Zobrazeno 1 - 10
of 634
pro vyhledávání: '"A, Pototschnig"'
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion. Through the use of relativistic molecular calculations and projection
Externí odkaz:
http://arxiv.org/abs/2410.08386
Scientific groups are struggling to adapt their codes to quickly-developing GPU-based HPC platforms. The domain of distributed coupled cluster (CC) calculations is not an exception. Moreover, our applications to tiny QED effects require higher-order
Externí odkaz:
http://arxiv.org/abs/2409.06759
Autor:
Pototschnig, Ulrich, Matas, Martin, Scheiblehner, David, Neuschitzer, David, Obenaus-Emler, Robert, Antrekowitsch, Helmut, Holec, David
Publikováno v:
J. Phys. Chem. C 128 (2024) 9034-9040
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific goal is, ther
Externí odkaz:
http://arxiv.org/abs/2403.01618
Autor:
Yuan, Xiang, Halbert, Loic, Pototschnig, Johann, Papadopoulos, Anastasios, Coriani, Sonia, Visscher, Lucas, Gomes, Andre Severo Pereira
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 2, 677
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or mixed elect
Externí odkaz:
http://arxiv.org/abs/2307.14296
Autor:
Sophia E. Chrysostomou, Sandra Eder, Isabella Pototschnig, Anna‐Lena Mayer, Martina Derler, Marion Mussbacher, Silvia Schauer, Dongxu Zhang, Dongmei Yan, Gennie Liu, Gerald Hoefler, Thomas Weichhart, Paul W. Vesely, Lingbing Zhang, Martina Schweiger
Publikováno v:
Journal of Cachexia, Sarcopenia and Muscle, Vol 15, Iss 2, Pp 562-574 (2024)
Abstract Background Cancer‐associated cachexia (CAC) is a debilitating syndrome associated with poor quality of life and reduced life expectancy of cancer patients. CAC is characterized by unintended body weight reduction due to muscle and adipose
Externí odkaz:
https://doaj.org/article/900272734f5246308cda047cdd899863
Publikováno v:
Phys. Chem. Chem. Phys., 2021,23, 22330-22343
We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-component based multi-reference configuration interaction (MRCI), equati
Externí odkaz:
http://arxiv.org/abs/2107.11234
Autor:
Pototschnig, Johann V., Papadopoulos, Anastasios, Lyakh, Dmitry I., Repisky, Michal, Halbert, Loïc, Gomes, André Severo Pereira, Jensen, Hans Jørgen Aa., Visscher, Lucas
Publikováno v:
J. Chem. Theory Comput. 2021, 17, 9, 5509-5529
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on many comp
Externí odkaz:
http://arxiv.org/abs/2103.08473
Autor:
Abel, Christopher, Bison, Georg, Griffith, W. Clark, Heil, Werner, Kirch, Klaus, Koch, Hans-Christian, Lauss, Bernhard, Mtchedlishvili, Alexander, Pototschnig, Martin, Schmidt-Wellenburg, Philipp, Schnabel, Allard, Pais, Duarte Vicente, Voigt, Jens
We demonstrate the use of a hybrid $^{3}$He / $^{87}$Rb magnetometer to measure absolute magnetic fields in the pT range. The measurements were undertaken by probing time-dependent $^3$He magnetisation using $^{87}$Rb zero-field magnetometers. Measur
Externí odkaz:
http://arxiv.org/abs/1903.01492
Autor:
Isabella Pototschnig, Ursula Feiler, Clemens Diwoky, Paul W. Vesely, Thomas Rauchenwald, Margret Paar, Latifa Bakiri, Laura Pajed, Peter Hofer, Karl Kashofer, Nyamdelger Sukhbaatar, Gabriele Schoiswohl, Thomas Weichhart, Gerald Hoefler, Christoph Bock, Martin Pichler, Erwin F. Wagner, Rudolf Zechner, Martina Schweiger
Publikováno v:
Journal of Cachexia, Sarcopenia and Muscle, Vol 14, Iss 1, Pp 93-107 (2023)
Abstract Background Cancer‐associated cachexia (CAC) is a wasting syndrome drastically reducing efficacy of chemotherapy and life expectancy of patients. CAC affects up to 80% of cancer patients, yet the mechanisms underlying the disease are not we
Externí odkaz:
https://doaj.org/article/562eec85d9b4414fbcf6d13bb3bc9bf1
Autor:
Kolleritsch, Stephanie, Pajed, Laura, Tilp, Anna, Hois, Victoria, Pototschnig, Isabella, Kien, Benedikt, Diwoky, Clemens, Hoefler, Gerald, Schoiswohl, Gabriele, Haemmerle, Guenter
Publikováno v:
In Journal of Biological Chemistry June 2023 299(6)