| 1 |
Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study
Ghidinelli S, Longhi G, Abbate S, Hattig C, Coriani S
Journal of Physical Chemistry A, 125(1), 243, 2021 |
| 2 |
Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics
Yonder O, Schmitz G, Hattig C, Schmid R, Debiagi P, Hasse C, Locaspi A, Faravelli T
Journal of Physical Chemistry A, 124(46), 9626, 2020 |
| 3 |
Density functional theory study of CO formation through reactions of polycyclic aromatic hydrocarbons with atomic oxygen (O(P-3))
Yonder O, Hattig C
Fuel, 241, 851, 2019 |
| 4 |
Influence of biomass torrefaction parameters on fast pyrolysis products under flame-equivalent conditions
Pielsticker S, Moller G, Govert B, Kreitzberg T, Hatzfeld O, Yonder O, Angenent V, Hattig C, Schmid R, Kneer R
Biomass & Bioenergy, 119, 392, 2018 |
| 5 |
Explicitly Correlated Electrons in Molecules
Hattig C, Klopper W, Kohn A, Tew DP
Chemical Reviews, 112(1), 4, 2012 |
| 6 |
Photophysics of the Trp-Gly dipeptide: Role of electron and proton transfer processes for efficient excited-state deactivation
Shemesh D, Hattig C, Domcke W
Chemical Physics Letters, 482(1-3), 38, 2009 |
| 7 |
Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH3 center dot + CH4 Reactions
Klopper W, Bachorz RA, Tew DP, Aguilera-Iparraguirre J, Carissan Y, Hattig C
Journal of Physical Chemistry A, 113(43), 11679, 2009 |
| 8 |
Diagonal orbital-invariant explicitly-correlated coupled-cluster method
Tew DP, Klopper W, Hattig C
Chemical Physics Letters, 452(4-6), 326, 2008 |
| 9 |
Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level
Fleig T, Knecht S, Hattig C
Journal of Physical Chemistry A, 111(25), 5482, 2007 |
| 10 |
Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: Comparison between coupled-cluster and time-dependent density functional theory calculations and experiments (vol 110B, pg 18651, 2006)
Fabiano E, Della Sala F, Barbarella G, Lattante S, Anni M, Sotgiu G, Hattig C, Cingolani R, Gigli G, Piacenza M
Journal of Physical Chemistry B, 111(2), 490, 2007 |
