المؤلفون: Barbara Kirchner, Johannes Ingenmey, Michael von Domaros, Eva Perlt

المصدر: Molecules, Vol 27, Iss 4, p 1286 (2022)

مصطلحات موضوعية: statistical thermodynamics, water, ionic product, vaporization, quantum cluster equilibrium, density functional theory, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/27/4/1286; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/fcd1fe68921241009a36d78990b8c921

المؤلفون: Michael von Domaros, Eva Perlt, Johannes Ingenmey, Gwydyon Marchelli, Barbara Kirchner

المصدر: SoftwareX, Vol 7, Iss , Pp 356-359 (2018)

مصطلحات موضوعية: Computer software, QA76.75-76.765

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2352711018301845; https://doaj.org/toc/2352-7110

URL الوصول: https://doaj.org/article/d112e71996ee4d25871d7dfc6c095ec5

المؤلفون: Prof. Dr. Mihail Barboiu, Prof. Dr. Barbara Kirchner, Dr. Eva Perlt, Prof. Dr. Alessandro Scarso

المصدر: ChemistryOpen, Vol 13, Iss 5, Pp n/a-n/a (2024)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2191-1363

URL الوصول: https://doaj.org/article/27d67007e63345c89aae49259c260eba

المؤلفون: Tim Schrader, Eva Perlt, Torsten Fritz, Marek Sierka

مصطلحات موضوعية: Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fdf671a098784bd147e70980d0512800
https://doi.org/10.26434/chemrxiv-2023-wzj3r

المؤلفون: Lucy E. Darago, Jeffrey R. Long, Brian Nguyen, Eva Perlt, William J. Evans, Wayne W. Lukens, Monica D. Boshart, Joseph W. Ziller, Filipp Furche

المصدر: Journal of the American Chemical Society. 143:8465-8475

مصطلحات موضوعية: Lanthanide, Chemistry, Magnetism, General Chemistry, 010402 general chemistry, 01 natural sciences, Biochemistry, Magnetic susceptibility, Catalysis, 0104 chemical sciences, law.invention, Crystallography, Paramagnetism, Colloid and Surface Chemistry, Unpaired electron, Ferromagnetism, law, Magnet, Electron paramagnetic resonance

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::69186e09666ee60d75b281e169f60745
https://doi.org/10.1021/jacs.1c03098

المؤلفون: Eva Perlt, Jana L Butman, Franz M. Geiger, Michael von Domaros, Yangdongling Liu, Douglas J. Tobias

المصدر: The Journal of Physical Chemistry B. 125:3932-3941

مصطلحات موضوعية: chemistry.chemical_classification, Ozone, 010304 chemical physics, Double bond, Chemistry, Indoor air, Air interface, 010402 general chemistry, Kinetic energy, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, chemistry.chemical_compound, Squalene, Chemical physics, 0103 physical sciences, Materials Chemistry, Physical and Theoretical Chemistry, Sum frequency generation spectroscopy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fc19c7040baad7adeaa97bb0f88e73b
https://doi.org/10.1021/acs.jpcb.0c11158

المؤلفون: Michael Von Domaros, Barbara Kirchner, Johannes Ingenmey, Eva Perlt

المصدر: Molecules; Volume 27; Issue 4; Pages: 1286

مصطلحات موضوعية: Chemistry (miscellaneous), Organic Chemistry, Drug Discovery, Molecular Medicine, Pharmaceutical Science, Physical and Theoretical Chemistry, statistical thermodynamics, water, ionic product, vaporization, quantum cluster equilibrium, density functional theory, Analytical Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ff07163d62e19994df907cda298f32e

المؤلفون: Eva Perlt, Barbara Kirchner, Roman Elfgen, Werner Reckien, Shima Taherivardanjani, Estela Suarez

المصدر: Advanced theory and simulations 5(1), 2100293-(2022). doi:10.1002/adts.202100293

مصطلحات موضوعية: Statistics and Probability, ddc:050, Numerical Analysis, Multidisciplinary, Quality (physics), Materials science, Modeling and Simulation, Ab initio, Benchmarking, Molecular physics, Vibrational spectra

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c0790d150ac80b89f8106f30bb79f6e
https://hdl.handle.net/2128/30387

المؤلفون: Johannes Ingenmey, Oldamur Hollóczki, Jan Blasius, Eva Perlt, Michael von Domaros, Barbara Kirchner

المصدر: Angewandte Chemie. 131:3245-3249

مصطلحات موضوعية: Chemistry, General Medicine

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6f0359971d27051a920eeb39a603c28c
https://doi.org/10.1002/ange.201811839

المؤلفون: Alireza Marefat Khah, Florian Weigend, Michael Diedenhofen, Filipp Furche, Yannick J. Franzke, Sonia Coriani, Christoph van Wüllen, Michael E. Harding, David P. Tew, Saswata Roy, Matthias Rückert, Dmitrij Rappoport, Sree Ganesh Balasubramani, Uwe Huniar, Christof Hättig, Enrico Tapavicza, Marek Sierka, Benjamin Helmich-Paris, Fabian Mack, Martin Kaupp, Shane M. Parker, Kevin Reiter, Marius S. Frank, Jason M. Yu, Arnim Hellweg, Christof Holzer, Thomas Müller, Artur Wodyński, Vamsee K. Voora, Sarah Karbalaei Khani, Brian Nguyen, Gunnar Schmitz, Robin Grotjahn, Eva Perlt, Guo P. Chen

المصدر: Balasubramani, S G, Chen, G P, Coriani, S, Diedenhofen, M, Frank, M S, Franzke, Y J, Furche, F, Grotjahn, R, Harding, M E, Hättig, C, Hellweg, A, Helmich-Paris, B, Holzer, C, Huniar, U, Kaupp, M, Marefat Khah, A, Karbalaei Khani, S, Müller, T, Mack, F, Nguyen, B D, Parker, S M, Perlt, E, Rappoport, D, Reiter, K, Roy, S, Rückert, M, Schmitz, G, Sierka, M, Tapavicza, E, Tew, D P, van Wüllen, C, Voora, V K, Weigend, F, Wodyński, A & Yu, J M 2020, ' TURBOMOLE : Modular program suite for ab initio quantum-chemical and condensed-matter simulations ', The Journal of Chemical Physics, vol. 152, no. 18, 184107 . https://doi.org/10.1063/5.0004635
The journal of chemical physics 152(18), 184107-(2020). doi:10.1063/5.0004635
The journal of chemical physics, 152 (18), Article: 184107
The Journal of Chemical Physics
The Journal of chemical physics, vol 152, iss 18

مصطلحات موضوعية: Workstation, Computer science, Gaussian, Chemistry & allied sciences, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Computational science, law.invention, ARTICLES, symbols.namesake, Engineering, Software, law, Theoretical Methods and Algorithms, Computer cluster, 0103 physical sciences, ddc:530, Physical and Theoretical Chemistry, Chemical Physics, Software suite, 010304 chemical physics, business.industry, Software development, Modular design, 0104 chemical sciences, Workflow, Physical Sciences, Chemical Sciences, ddc:540, symbols, ddc:541, business

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea868e9c9a0cab9289b80e575b423570
https://orbit.dtu.dk/en/publications/5fac7945-6a48-480a-add3-872174730c26