Stefan Grimme - researchr alias

researchr

You are not signed in
Sign in
Sign up

Viewing Publication 1 - 21 from 21

2024

2023

2-bridged group 14 porphyrinic sandwich complexesJulia Kohn, Markus Bursch, Andreas Hansen, Stefan Grimme. jcc, 44(3):229-239, January 2023. [doi]

High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methodsHagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme. jcc, 44(27):2120-2129, 2023. [doi]

2022

Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solutionSergey A. Katsyuba, Tatiana P. Gerasimova, Sebastian Spicher, Fabian Bohle, Stefan Grimme. jcc, 43(4):279-288, 2022. [doi]

2018

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challengePhilipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, Stephane Rodde, Stefan Grimme. jcamd, 32(10):1139-1149, 2018. [doi]

2017

Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sitesPhilipp Pracht, Christoph Alexander Bauer, Stefan Grimme. jcc, 38(30):2618-2631, 2017. [doi]

2014

Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic moleculesTobias Risthaus, Marc Steinmetz, Stefan Grimme. jcc, 35(20):1509-1516, 2014. [doi]

2013

Corrected small basis set Hartree-Fock method for large systemsRebecca Sure, Stefan Grimme. jcc, 34(19):1672-1685, 2013. [doi]

2012

ab initio protein-ligand interaction energies with dispersion corrected density functional theoryJens Antony, Stefan Grimme. jcc, 33(21):1730-1739, 2012. [doi]

Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactionsWaldemar Hujo, Stefan Grimme. jcheminf, 4(S-1):56, 2012. [doi]

2011

Effect of the damping function in dispersion corrected density functional theoryStefan Grimme, Stephan Ehrlich, Lars Goerigk. jcc, 32(7):1456-1465, 2011. [doi]

2007

A comparative quantum chemical study of the ruthenium catalyzed olefin metathesisManuel Piacenza, I. Hyla-Kryspin, Stefan Grimme. jcc, 28(14):2275-2285, 2007. [doi]

2006

Semiempirical GGA-type density functional constructed with a long-range dispersion correctionStefan Grimme. jcc, 27(15):1787-1799, 2006. [doi]

2004

Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phaseC. Diedrich, S. Causemann, Stefan Grimme. jcmse, 4(3):293-300, 2004. [doi]

Accurate description of van der Waals complexes by density functional theory including empirical correctionsStefan Grimme. jcc, 25(12):1463-1473, 2004. [doi]

Systematic quantum chemical study of DNA-base tautomersManuel Piacenza, Stefan Grimme. jcc, 25(1):83-99, 2004. [doi]

2003

Improved third-order Møller-Plesset perturbation theoryStefan Grimme. jcc, 24(13):1529-1537, 2003. [doi]

1994

MRD-CI Studies of Vertical Excitation Energies of Unsaturated Hydrocarbon MoleculesStefan Grimme. jcc, 15(4):424-432, 1994.

Sign in or sign up to see more results.

runs on WebDSL