Martin Kaupp

Technische Universität Berlin

Germany

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Articles (21)

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2023

Collaborators (4)

Kenneth Ruud

Professor

University of Tromsø

NORWAY

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Vladimir Pelmentschikov

Humboldt-Universität zu Berlin Institut für Chemie

GERMANY

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Marc Reimann

University of Innsbruck

AUSTRIA

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Martin Oestreich

Professor

Technische Universität Berlin

GERMANY

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Martin Kaupp

Research Interests

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Articles (21)

X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency

Isolation of halogen-substituted silylium ions

Coexistence of Metallocene Cations and Anions

“Beyond-Zero-Sum” Range-Separated Local Hybrid Functional with Improved Dynamical Correlation

The Fluoride Ion Affinity Revisited: Do We Need the Anchor‐Point Approach?

Solvent-Dependent Reactivity of Fe(CO)5 under Superacidic and Oxidative Conditions

Benchmark of Density Functional Theory in the Prediction of 13C Chemical Shielding Anisotropies for Anisotropic Nuclear Magnetic Resonance-Based Structural Elucidation

Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals

First-principles paramagnetic NMR of a challenging Fe(v) bis(imido) complex: a case for novel density functionals beyond the zero-sum game

Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts

Suppressing the gauge problem in local hybrid functionals without a calibration function: The choice of local mixing function

Bimetallic Carbonyl Complexes Based on Iridium and Rhodium: Useful Tools for Hydrodefluorination Reactions

A 2,2‐Difluoroimidazolidine Derivative for Deoxyfluorination Reactions: Mechanistic Insights by Experimental and Computational Studies

Toward a correct treatment of core properties with local hybrid functionals

A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals

Strong-correlation density functionals made simple

Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required

Hydrogen Bonding in Platinum Indolylphosphine Polyfluorido and Fluorido Complexes

Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States

Hydrogen and Halogen Bonding to Au(I) Fluorido Complexes

Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark

Collaborators (4)

Kenneth Ruud

Vladimir Pelmentschikov

Marc Reimann

Martin Oestreich

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