Francesco A. Evangelista, Eric Prochnow, Jürgen Gauß, Henry F. Schaefer,
We formulated and implemented a perturbative triples correction for the state-specific multireference coupled cluster approach with singles and doubles suggested by Mukherjee and co-workers, Mk-MRCCSD [Mol. Phys. 94, 157 (1998)]. Our derivation of the energy correction [Mk-MRCCSD(T)] is based on a constrained search for stationary points of the Mk-MRCC energy functional together with a perturbative expansion with respect to the appearing triples cluster operator. The Lambda-Mk-MRCCSD(T) approach derived ...
Tópico(s): Spectroscopy and Quantum Chemical Studies
2010 - American Institute of Physics | The Journal of Chemical Physics
Thomas‐C. Jagau, Eric Prochnow, Francesco A. Evangelista, Jürgen Gauß,
Analytic gradients for the state-specific multireference coupled-cluster method suggested by Mahapatra et al. [Mol. Phys. 94, 157 (1998)] (Mk-MRCC) are reported within the singles and doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et al., J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree–Fock orbitals and consequently the main focus of the present paper ...
Tópico(s): Fullerene Chemistry and Applications
2010 - American Institute of Physics | The Journal of Chemical Physics
Eric Prochnow, Michael E. Harding, Jürgen Gauß,
A scheme for the parallel calculation of energies at the coupled-cluster singles, doubles, and triples (CCSDT) level of theory, several approximate iterative CCSDT schemes (CCSDT-1a, CCSDT-1b, CCSDT-2, CCSDT-3, and CC3), and for the state-specific multireference coupled-cluster ansatz suggested by Mukherjee with a full treatment of triple excitations (Mk-MRCCSDT) is presented. The proposed scheme is based on the adaptation of a highly efficient serial coupled-cluster code leading to a communication- ...
Tópico(s): Molecular Junctions and Nanostructures
2010 - American Chemical Society | Journal of Chemical Theory and Computation
Eric Prochnow, Francesco A. Evangelista, Henry F. Schaefer, Wesley D. Allen, Jürgen Gauß,
The general theory of analytic energy gradients is presented for the state-specific multireference coupled cluster method introduced by Mukherjee and co-workers [Mol. Phys. 94, 157 (1998)], together with an implementation within the singles and doubles approximation, restricted to two closed-shell determinants and Hartree-Fock orbitals. Expressions for the energy gradient are derived based on a Lagrangian formalism and cast in a density-matrix notation suitable for implementation in standard quantum- ...
Tópico(s): Molecular spectroscopy and chirality
2009 - American Institute of Physics | The Journal of Chemical Physics
Christoph Schweim, J. Prochnow, Jürgen Köngeter,
Commonly used formulae for the description of erosion and deposition of cohesive sediments are assessed concerning their applicability within a numerical simulation. The experimental database for the evaluation of the formulations in question (Partheniades and Parchure and Mehta for erosion, Krone for deposition with approaches of Krone, van Leussen and Richardson and Zaki for the settling velocity) results from erosion and deposition experiments with reservoir sediments in an annular flume. The ...
Tópico(s): Geological formations and processes
2002 - Elsevier BV | Proceedings in marine science
Stephan Hollstein, Eike Hoffmann, Jürgen Vogel, Frank Heyroth, Nora Prochnow, P. Maurer,
Abstract Objectives: The recently introduced ultrasonic osteotome procedure is an alternative to conventional methods of osteotomy. The aim of the present study was to establish the differences between five recently introduced ultrasonic osteotomes and to perform micromorphological and quantitative roughness analyses of osteotomized bone surfaces. Materials and methods: Fresh, standard‐sized bony samples were taken from a rabbit skull using the following ultrasonic osteotomes: the Piezosurgery ® 3 ...
