TY - JOUR A1 - Hermann, Gunter A1 - Pohl, Vincent A1 - Tremblay, Jean Christophe A1 - Paulus, Beate A1 - Hege, Hans-Christian A1 - Schild, Axel T1 - ORBKIT – A modular Python toolbox for cross-platform post-processing of quantum chemical wavefunction data JF - Journal of Computational Chemistry N2 - ORBKIT is a toolbox for postprocessing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary spatial grids from the basis set representation of its electronic wave function, as well as several grid-independent properties. The required data can be extracted directly from the standard output of a large number of quantum chemistry programs. ORBKIT can be used as a standalone program to determine standard quantities, for example, the electron density, molecular orbitals, and derivatives thereof. The cornerstone of ORBKIT is its modular structure. The existing basic functions can be arranged in an individual way and can be easily extended by user-written modules to determine any other derived quantity. ORBKIT offers multiple output formats that can be processed by common visualization tools (VMD, Molden, etc.). Additionally, ORBKIT offers routines to order molecular orbitals computed at different nuclear configurations according to their electronic character and to interpolate the wavefunction between these configurations. The program is open-source under GNU-LGPLv3 license and freely available at https://github.com/orbkit/orbkit/. This article provides an overview of ORBKIT with particular focus on its capabilities and applicability, and includes several example calculations. Y1 - 2016 U6 - https://doi.org/10.1002/jcc.24358 VL - 37 IS - 16 SP - 1511 EP - 1520 ER - TY - JOUR A1 - Krebek, von, Larissa K. S. A1 - Achazi, Andreas J. A1 - Solleder, Marthe A1 - Weber, Marcus A1 - Paulus, Beate A1 - Schalley, Christoph A. T1 - Allosteric and Chelate Cooperativity in Divalent Crown Ether–Ammonium Complexes with Strong Binding Enhancements JF - Chem. Eur. J. Y1 - 2016 U6 - https://doi.org/10.1002/chem.201603098 N1 - Has been announced under the title: Cooperativity in Multivalent Binding: A Detailed Experimental and Theoretical Thermochemical Study of Divalent Crown Ether-Ammonium Complexes VL - 22 IS - 43 SP - 15475 EP - 15484 ER - TY - JOUR A1 - Andrae, Dirk A1 - Barth, Ingo A1 - Bredtmann, Timm A1 - Hege, Hans-Christian A1 - Manz, Jörn A1 - Marquardt, Falko A1 - Paulus, Beate T1 - Electronic Quantum Fluxes During Pericyclic Reactions Exemplified for the Cope Rearrangement of Semibullvalene JF - J. Phys. Chem. B Y1 - 2011 U6 - https://doi.org/10.1021/jp110365g VL - 115 IS - 18 SP - 5476 EP - 5483 ER - TY - JOUR A1 - Hege, Hans-Christian A1 - Manz, Jörn A1 - Marquardt, Falko A1 - Paulus, Beate A1 - Schild, Axel T1 - Electron Flux during Pericyclic Reactions in the Tunneling Limit: Quantum Simulation for Cyclooctatetraene JF - Chem. Phys Y1 - 2010 U6 - https://doi.org/10.1016/j.chemphys.2010.07.033 N1 - Festschrift in Chem. Phys. in honour of Professor Horst Koeppel VL - 376 IS - 1-3 SP - 46 EP - 55 ER - TY - GEN A1 - Bredtmann, Timm A1 - Marquardt, Falko A1 - Andrae, Dirk A1 - Barth, Ingo A1 - Hege, Hans-Christian A1 - Hoki, Kunihito A1 - Kenfack, Anatole A1 - Kono, Hirohiko A1 - Manz, Jörn A1 - Paulus, Beate T1 - Electronic and Nuclear Fluxes during Pericyclic Reactions: Quantum Simulations for the Cope Rearrangement of Semibullvalene Y1 - 2010 N1 - Abstract and Poster PB - International Symposium on Theoretical and Computational Chemistry, 28 Feb – 2 March, 2010, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany ER - TY - GEN A1 - Bredtmann, Timm A1 - Marquardt, Falko A1 - Andrae, Dirk A1 - Barth, Ingo A1 - Hege, Hans-Christian A1 - Manz, Jörn A1 - Paulus, Beate T1 - Electronic and Nuclear Fluxes During Pericyclic Reactions: Quantum Simulations for the Cope Rearrangement of Semibullvalene Y1 - 2010 N1 - Abstract and Poster PB - CSTC 2010 - 17th Canadian Symposium on Theoretical Chemistry, July 25-30, 2010, Edmonton, Alberta, Canada ER - TY - JOUR A1 - Kenfack, Anatole A1 - Marquardt, Falko A1 - K. Paramonov, Gennadij A1 - Barth, Ingo A1 - Lasser, Caroline A1 - Paulus, Beate T1 - Initial-state dependence of coupled electronic and nuclear fluxes in molecules JF - Phys. Rev. A Y1 - 2010 U6 - https://doi.org/10.1103/PhysRevA.81.052502 VL - 81 IS - 5 SP - 052502 PB - American Physical Society ER -