Christof Hättig (C Hättig)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 27

Top Topics

Aqueous Solution

Density Functional Theory

Structure Activity Relationship

Top Venues

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. A

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Niklas Sülzner, Christof Hättig
Role of Singles Amplitudes in ADC(2) and CC2 for Low-Lying Electronically Excited States. Journal of chemical theory and computation 20 (6) (2024)
Niklas Sülzner, Christof Hättig
Role of Singles Amplitudes in ADC(2) and CC2 for Low-Lying Electronically Excited States. Journal of chemical theory and computation (2024)
Niklas Sülzner, Christof Hättig
Computational investigation of explicit solvent effects and specific interactions of hydroxypyrene photoacids in acetone, DMSO, and water. Physical chemistry chemical physics : PCCP (2023)
Josefine H Andersen, Sonia Coriani, Christof Hättig
Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory. Journal of chemical theory and computation (2023)
Ali Ghiami-Shomami, Christof Hättig
Performance of the COSMO solvation model for photoacidity and basicity in water. Journal of computational chemistry (2023)
Josefine H Andersen, Christof Hättig, Sonia Coriani, Petr Štěpánek
Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism. Physical chemistry chemical physics : PCCP (2023)
Shota Tsuru, Bikramjit Sharma, Dominik Marx, Christof Hättig
Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study. Journal of chemical theory and computation (2023)
Yannick J Franzke, Christof Holzer, Josefine H Andersen, Tomislav Begušić, Florian Bruder, Sonia Coriani, Fabio Della Sala, Eduardo Fabiano, Daniil A Fedotov, Susanne Fürst, Sebastian Gillhuber, Robin Grotjahn, Martin Kaupp, Max Kehry, Marjan Krstić, Fabian Mack, Sourav Majumdar, Brian D Nguyen, Shane M Parker, Fabian Pauly, Ansgar Pausch, Eva Perlt, Gabriel S Phun, Ahmadreza Rajabi, Dmitrij Rappoport, Bibek Samal, Tim Schrader, Manas Sharma, Enrico Tapavicza, Robert S Treß, Vamsee K Voora, Artur Wodyński, Jason M Yu, Benedikt Zerulla, Filipp Furche, Christof Hättig, Marek Sierka, David P Tew, Florian Weigend
TURBOMOLE: Today and Tomorrow. Journal of chemical theory and computation (2023)
Arjeta Rushiti, Tobias Falk, Martin Muhler, Christof Hättig
Interactions of water and short-chain alcohols with CoFe 2 O 4 (001) surfaces at low coverages. Physical chemistry chemical physics : PCCP 24 (38) (2022)
Robert S Treß, Christof Hättig, Sebastian Höfener
Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations. Journal of chemical theory and computation 18 (3) (2022)
Niklas Sülzner, Julia Haberhauer, Christof Hättig, Arnim Hellweg
Prediction of acid pK a values in the solvent acetone based on COSMO-RS. Journal of computational chemistry 43 (15) (2022)
Robert S Treß, Jing Liu, Christof Hättig, Sebastian Höfener
Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding. The Journal of chemical physics 157 (20) (2022)
Niklas Sülzner, Christof Hättig
Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2. The journal of physical chemistry. A 126 (35) (2022)
Shota Tsuru, Bikramjit Sharma, Masanari Nagasaka, Christof Hättig
Solvent Effects in the Ultraviolet and X-ray Absorption Spectra of Pyridazine in Aqueous Solution. The journal of physical chemistry. A 125 (33) (2021)
Alireza Marefat Khah, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Jacob Kongsted, Christof Hättig
Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials. Journal of chemical theory and computation 16 (3) (2020)
Alireza Marefat Khah, Peter Reinholdt, Patrick Nuernberger, Jacob Kongsted, Christof Hättig
Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation. Journal of chemical theory and computation 16 (8) (2020)
Sarah Karbalaei Khani, Alireza Marefat Khah, Christof Hättig
Comparison of Reaction Field Schemes for Coupling Continuum Solvation Models with Wave Function Methods for Excitation Energies. Journal of chemical theory and computation 16 (7) (2020)
Simone Ghidinelli, Giovanna Longhi, Sergio Abbate, Christof Hättig, Sonia Coriani
Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study. The journal of physical chemistry. A 125 (1) (2020)
Özlem Yönder, Gunnar Schmitz, Christof Hättig, Rochus Schmid, Paulo Debiagi, Christian Hasse, Andrea Locaspi, Tiziano Faravelli
Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics. The journal of physical chemistry. A 124 (46) (2020)
Lisa Warczinski, Christof Hättig
A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters. Physical chemistry chemical physics : PCCP 21 (38) (2019)
David P Tew, Christof Hättig, Nora K Graf
Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives. Physical chemistry chemical physics : PCCP 21 (26) (2019)
Sarah Karbalaei Khani, Rasmus Faber, Fabrizio Santoro, Christof Hättig, Sonia Coriani
UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution. Journal of chemical theory and computation 15 (2) (2019)
Marius S Frank, Christof Hättig
A pair natural orbital based implementation of CCSD excitation energies within the framework of linear response theory. The Journal of chemical physics 148 (13) (2018)
Alireza Marefat Khah, Sarah Karbalaei Khani, Christof Hättig
Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2). Journal of chemical theory and computation 14 (9) (2018)
Benjamin Helmich-Paris, Christof Hättig, Christoph van Wüllen
Correction to Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States. Journal of chemical theory and computation 13 (7) (2017)
Gunnar Schmitz, Christof Hättig
Accuracy of Explicitly Correlated Local PNO-CCSD(T). Journal of chemical theory and computation 13 (6) (2017)
Benjamin Fiedler, Gunnar Schmitz, Christof Hättig, Joachim Friedrich
Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals. Journal of chemical theory and computation 13 (12) (2017)