Wolfram Koch

Overview

Best Publications

• A Chemist's Guide to Density Functional Theory

  Wolfram Koch;Max C. Holthausen

  7069
  Citations

• On the parameterization of the local correlation functional. What is Becke-3-LYP?

  Roland H. Hertwig;Wolfram Koch

  1160
  Citations

• The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces

  Jeremy N. Harvey;Massimiliano Aschi;Helmut Schwarz;Wolfram Koch

  1001
  Citations

• A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C2H4)M+ (M = Cu, Ag, and Au)

  Roland H. Hertwig;Wolfram Koch;and Detlef Schröder;Helmut Schwarz

  267
  Citations

• Helium chemistry: theoretical predictions and experimental challenge

  Wolfram Koch;Gernot Frenking;Juergen Gauss;Dieter Cremer

  234
  Citations

• How Does Fe+ Activate C−C and C−H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory†

  Max C. Holthausen;Andreas Fiedler;Helmut Schwarz;Wolfram Koch

  201
  Citations

• Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation

  Gernot. Frenking;Wolfram. Koch;Juergen. Gauss;Dieter. Cremer

  192
  Citations

• RELATIVISTIC EFFECTS ON BONDING IN CATIONIC TRANSITION-METAL-CARBENE COMPLEXES : A DENSITY-FUNCTIONAL STUDY

  Christoph Heinemann;Roland H. Hertwig;Ralf Wesendrup;Wolfram Koch

  178
  Citations

• SiOH+/HSiO+ and SiOH./HsiO. : gas-phase generation and characterization. A combined neutralization-reionization mass spectrometry and ab initio molecular orbital study

  Ragampeta Srinivas;Detlev Suelzle;Wolfram Koch;Charles H. DePuy

  175
  Citations

• The performance of density‐functional/Hartree–Fock hybrid methods: Cationic transition‐metal methyl complexes MCH+3 (M=Sc–Cu,La,Hf–Au)

  Max C. Holthausen;Christoph Heinemann;Hans H. Cornehl;Wolfram Koch

  165
  Citations

• The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes

  Max C. Holthausen;Matthias Mohr;Wolfram Koch

  141
  Citations

• The tert-butyl cation (C4H9+) potential energy surface

  Stefan Sieber;Peter Buzek;Paul v. R. Schleyer;Wolfram Koch

  141
  Citations

• Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L = H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6)

  Detlef Schroeder;Jan Hrusak;Roland H. Hertwig;Wolfram Koch

  138
  Citations

• Energiespeicherung als Element einer sicheren Energieversorgung

  Florian Ausfelder;Christian Beilmann;Martin Bertau;Sigmar Bräuninger

  136
  Citations

• Light noble gas chemistry: structures, stabilities, and bonding of helium, neon, and argon compounds

  Gernot Frenking;Wolfram Koch;Felix Reichel;Dieter Cremer

  136
  Citations

• On the use of koopmans' theorem to estimate negative electron affinities

  N. Heinrich;W. Koch;G. Frenking

  135
  Citations

• A Theoretical View on Co+-Mediated C−C and C−H Bond Activations in Ethane

  Max C. Holthausen† and;Wolfram Koch

  130
  Citations

• Analysis of the structures, infrared spectra, and Raman spectra for the methyl, ethyl, isopropyl, and tert-butyl radicals

  Jacob Pacansky;W. Koch;M. D. Miller

  127
  Citations

• ON THE ACCURACY OF DENSITY FUNCTIONALS AND THEIR BASIS SET DEPENDENCE: AN EXTENSIVE STUDY ON THE MAIN GROUP HOMONUCLEAR DIATOMIC MOLECULES LI2 TO BR2

  Roland H. Hertwig;Wolfram Koch

  126
  Citations

• Helium bonding in singly and doubly charged first-row diatomic cations HeXn+ (X = Li-Ne; n = 1,2)

  Gernot Frenking;Wolfram Koch;Dieter Cremer;Juergen Gauss

  118
  Citations

• Elementary Quantum Chemistry

  Wolfram Koch;Max C. Holthausen

  21
  Citations