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Artykuły w czasopismach na temat "Quantum chemistry"
Johnson, Jeffrey Allan. "The Case of the Missing German Quantum Chemists". Historical Studies in the Natural Sciences 43, nr 4 (listopad 2012): 391–452. http://dx.doi.org/10.1525/hsns.2013.43.4.391.
Pełny tekst źródłaW.J.O.-T. "Quantum Chemistry". Journal of Molecular Structure: THEOCHEM 279 (luty 1993): 321–22. http://dx.doi.org/10.1016/0166-1280(93)90081-l.
Pełny tekst źródłaJ.W. "Quantum chemistry". Journal of Molecular Structure: THEOCHEM 121 (marzec 1985): 317. http://dx.doi.org/10.1016/0166-1280(85)80072-5.
Pełny tekst źródłaW, J. "Quantum chemistry". Journal of Molecular Structure: THEOCHEM 136, nr 1-2 (marzec 1986): 201. http://dx.doi.org/10.1016/0166-1280(86)87075-0.
Pełny tekst źródłaRempel, A. A., O. V. Ovchinnikov, I. A. Weinstein, S. V. Rempel, Yu V. Kuznetsova, A. V. Naumov, M. S. Smirnov, I. Yu Eremchev, A. S. Vokhmintsev i S. S. Savchenko. "Quantum dots: modern methods of synthesis and optical properties". Russian Chemical Reviews 93, nr 4 (kwiecień 2024): RCR5114. http://dx.doi.org/10.59761/rcr5114.
Pełny tekst źródłaClark, Timothy, i Martin G. Hicks. "Models of necessity". Beilstein Journal of Organic Chemistry 16 (13.07.2020): 1649–61. http://dx.doi.org/10.3762/bjoc.16.137.
Pełny tekst źródłaBarden, Christopher J., i Henry F. Schaefer. "Quantum chemistry in the 21st century (Special topic article)". Pure and Applied Chemistry 72, nr 8 (1.01.2000): 1405–23. http://dx.doi.org/10.1351/pac200072081405.
Pełny tekst źródłaMakushin, K. M., M. D. Sapova i A. K. Fedorov. "Quantum computing library for quantum chemistry applications". Journal of Physics: Conference Series 2701, nr 1 (1.02.2024): 012032. http://dx.doi.org/10.1088/1742-6596/2701/1/012032.
Pełny tekst źródłaArrazola, Juan Miguel, Olivia Di Matteo, Nicolás Quesada, Soran Jahangiri, Alain Delgado i Nathan Killoran. "Universal quantum circuits for quantum chemistry". Quantum 6 (20.06.2022): 742. http://dx.doi.org/10.22331/q-2022-06-20-742.
Pełny tekst źródłaHastings, Matthew B., Dave Wecker, Bela Bauer i Matthias Troyer. "Improving quantum algorithms for quantum chemistry". Quantum Information and Computation 15, nr 1&2 (styczeń 2015): 1–21. http://dx.doi.org/10.26421/qic15.1-2-1.
Pełny tekst źródłaRozprawy doktorskie na temat "Quantum chemistry"
Altunata, Serhan. "Generalized quantum defect methods in quantum chemistry". Thesis, Massachusetts Institute of Technology, 2006. http://hdl.handle.net/1721.1/36257.
Pełny tekst źródłaVita.
Includes bibliographical references (p. 247-254).
The reaction matrix of multichannel quantum defect theory, K, gives a complete picture of the electronic structure and the electron - nuclear dynamics for a molecule. The reaction matrix can be used to examine both bound states and free electron scattering properties of molecular systems, which are characterized by a Rydberg/scattering electron incident on an ionic-core. An ab initio computation of the reaction matrix for fixed molecular geometries is a substantive but important theoretical effort. In this thesis, a generalized quantum defect method is presented for determining the reaction matrix in a form which minimizes its energy dependence. This reaction matrix method is applied to the Rydberg electronic structure of Calcium monofluoride. The spectroscopic quantum defects for the ... states of CaF are computed using an effective one-electron calculation. Good agreement with the experimental values is obtained. The E-symmetry eigenquantum defects obtained from the CaF reaction matrix are found to have an energy dependence characteristic of a resonance. The analysis shows that the main features of the energy-dependent structure in the eigenphases are a consequence of a broad shape resonance in the 2E+ Rydberg series.
