| A chemist's guide to density functional theory W Koch, MC Holthausen John Wiley & Sons, 2015 | 7285 | 2015 |
| Encyclopedia of computational chemistry WL Hase Wiley, New York 1, 399-402, 1998 | 1810* | 1998 |
| On the parameterization of the local correlation functional. What is Becke-3-LYP? RH Hertwig, W Koch Chemical Physics Letters 268 (5-6), 345-351, 1997 | 1111 | 1997 |
| The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces JN Harvey, M Aschi, H Schwarz, W Koch Theoretical Chemistry Accounts 99, 95-99, 1998 | 941 | 1998 |
| A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C2H4)M+ (M = Cu, Ag, and Au) RH Hertwig, W Koch, D Schröder, H Schwarz, J Hrušák, P Schwerdtfeger The Journal of Physical Chemistry 100 (30), 12253-12260, 1996 | 277 | 1996 |
| Helium chemistry: theoretical predictions and experimental challenge W Koch, G Frenking, J Gauss, D Cremer, JR Collins Journal of the American Chemical Society 109 (20), 5917-5934, 1987 | 224 | 1987 |
| How Does Fe+ Activate C−C and C−H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory MC Holthausen, A Fiedler, H Schwarz, W Koch The Journal of Physical Chemistry 100 (15), 6236-6242, 1996 | 202 | 1996 |
| 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 G Frenking, W Koch, J Gauss, D Cremer Journal of the American Chemical Society 110 (24), 8007-8016, 1988 | 179 | 1988 |
| Relativistic effects on bonding in cationic transition-metal-carbene complexes: a density-functional study C Heinemann, RH Hertwig, R Wesendrup, W Koch, H Schwarz Journal of the American Chemical Society 117 (1), 495-500, 1995 | 177 | 1995 |
| SiOH+/HSiO+ and SiOH./HSiO.: gas-phase generation and characterization. A combined neutralization-reionization mass spectrometry and ab initio molecular orbital study R Srinivas, D Suelzle, W Koch, CH DePuy, H Schwarz Journal of the American Chemical Society 113 (16), 5970-5975, 1991 | 176 | 1991 |
| The performance of density‐functional/Hartree–Fock hybrid methods: Cationic transition‐metal methyl complexes MCH+3 (M=Sc–Cu,La,Hf–Au) MC Holthausen, C Heinemann, HH Cornehl, W Koch, H Schwarz The Journal of chemical physics 102 (12), 4931-4941, 1995 | 167 | 1995 |
| Energiespeicherung als Element einer sicheren Energieversorgung F Ausfelder, C Beilmann, M Bertau, S Bräuninger, A Heinzel, R Hoer, ... Chemie Ingenieur Technik 87 (1-2), 17-89, 2015 | 152 | 2015 |
| The tert-butyl cation (C4H9+) potential energy surface S Sieber, P Buzek, PR Schleyer, W Koch, JWM Carneiro Journal of the American Chemical Society 115 (1), 259-270, 1993 | 137 | 1993 |
| The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes MC Holthausen, M Mohr, W Koch Chemical physics letters 240 (4), 245-252, 1995 | 135 | 1995 |
| Experimental and theoretical studies of gold (I) complexes Au (l)+(l= h2o, CO, nh3, C2H4, c3h6, c4h6, c6h6, c6f6) D Schroeder, J Hrusak, RH Hertwig, W Koch, P Schwerdtfeger, ... Organometallics 14 (1), 312-316, 1995 | 135 | 1995 |
| A Theoretical View on Co+-Mediated C−C and C−H Bond Activations in Ethane MC Holthausen, W Koch Journal of the American Chemical Society 118 (41), 9932-9940, 1996 | 124 | 1996 |
| Analysis of the structures, infrared spectra, and Raman spectra for methyl, ethyl, isopropyl, and tert-butyl radicals J Pacansky, W Koch, MD Miller Journal of the American Chemical Society 113 (1), 317-328, 1991 | 124 | 1991 |
| On the accuracy of density functionals and their basis set dependence: An extensive study on the main group homonuclear diatomic molecules Li2 to Br2 RH Hertwig, W Koch Journal of Computational Chemistry 16 (5), 576-585, 1995 | 121 | 1995 |
| Helium bonding in singly and doubly charged first-row diatomic cations HeXn+ (X= Li-Ne; n= 1, 2) G Frenking, W Koch, D Cremer, J Gauss, JF Liebman The Journal of Physical Chemistry 93 (9), 3397-3410, 1989 | 113 | 1989 |
| Röntgenstrukturuntersuchung von α‐(Trimethylsilyl) benzyllithium· Tetramethylendiamin [C6H5CH (SiMe3) Li· TMEDA] und α‐(Phenylthio)‐benzyllithium· 3 Tetrahydrofuran [C6H5CH … W Zarges, M Marsch, K Harms, G Frenking, G Boche, W Koch Chemische Berichte 124 (3), 543-549, 1991 | 112 | 1991 |
