids (S)-alanine, (S)-phenylalanine, and (S)-tert-leucine

scientific article published in June 2010

New approaches for the calibration of exchange-energy densities in local hybrid functionals

scientific article published on 15 April 2016

Noncollinear Relativistic Two-Component X2C Calculations of Hyperfine Couplings Using Local Hybrid Functionals. Importance of the High-Density Coordinate Scaling Limit

scientific article published on 30 December 2019

Noncollinear two-component quasirelativistic description of spin interactions in exchange coupled systems. Mapping generalized broken-symmetry states to effective spin Hamiltonians.

scientific article published on 27 January 2018

On ammonia binding to the oxygen-evolving complex of photosystem II: a quantum chemical study

scientific article published on 7 May 2014

On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]+ Complexes (L=C6 H5 , C5 H4 N, CN) towards Methane.

scientific article published in September 2017

On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional

scientific article published on 01 August 2009

Oxidation State +IV in Group 12 Chemistry. Ab Initio Study of Zinc(IV), Cadmium(IV), and Mercury(IV) Fluorides

Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study.

scientific article published on 6 September 2016

Pico-meter resolution structure of the coordination sphere in the metal-binding site in a metalloprotein by NMR

scientific article published on 01 September 2020

Predicting the localized/delocalized character of mixed-valence diquinone radical anions. Toward the right answer for the right reason

scientific article published on 17 October 2012

Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101 - A Solid-State NMR Spectroscopic and DFT Study

scientific article published on 9 January 2018

Protein-cofactor interactions and EPR parameters for the Q(H) quinone binding site of quinol oxidase. A density functional study.

scientific article published in May 2006

Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles

scientific article published on 26 October 2016

Quantum Chemical Study of Trivalent Group 12 Fluorides

Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4.

scientific article

ReSpect: Relativistic spectroscopy DFT program package

scientific article published on 01 May 2020

Reactivity of the Sterically Demanding Siloxanediol Mes2Si(OH)(µ-O)Si(OH)Mes2 Towards Water and Ether Molecules

scientific article

Relativistic Four-Component DFT Calculations of1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model

scientific article (publication date: 9 June 2011)

Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table

scientific article published on 23 June 2020

Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution

scientific article published on 30 September 2015

Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory

scientific article published on 01 February 2004

Relativistic two-component calculations of electronic g-tensors that include spin polarization

scientific article published in December 2005

Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor

scientific article published in February 2006

Revising the highest oxidation states of the 5d elements: the case of iridium(+VII).

scientific article

Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model

scientific article published on 4 August 2006

Spin-orbit-induced anomalous pH-dependence in (1)H NMR spectra of Co(III) amine complexes: a diagnostic tool for structure elucidation

scientific article published in June 2004

Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators

Squaraine Dyes as Efficient Coupling Bridges between Triarylamine Redox Centres ⬇️

scientific article published on November 14, 2011

Stable actinide π complexes of neutral 1,4-diborabenzene

scientific article published on 24 April 2020

Study of relativistic effects on nuclear shieldings using density-functional theory and spin–orbit pseudopotentials

Synthesis and bonding in carbene complexes of an unsymmetrical dilithio methandiide: a combined experimental and theoretical study

scientific article published on 21 October 2013

Synthesis and structure of a ferrocenylboron dication

scientific article published on 31 July 2008

Synthesis, reactivity, and electronic structure of [n]vanadoarenophanes: an experimental and theoretical study

scientific article

Synthesis, structure, and bonding of novel homodinuclear cobalt and nickel borylene complexes

scientific article published on 01 July 2009

Synthesis, structure, and reactivity of borole-functionalized ferrocenes

scientific article published on 06 August 2012

Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei

scientific article published on 30 December 2021

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

scientific article published on 01 May 2020

Taming Silicon Congeners of CO and CO2 : Synthesis of Monomeric SiII and SiIV Chalcogenide Complexes

scientific article published on 10 April 2017

Taming Silicon Congeners of CO and CO2 : Synthesis of Monomeric SiII and SiIV Chalcogenide Complexes.

scientific article published on 10 April 2017

Tetryl-Tetrylene Addition to Phenylacetylene

scientific article published on 17 December 2020

The Cluster Anion Si94

scientific article published on 01 September 1998

The family of ferrocene-stabilized silylium ions: synthesis, 29Si NMR characterization, Lewis acidity, substituent scrambling, and quantum-chemical analyses.

scientific article published on 21 October 2013

The highest oxidation states of the transition metal elements

Towards improved local hybrid functionals by calibration of exchange-energy densities

scientific article published on 01 November 2014

Trigonal Prismatic Structure of Tris(butadiene)molybdenum and Related Complexes Revisited: Diolefin or Metallacyclopentene Coordination?

Understanding Structure Formation in Organolithium Compounds: An Experimental and Quantum-Chemical Approach

Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations

scientific article published on 2 August 2016

Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations

scientific article published in November 2009

Understanding structure and bonding in early actinide 6d(0)5f0 MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d0 analogues.

scientific article published in March 2005

Understanding the EPR parameters of glycine-derived radicals: the case of N-acetylglycyl in the N-acetylglycine single-crystal environment

scientific article published in February 2007

Understanding the conformational dependence of spin-spin coupling constants: through-bond and through-space J(31P,31P) coupling in tetraphosphane-1,4-diides [M(L)x]2[P4R4]

scientific article published on 01 April 2005

Understanding the electon paramagnetic resonance parameters of protein-bound glycyl radicals

scientific article published in February 2007

Unusual silicon coordination polyhedra: non-VSEPR structures of zwitterionic lambda5-Si silicon(IV) complexes with an SiS2N2C or SiS2O2C skeleton

scientific article published on 01 January 2007

Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra

scientific article published on 22 July 2020

What can we learn from the adiabatic connection formalism about local hybrid functionals?

scientific article published on 01 June 2008

Where is the limit of highly fluorinated high-oxidation-state osmium species?

scientific article published on 01 December 2006

Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands

scientific article published in August 2005

[Pb5{Mo(CO)3}2]4-: a complex containing a planar Pb5 unit

scientific article published on 01 March 2005

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