Tópico(s): Periodontal Regeneration and Treatments
2011 - Wiley | Clinical Oral Implants Research
Narges Zare Mehrjardi, Marek Molčányi, Firuze Fulya Hatay, Marco Timmer, Ebrahim Shahbazi, Justus P. Ackermann, Stefan Herms, Stefanie Heilmann‐Heimbach, Thomas F. Wunderlich, Nora Prochnow, Aiden Haghikia, Angelika Lampert, Jürgen Hescheler, Edmund Neugebauer, Hossein Baharvand, Tomo Šarić,
Genetic engineering of human-induced pluripotent stem cell-derived neural stem cells (hiPSC-NSC) may increase the risk of genomic aberrations. Therefore, we asked whether genetic modification of hiPSC-NSCs exacerbates chromosomal abnormalities that may occur during passaging and whether they may cause any functional perturbations in NSCs in vitro and in vivo.The transgenic cassette was inserted into the AAVS1 locus, and the genetic integrity of zinc-finger nuclease (ZFN)-modified hiPSC-NSCs was assessed ...
Tópico(s): Biomedical Ethics and Regulation
2020 - Wiley | Cell Proliferation
Danica Antonijević, Mathias Hoffmann, Annette Prochnow, Karoline Krabbe, Mirjam Weituschat, John Couwenberg, Sigrid Ehlert, Dominik Žák, Jürgen Augustin,
Drainage and agricultural use transform natural peatlands from a net carbon (C) sink to a net C source. Rewetting of peatlands, despite of high methane (CH4 ) emissions, holds the potential to mitigate climate change by greatly reducing CO2 emissions. However, the time span for this transition is unknown because most studies are limited to a few years. Especially, nonpermanent open water areas often created after rewetting, are highly productive. Here, we present 14 consecutive years of CH4 flux measurements ...
Tópico(s): Botany and Plant Ecology Studies
2023 - Wiley | Global Change Biology
Reiner Ruser, Roland Fuß, Monique Andres, Hannes Hegewald, Katharina Kesenheimer, Sarah Köbke, Thomas Räbiger, Teresa Suárez Quiñones, Jürgen Augustin, Olaf Christen, Klaus Dittert, Henning Kage, Iris Lewandowski, Annette Prochnow, Heinz Stichnothe, Heinz Flessa,
Winter oilseed rape (Brassica napus L., WOSR) is the major oil crop cultivated in Europe. Rapeseed oil is predominantly used for production of biodiesel. The framework of the European Renewable Energy Directive requires that use of biofuels achieves GHG savings of at least 50% compared to use of fossil fuel starting in 2018. However, N2O field emissions are estimated using emission factors that are not specific for the crop and associated with strong uncertainty. N2O field emissions are controlled ...
Tópico(s): Atmospheric and Environmental Gas Dynamics
2017 - Elsevier BV | Agriculture Ecosystems & Environment
Hans‐Jörg Gusovius, Annette Prochnow, Jürgen Hahn, Jörg Müssig,
Im Anbaujahr 1997 erfolgten an zwei Standorten im Raum Potsdam Felduntersuchungen zum Einfluss von Ernteverfahren und Feldliegezeit auf die Faserqualitat. Die Ergebnisse zeigen, dass durch Auswahl geeigneter Erntetechnik ein wesentlicher Einfluss auf die Faserqualitat genommen werden kann. Entsprechend den Anforderungen der Verarbeitungsprozesse sowie der Produkte konnen die Qualitatseigenschaften in gewissen Grenzen auch uber die optimale Gestaltung der Feldliegezeit beeinflusst werden.
Tópico(s): Engineering and Materials Science Studies
1999 - Kuratorium für Technik und Bauwesen in der Landwirtschaft e. V. | Landtechnik
... cluster modelsDarragh P. O'Neill, Mihály Kállay and Jürgen Gauss7 Oct 2007 | The Journal of Chemical Physics, Vol. 127, No. 13Ab Initio Study of Molecular Properties and Decomposition Products of 1-AzidoalkynesA Challenge for ExperimentalistsEric Prochnow, Alexander A. Auer and Klaus Banert13 September 2007 | ...
