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Andreas Krapp
Researcher at University of Marburg
Publications - 31
Citations - 3198
Andreas Krapp is an academic researcher from University of Marburg. The author has contributed to research in topics: Bond-dissociation energy & Single bond. The author has an hindex of 21, co-authored 31 publications receiving 2863 citations. Previous affiliations of Andreas Krapp include University of Oslo.
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Journal ArticleDOI
The Dalton quantum chemistry program system
Kestutis Aidas,Celestino Angeli,Keld L. Bak,Vebjørn Bakken,Radovan Bast,Linus Boman,Ove Christiansen,Renzo Cimiraglia,Sonja Coriani,Pål Dahle,Erik K. Dalskov,Ulf Ekström,Thomas Enevoldsen,Janus J. Eriksen,Patrick Ettenhuber,Berta Fernández,Lara Ferrighi,Heike Fliegl,Luca Frediani,Kasper Hald,Asger Halkier,Christof Hättig,Hanne Heiberg,Trygve Helgaker,Alf C. Hennum,Hinne Hettema,Eirik Hjertenæs,Stine Høst,Ida-Marie Høyvik,Maria Francesca Iozzi,Brannislav Jansik,Hans-Jørgen Aa. Jensen,Dan Jonsson,Poul Jørgensen,Johanna Kauczor,Sheela Kirpekar,Thomas Kjærgaard,Wim Klopper,Stefan Knecht,Rika Kobayashi,Henrik Koch,Jacob Kongsted,Andreas Krapp,Kasper Kristensen,Andrea Ligabue,Ola B. Lutnæs,Juan Ignacio Melo,Kurt V. Mikkelsen,Rolf H. Myhre,Christian Neiss,Christian B. Nielsen,Patrick Norman,Jeppe Olsen,Jógvan Magnus Haugaard Olsen,Anders Osted,Martin J. Packer,Filip Pawłowski,Thomas Bondo Pedersen,Patricio Federico Provasi,Simen Reine,Zilvinas Rinkevicius,Torgeir A. Ruden,Kenneth Ruud,Vladimir V. Rybkin,Paweł Sałek,Claire C. M. Samson,Alfredo Sánchez de Merás,Trond Saue,Stephan P. A. Sauer,Bernd Schimmelpfennig,Kristian Sneskov,Arnfinn Hykkerud Steindal,Kristian O. Sylvester-Hvid,Peter R. Taylor,Andrew M. Teale,Erik I. Tellgren,David P. Tew,Andreas J. Thorvaldsen,Lea Thøgersen,Olav Vahtras,Mark A. Watson,David J. D. Wilson,Marcin Ziółkowski,Hans Ågren +83 more
TL;DR: Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory.
Journal ArticleDOI
Orbital overlap and chemical bonding.
TL;DR: It is shown that the equilibrium distances of the covalent bonds are not determined by the maximum overlap of the sigma valence orbitals, which nearly always has its largest value at clearly shorter distances than the equilibrium bond length.
Journal ArticleDOI
Unicorns in the world of chemical bonding models
Gernot Frenking,Andreas Krapp +1 more
TL;DR: It is argued that classical bonding models played an essential role for the development of the chemical science providing the language which is spoken in the territory of chemistry.
Journal ArticleDOI
Is this a chemical bond? A theoretical study of Ng2@C60 (Ng=He, Ne, Ar, Kr, Xe).
Andreas Krapp,Gernot Frenking +1 more
TL;DR: Quantum-chemical calculations using DFT (BP86) and ab initio methods (MP2, SCS-MP2) have been carried out for the endohedral fullerenes Ng2@C60 (Ng=He-Xe), showing that the bonding situation in Xe2@c60 significantly differs from those of the lighter homologues.
Journal ArticleDOI
New bonding modes of carbon and heavier group 14 atoms Si–Pb
Gernot Frenking,Ralf Tonner,Susanne Klein,Nozomi Takagi,Takayazu Shimizu,Andreas Krapp,Krishna K. Pandey,Pattiyil Parameswaran +7 more
TL;DR: Recent theoretical studies show that the naked group 14 atoms E = C-Pb in the singlet (1)D state behave as bidentate Lewis acids that strongly bind two σ donor ligands L in the donor-acceptor complexes L→E←L.