@article{HermannPohlTremblayetal., author = {Hermann, Gunter and Pohl, Vincent and Tremblay, Jean Christophe and Paulus, Beate and Hege, Hans-Christian and Schild, Axel}, title = {ORBKIT - A modular Python toolbox for cross-platform post-processing of quantum chemical wavefunction data}, series = {Journal of Computational Chemistry}, volume = {37}, journal = {Journal of Computational Chemistry}, number = {16}, doi = {10.1002/jcc.24358}, pages = {1511 -- 1520}, abstract = {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.}, language = {en} } @article{KrebekvonAchaziSollederetal., author = {Krebek, von, Larissa K. S. and Achazi, Andreas J. and Solleder, Marthe and Weber, Marcus and Paulus, Beate and Schalley, Christoph A.}, title = {Allosteric and Chelate Cooperativity in Divalent Crown Ether-Ammonium Complexes with Strong Binding Enhancements}, series = {Chem. Eur. J.}, volume = {22}, journal = {Chem. Eur. J.}, number = {43}, doi = {10.1002/chem.201603098}, pages = {15475 -- 15484}, language = {en} } @article{AndraeBarthBredtmannetal.2011, author = {Andrae, Dirk and Barth, Ingo and Bredtmann, Timm and Hege, Hans-Christian and Manz, J{\"o}rn and Marquardt, Falko and Paulus, Beate}, title = {Electronic Quantum Fluxes During Pericyclic Reactions Exemplified for the Cope Rearrangement of Semibullvalene}, series = {J. Phys. Chem. B}, volume = {115}, journal = {J. Phys. Chem. B}, number = {18}, doi = {10.1021/jp110365g}, pages = {5476 -- 5483}, year = {2011}, language = {en} } @article{HegeManzMarquardtetal.2010, author = {Hege, Hans-Christian and Manz, J{\"o}rn and Marquardt, Falko and Paulus, Beate and Schild, Axel}, title = {Electron Flux during Pericyclic Reactions in the Tunneling Limit: Quantum Simulation for Cyclooctatetraene}, series = {Chem. Phys}, volume = {376}, journal = {Chem. Phys}, number = {1-3}, doi = {10.1016/j.chemphys.2010.07.033}, pages = {46 -- 55}, year = {2010}, language = {en} } @misc{BredtmannMarquardtAndraeetal.2010, author = {Bredtmann, Timm and Marquardt, Falko and Andrae, Dirk and Barth, Ingo and Hege, Hans-Christian and Hoki, Kunihito and Kenfack, Anatole and Kono, Hirohiko and Manz, J{\"o}rn and Paulus, Beate}, title = {Electronic and Nuclear Fluxes during Pericyclic Reactions: Quantum Simulations for the Cope Rearrangement of Semibullvalene}, publisher = {International Symposium on Theoretical and Computational Chemistry, 28 Feb - 2 March, 2010, Max-Planck-Institut f{\"u}r Kohlenforschung, M{\"u}lheim an der Ruhr, Germany}, year = {2010}, language = {en} } @misc{BredtmannMarquardtAndraeetal.2010, author = {Bredtmann, Timm and Marquardt, Falko and Andrae, Dirk and Barth, Ingo and Hege, Hans-Christian and Manz, J{\"o}rn and Paulus, Beate}, title = {Electronic and Nuclear Fluxes During Pericyclic Reactions: Quantum Simulations for the Cope Rearrangement of Semibullvalene}, publisher = {CSTC 2010 - 17th Canadian Symposium on Theoretical Chemistry, July 25-30, 2010, Edmonton, Alberta, Canada}, year = {2010}, language = {en} } @article{KenfackMarquardtKParamonovetal.2010, author = {Kenfack, Anatole and Marquardt, Falko and K. Paramonov, Gennadij and Barth, Ingo and Lasser, Caroline and Paulus, Beate}, title = {Initial-state dependence of coupled electronic and nuclear fluxes in molecules}, series = {Phys. Rev. A}, volume = {81}, journal = {Phys. Rev. A}, number = {5}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.81.052502}, pages = {052502}, year = {2010}, language = {en} }