(cont.) This short-lived resonance is spread over the entire 2E+ Rydberg series and extends well into the ionization continuum. The effect of the shape resonance is manifested as a global "scarring" of the Rydberg spectrum, which is distinct from the more familiar local level-perturbations. This effect has been unnoticed in previous analyses. The quantum chemical foundation of the quantum defect method is established by a many-electron generalization of the reaction matrix calculation. Test results that validate the many-electron theory are presented for the quantum defects of the lsagnpo, E+ Rydberg series of the hydrogen molecule. It is possible that the reaction matrix calculations on CaF and H2 can pave the way for a novel type of quantum chemistry that aims to calculate the electronic structure over the entire bound-state region, as opposed to the current methods that focus on state by state calculations.
by Serhan Altunata.
Ph.D.
Njegic, Bosiljka. "Cooking up quantum chemistry". [Ames, Iowa : Iowa State University], 2008.
Znajdź pełny tekst źródłaRudberg, Elias. "Quantum Chemistry for Large Systems". Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4561.
Pełny tekst źródłaGilbert, A. T. B. "Density methods in quantum chemistry". Thesis, University of Cambridge, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.599402.
Pełny tekst źródłaStrange, Robin. "Electron correlation in quantum chemistry". Thesis, University of Birmingham, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.289793.
Pełny tekst źródłaMurray, Christopher William. "Quantum chemistry for large molecules". Thesis, University of Cambridge, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.317841.
Pełny tekst źródłaRubensson, Emanuel H. "Matrix Algebra for Quantum Chemistry". Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9447.
Pełny tekst źródłaPye, Cory C. "Applications of optimization to quantum chemistry". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp05/nq23109.pdf.
Pełny tekst źródłaLing, Song. "Aspects of quantum dynamics in chemistry /". Thesis, Connect to this title online; UW restricted, 1990. http://hdl.handle.net/1773/11620.
Pełny tekst źródłaBast, Radovan. "Quantum chemistry beyond the charge density". Université Louis Pasteur (Strasbourg) (1971-2008), 2008. https://publication-theses.unistra.fr/public/theses_doctorat/2008/BAST_Radovan_2008.pdf.
Pełny tekst źródłaThis thesis focuses on the calculation and visualization of molecular properties within the 4-component relativistic framework. Response theory together with density functional theory (DFT) within the Kohn-Sham approach are the main tools. The implementation of closed-shell linear and quadratic response functions within time-dependent DFT in the 4-component relativistic framework is presented with extensions that include contributions from the spin density. This thesis contains the first 4-component relativistic Hartree-Fock study of parity-violating effects on nuclear magnetic resonance parameters. An analytical real-space approach to frequency-dependent second-order molecular properties within the 4-component relativistic framework is introduced together with tools for the visualization of higher-order molecular properties based on the finite perturbation approach
Książki na temat "Quantum chemistry"
N, Levine Ira. Quantum chemistry. Wyd. 6. Upper Saddle River, N.J: Prentice Hall, 2008.
Znajdź pełny tekst źródłaVeszprémi, Tamás, i Miklós Fehér. Quantum Chemistry. Boston, MA: Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4189-9.
Pełny tekst źródłaLowe, John P. Quantum chemistry. Wyd. 2. Boston: Academic Press, 1993.
Znajdź pełny tekst źródłaN, Levine Ira. Quantum chemistry. Wyd. 5. Upper Saddle River, N.J: Prentice Hall, 2000.
Znajdź pełny tekst źródłaN, Levine Ira. Quantum chemistry. Wyd. 3. USA: Allyn & Bacon, 1991.
Znajdź pełny tekst źródłaMcQuarrie, Donald A. Quantum chemistry. Wyd. 2. Sausalito, Calif: University Science Books, 2007.
Znajdź pełny tekst źródłaLowe, John P. Quantum chemistry. Wyd. 3. Amsterdam: Elsevier, 2005.
Znajdź pełny tekst źródłaPrasad, R. K. Quantum chemistry. New York: Wiley, 1992.
Znajdź pełny tekst źródłaLowe, John P. Quantum chemistry. Wyd. 3. Burlington, MA: Elsevier Academic Press, 2006.
