Christof Hättig - Publications, H-index & Citations

Christof Hättig

Institute of Chemical Research of Catalonia

63H指数

256论文数

2.1W被引数

收录论文 118

发表时间

Computational study of the formation, migration, and decomposition of epoxy groups during the combustion of char 焦炭燃烧过程中环氧基团形成、迁移和分解的计算机研究

Fuel

IF7.5

2026-03-18

OAAI

Bastian Schnieder; Babak Farhadi Jahromi; Rochus Schmid; Christof Hättig

Computational study on the pyrolysis of 2,5-diketopiperazine: From electronic structure calculations to kinetic modeling

Fuel

IF7.5

2026-01-25

OAAI

Bastian Schnieder; Paulo Debiagi; Matteo Pelucchi; Rochus Schmid; Christof Hättig

Unlocking simultaneous blue and green phosphorescence from three-donors-single acceptor conjugate 解锁三供体-单受体共轭体系的同时蓝、绿磷光

Journal of Luminescence

IF3.6

2025-11-02

PREAI

Harshini Dhara; Manoj Upadhyay; Manjeet Singh; Raktim Deka; Tanika Sharma; Sreerang Peethambaran; Michał Andrzej Kochman; Christof Hättig; Debdas Ray

Mind the gaps: what the STGABS27 set can teach about second-order excited state methods; solvent models; and charge transfer 注意差异：STGABS27 数据集能揭示关于二阶激发态方法；溶剂模型；以及电荷转移的内容

Phys. Chem. Chem. Phys.

IF2.9

2025-08-28

PREAI

Thomas Froitzheim; Christof Hättig; Jan-Michael Mewes

Surface hopping simulations reveal deactivation pathways of a charge transfer system with planarizing and twisting motion 表面 hopping 模拟揭示了具有平面化和扭转运动的电荷转移系统的失活途径

Phys. Chem. Chem. Phys.

IF2.9

2025-08-11

OAAI

Julia Haberhauer; Sebastian Mai; Leticia González; Christof Hättig

Comparison of the solvation models COSMO and EC-RISM for the prediction of photoacidity in aqueous solution†COSMO和EC-RISM溶剂化模型在预测水溶液中光酸性方面的比较†

Phys. Chem. Chem. Phys.

IF2.9

2025-08-10

OAAI

Ömer Faruk Can Tiska; Niklas Suelzner; Julia Haberhauer; Patrick Kibies; Stefan M. Kast; Christof Hattig

Mechanistic and Structural Insights into the Liquid-Phase Oxidation of Cyclohexane over LaCo0.7Fe0.3O3 Perovskite Nanoparticles 钴铁酸镧钙钛矿纳米颗粒催化环己烷液相氧化的机理与结构研究

ACS Catalysis

IF13.1

2025-07-14

PREAI

Akhil Hareendran; Takuma Sato; Maik Dreyer; Anna Rabe; Soma Salamon; Niklas Sülzner; Ulrich Hagemann; Catalina Leiva-Leroy; Nicolas Cosanne; Krishnan Ravi; Dongsheng Zhang; G. Wilma Busser; Malte Behrens; Christof Hättig; Heiko Wende; Alexander Schnegg; Martin Muhler

Quantum Chemical Study on the Evolution of Sulfur Functional Groups during Char Burnout 量子化学研究：硫功能基团在焦炭燃尽过程中的演变

The Journal of Physical Chemistry A

IF2.8

2025-03-27

PREAI

Bastian Schnieder; Rochus Schmid; Christof Hättig

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

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2024-12-10

OAAI

Tsuru, Shota; Sharma, Bikramjit; Haettig, Christof; Marx, Dominik

Excited state dipole moments of two dicyanobenzene isomers from thermochromic shifts and ab initio calculations

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

IF4.7

2024-07-01

OAAI

Zajonz, Matthias; Oberkirch, Tim; Hebestreit, Marie-Luise; Lindic, Mirko Matthias; Haettig, Christof; Schmitt, Michael

A computational chemistry study on the evolution of oxygen functional groups during char burnout

FUEL

IF7.5

2024-06-01

OAAI

Yoender, Oezlem; Schmitz, Gunnar; Schmid, Rochus; Schnieder, Bastian; Haettig, Christof

Role of Singles Amplitudes in ADC(2) and CC2 for Low-Lying Electronically Excited States

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-03-07

PREAI

Suelzner, Niklas; Haettig, Christof

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

IF5.5

2023-08-31

PREAI

Andersen, Josefine H.; Coriani, Sonia; Hattig, Christof

TURBOMOLE: Today and Tomorrow

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-06-29

OAAI

Franzke, Yannick; Holzer, Christof H.; Andersen, Josefine H.; Begusic, Tomislav; Bruder, Florian; Coriani, Sonia; Della Sala, Fabio; Fabiano, Eduardo; Fedotov, Daniil A.; Fuerst, Susanne; Gillhuber, Sebastian; Grotjahn, Robin; Kaupp, Martin; Kehry, Max; Krstic, Marjan; Mack, Fabian; Majumdar, Sourav; Nguyen, Brian D.; Parker, Shane M.; Pauly, Fabian; Pausch, Ansgar; Perlt, Eva; Phun, Gabriel S.; Rajabi, Ahmadreza; Rappoport, Dmitrij; Samal, Bibek; Schrader, Tim; Sharma, Manas; Tapavicza, Enrico; Tress, Robert S.; Voora, Vamsee; Wodynski, Artur; Yu, Jason M.; Zerulla, Benedikt; Furche, Filipp; Haettig, Christof; Sierka, Marek; Tew, David P.; Weigend, Florian

Performance of the COSMO solvation model for photoacidity and basicity in water

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2023-06-13

OAAI

Ghiami-Shomami, Ali; Haettig, Christof

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-03-27

PREAI

Tsuru, Shota; Sharma, Bikramjit; Marx, Dominik; Haettig, Christof