1995 - | Advanced series in physical chemistry
Katharina Kesenheimer, Jürgen Augustin, Hannes Hegewald, Sarah Köbke, Klaus Dittert, Thomas Räbiger, Teresa Suárez Quiñones, Annette Prochnow, Jens Hartung, Roland Fuß, Heinz Stichnothe, Heinz Flessa, Reiner Ruser,
Abstract Winter oilseed rape (WOSR) is the major oil crop cultivated in Europe and the most important feedstock for biodiesel. Up to 90% of the greenhouse gas (GHG) emissions from biodiesel production can occur during oilseed rape cultivation. Therefore, mitigation strategies are required and need to focus on direct nitrous oxide (N 2 O) emission as one of the largest GHG contributors in biodiesel production. Earlier studies show that nitrification inhibitors (NIs) can reduce N 2 O emissions derived ...
Tópico(s): Phosphorus and nutrient management
2021 - Springer Science+Business Media | Nutrient Cycling in Agroecosystems
Hans Peter Reisenauer, J. Philipp Wagner, Peter R. Schreiner,
... D. P. O’Neill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, ...
Tópico(s): Spectroscopy and Laser Applications
2014 - Wiley | Angewandte Chemie International Edition
Janine Mallast, Heinz Stichnothe, Heinz Flessa, Roland Fuß, Antje Lucas-Moffat, Ute Petersen-Schlapkohl, Jürgen Augustin, Ulrike Hagemann, Katharina Kesenheimer, Reiner Ruser, Teresa Suárez Quiñones, Annette Prochnow, Klaus Dittert, Vytas Huth, Stephan Glatzel,
Greenhouse gas emissions (GHG), as well as other gaseous emissions and agronomic variables were continuously measured for three years (2011/2012 – 2014/2015) at eight experimental field sites in Germany. All management activities were consistently documented. The GHG-DB-Thuenen stores these multi-variable data sets of gas fluxes (CO2, N2O, CH4 and NH3), crop parameters (ontogenesis, aboveground biomass, grain and straw yield, N and C content, etc.), soil characteristics (nitrogen content, NH4-N, NO3-N, ...
Tópico(s): Agriculture Sustainability and Environmental Impact
2021 - | Open Data Journal for Agricultural Research
Katharina Kesenheimer, Jürgen Augustin, Hannes Hegewald, Sarah Köbke, Klaus Dittert, Thomas Räbiger, Teresa Suárez Quiñones, Annette Prochnow, Jens Hartung, Roland Fuß, Heinz Stichnothe, Heinz Flessa, Reiner Ruser,
A correction to this paper has been published: https://doi.org/10.1007/s10705-021-10138-5
Tópico(s): Biofuel production and bioconversion
2021 - Springer Science+Business Media | Nutrient Cycling in Agroecosystems
Emmanuel Hannart, Ivan Ceo Of Acqiris, Jessica Van Heck, Ton Offermans, J. Picot-Clémente, Anja Knigge, Christian Knothe, Tobias Kroker, Stefan Rank, Frank Deppe, Matthew J. Everett, J.A. Skidmore, Alex Ju, Frank van Mourik, Marie Louise Groot, Oliver Prochnow, Oliver Fähnle, Kerstin Kern, Jan Allaart, Henrik Surberg, Jens Bliedtner, Christian Schulze, Sebastian Henkel, Volker Heineck, Jürgen Bode, Michael Wagner, Jan Wagner, Holger Schlüter, Lukas Rimgaila, Tadas Bartulevičius, Deividas Andriukaitis, Valdemar Stankevič, Arnas Vyšniauskas, Oliver Rohm,
PhotonicsViewsVolume 20, Issue 3 p. 2-3 ContentsFree Access Contents: PhotonicsViews 3/2023 First published: 20 June 2023 https://doi.org/10.1002/phvs.202370328AboutPDF ToolsExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to ...
Tópico(s): Neural Networks and Reservoir Computing
2023 - Wiley | PhotonicsViews