Znajdź pełny tekst źródłaN, Levine Ira. Quantum chemistry. Wyd. 4. Englewood Cliffs, N.J: Prentice Hall, 1991.
Znajdź pełny tekst źródłaCzęści książek na temat "Quantum chemistry"
Simões, Ana. "Quantum Chemistry". W Compendium of Quantum Physics, 518–23. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-70626-7_158.
Pełny tekst źródłaTsuneda, Takao. "Quantum Chemistry". W Density Functional Theory in Quantum Chemistry, 1–33. Tokyo: Springer Japan, 2014. http://dx.doi.org/10.1007/978-4-431-54825-6_1.
Pełny tekst źródłaBattaglia, Franco, i Thomas F. George. "Quantum Chemistry". W Fundamentals in Chemical Physics, 141–82. Dordrecht: Springer Netherlands, 1998. http://dx.doi.org/10.1007/978-94-017-1636-9_4.
Pełny tekst źródłaHandy, Nicholas C., i S. F. Boys. "Quantum chemistry". W 100 Years of Physical Chemistry, 57–66. Cambridge: Royal Society of Chemistry, 2007. http://dx.doi.org/10.1039/9781847550002-00057.
Pełny tekst źródłaPène, Olivier, Karl Jansen, Norman H. Christ, Norman H. Christ i Salvador Coll. "Quantum Chemistry". W Encyclopedia of Parallel Computing, 1689. Boston, MA: Springer US, 2011. http://dx.doi.org/10.1007/978-0-387-09766-4_2418.
Pełny tekst źródłaWilson, Stephen. "Quantum Chemistry". W Chemistry by Computer, 41–83. Boston, MA: Springer US, 1986. http://dx.doi.org/10.1007/978-1-4613-2137-8_4.
Pełny tekst źródłaCasadesús, Ricard. "Quantum Chemistry". W Encyclopedia of Sciences and Religions, 1921–22. Dordrecht: Springer Netherlands, 2013. http://dx.doi.org/10.1007/978-1-4020-8265-8_1666.
Pełny tekst źródłaOnishi, Taku. "Helium Chemistry". W Quantum Computational Chemistry, 277–85. Singapore: Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_15.
Pełny tekst źródłaDua, Amita, i Chayannika Singh. "Basics of Computational Chemistry". W Quantum Chemistry, 565–91. London: CRC Press, 2024. http://dx.doi.org/10.1201/9781003490135-11.
Pełny tekst źródłaSautet, Philippe. "Quantum Chemistry Methods". W Characterization of Solid Materials and Heterogeneous Catalysts, 1119–45. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2012. http://dx.doi.org/10.1002/9783527645329.ch24.
Pełny tekst źródłaStreszczenia konferencji na temat "Quantum chemistry"
Maroulis, George. "Computational quantum chemistry". W INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771781.
Pełny tekst źródłaEllinger, Yves. "The Quantum Chemistry alternative". W Second international conference on atomic and molecular data and their applications. AIP, 2000. http://dx.doi.org/10.1063/1.1336283.
Pełny tekst źródłaFedorov, Dmitry, Matthew Otten, Byeol Kang, Anouar Benali, Salman Habib, Stephen Gray i Yuri Alexeev. "Quantum Resource Estimation for Quantum Chemistry Algorithms". W 2022 IEEE International Conference on Quantum Computing and Engineering (QCE). IEEE, 2022. http://dx.doi.org/10.1109/qce53715.2022.00144.
Pełny tekst źródłaSingh, Harshdeep. "Analytic Quantum Gradient Descent in Quantum Chemistry Simulations". W Quantum 2.0. Washington, D.C.: Optica Publishing Group, 2022. http://dx.doi.org/10.1364/quantum.2022.qw2a.4.
Pełny tekst źródłaFreedman, Danna. "Chemistry for quantum information science". W Quantum Sensing, Imaging, and Precision Metrology, redaktorzy Selim M. Shahriar i Jacob Scheuer. SPIE, 2023. http://dx.doi.org/10.1117/12.2657322.
