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Christof Hattig

Professor

Ruhr-Universität Bochum

Germany

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About

Christof Hattig is a Professor at Ruhr-Universität Bochum, Germany. His research focuses on theoretical and computational chemistry, particularly in electronic spectra simulations, excited-state methods, and solvent effects. Recent work includes studies on the photoacidity of organic compounds, acid pKa predictions, and interactions of materials in various solvent environments.

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Collaborators (6)

Rochus Schmid

Ruhr-Universität Bochum

GERMANY

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Heiko Wende

Professor

Universität Duisburg-Essen

GERMANY

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Stefan M. Kast

Technische Universität Dortmund

GERMANY

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Masanari Nagasaka

助教/Assistant Professor

分子科学研究所/Institute for Molecular Science

JAPAN

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Ansgar Pausch

NETHERLANDS

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Stephan N. Steinmann

Directeur de recherche

CNRS

FRANCE

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Christof Hattig

Research Interests

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About

Articles (20)

Comparison of the solvation models COSMO and EC-RISM for the prediction of photoacidity in aqueous solution

Gradients of Ground and Excited States for CC2 and ADC(2) in Polarizable Continuum and Atomistic Embeddings within a Generalized PTED Coupling Scheme

Mechanistic and Structural Insights into the Liquid-Phase Oxidation of Cyclohexane over LaCo<sub><b>0.7</b></sub>Fe<sub><b>0.3</b></sub>O<sub><b>3</b></sub> Perovskite Nanoparticles

Oxygen evolution reaction on IrO2(110) is governed by Walden-type mechanisms

Synthesis, Characterization, and Electrochemical Properties of Tri‐ and Tetranuclear Co<sup>III</sup>‐Oxo Complexes

Data For Main Figures

Quantum Chemical Study on the Evolution of Sulfur Functional Groups during Char Burnout

Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water

Mind the gaps: what the STGABS27 set can teach about second-order excited state methods, solvent models, and charge transfer

Surface hopping simulations reveal deactivation pathways of a charge transfer system with planarizing and twisting motion

Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study

Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding

Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2

Prediction of acid pKa values in the solvent acetone based on COSMO‐RS

Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations

Interactions of water and short-chain alcohols with CoFe2O4(001) surfaces at low coverages

Solvent Effects in the Ultraviolet and X-ray Absorption Spectra of Pyridazine in Aqueous Solution

Structure and Reactivity of Pristine and Reduced Spinel CoFe2O4 (001)/(100) Surfaces

How Nitrogen Doping Affects Hydrogen Spillover on Carbon-Supported Pd Nanoparticles: New Insights from DFT

Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method

Collaborators (6)

Rochus Schmid

Heiko Wende

Stefan M. Kast

Masanari Nagasaka

Ansgar Pausch

Stephan N. Steinmann

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