Pełny tekst źródłaYuan, Zhiyang, Lila V. H. Rodgers, Jared Rovny, Sorawis Sangtawesin, Srikanth Srinivasan, James Allred, Nathalie P. de Leon i Patryk Gumann. "Ultrahigh Vacuum Surface Chemistry For Nanoscale Sensors In Diamond". W Quantum 2.0. Washington, D.C.: Optica Publishing Group, 2022. http://dx.doi.org/10.1364/quantum.2022.qtu2a.11.
Pełny tekst źródła"THE CROSS-PLATFORM QUANTUM CHEMISTRY SOFTWARE FOR COLLEGE CHEMISTRY EDUCATION". W 2nd International Conference on Computer Supported Education. SciTePress - Science and and Technology Publications, 2010. http://dx.doi.org/10.5220/0002793104380441.
Pełny tekst źródłaPerera, Ajith, Theodore E. Simos i George Maroulis. "Predictive Quantum Chemistry: A Step Toward “Chemistry Without Test Tubes”". W COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2835948.
Pełny tekst źródłaMa, Jonathan H., Han Wang, David Prendergast, Andrew R. Neureuther i Patrick Naulleau. "Investigating EUV radiation chemistry with first principle quantum chemistry calculations". W International Conference on Extreme Ultraviolet Lithography 2019, redaktorzy Kurt G. Ronse, Paolo A. Gargini, Patrick P. Naulleau i Toshiro Itani. SPIE, 2019. http://dx.doi.org/10.1117/12.2538558.
Pełny tekst źródłaYuen-Zhou, Joel. "Controlling chemistry with vibrational polaritons". W Conference on Coherence and Quantum Optics. Washington, D.C.: OSA, 2019. http://dx.doi.org/10.1364/cqo.2019.w4b.4.
Pełny tekst źródłaRaporty organizacyjne na temat "Quantum chemistry"
Aspuru-Guzik, Alan. Quantum Computing for Quantum Chemistry. Fort Belvoir, VA: Defense Technical Information Center, wrzesień 2010. http://dx.doi.org/10.21236/ada534093.
Pełny tekst źródłaAuthor, Not Given. Computational quantum chemistry website. Office of Scientific and Technical Information (OSTI), sierpień 1997. http://dx.doi.org/10.2172/7376091.
Pełny tekst źródłaTaube, Andrew Garvin. Steps toward fault-tolerant quantum chemistry. Office of Scientific and Technical Information (OSTI), maj 2010. http://dx.doi.org/10.2172/992330.
Pełny tekst źródłaUmrigar, Cyrus J. Quantum Chemistry via Walks in Determinant Space. Office of Scientific and Technical Information (OSTI), styczeń 2016. http://dx.doi.org/10.2172/1233718.
Pełny tekst źródłaC. F. Melius i M. D. Allendorf. Bond additivity corrections for quantum chemistry methods. Office of Scientific and Technical Information (OSTI), kwiecień 1999. http://dx.doi.org/10.2172/751014.
Pełny tekst źródłaSholl, David. Quantum Chemistry for Surface Segregation in Metal Alloys. Office of Scientific and Technical Information (OSTI), sierpień 2006. http://dx.doi.org/10.2172/1109080.
Pełny tekst źródłaHollingsworth, Jennifer. Advanced Quantum Emitters: Chemistry, Photophysics, Integration and Application. Office of Scientific and Technical Information (OSTI), maj 2021. http://dx.doi.org/10.2172/1781363.
Pełny tekst źródłaHarrison, Robert J., David E. Bernholdt, Bruce E. Bursten, Wibe A. De Jong, David A. Dixon, Kenneth G. Dyall, Walter V. Ermler i in. Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides. Office of Scientific and Technical Information (OSTI), sierpień 2002. http://dx.doi.org/10.2172/15010139.
Pełny tekst źródłaJones, H. W., i C. A. Weatherford. Analytical Methods Using Slater-Type Orbitals in Quantum Chemistry. Fort Belvoir, VA: Defense Technical Information Center, marzec 1992. http://dx.doi.org/10.21236/ada251044.
Pełny tekst źródłaMun, Eundeok. Yb-based heavy fermion compounds and field tuned quantum chemistry. Office of Scientific and Technical Information (OSTI), styczeń 2010. http://dx.doi.org/10.2172/985312.
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