Academic literature on the topic 'Open Shell Molecular Systems'
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Journal articles on the topic "Open Shell Molecular Systems"
Nakano, Masayoshi, and Benoît Champagne. "Nonlinear optical properties in open-shell molecular systems." Wiley Interdisciplinary Reviews: Computational Molecular Science 6, no. 2 (February 25, 2016): 198–210. http://dx.doi.org/10.1002/wcms.1242.
Full textZhang, Yu, Linqiu Li, Sergei Tretiak, and Tammie Nelson. "Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems." Journal of Chemical Theory and Computation 16, no. 4 (March 2, 2020): 2053–64. http://dx.doi.org/10.1021/acs.jctc.9b00928.
Full textFeldt, Milica, and Ricardo A. Mata. "Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems." Journal of Chemical Theory and Computation 14, no. 10 (August 28, 2018): 5192–202. http://dx.doi.org/10.1021/acs.jctc.8b00727.
Full textNakano, Masayoshi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa, and Benoît Champagne. "Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems." Journal of Physical Chemistry A 121, no. 4 (January 20, 2017): 861–73. http://dx.doi.org/10.1021/acs.jpca.6b11647.
Full textNakano, Masayoshi, and Benoît Champagne. "Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics." Journal of Physical Chemistry Letters 6, no. 16 (August 7, 2015): 3236–56. http://dx.doi.org/10.1021/acs.jpclett.5b00956.
Full textHaque, Azizul, and Uzi Kaldor. "Open-shell coupled-cluster theory applied to atomic and molecular systems." Chemical Physics Letters 117, no. 4 (June 1985): 347–51. http://dx.doi.org/10.1016/0009-2614(85)85242-8.
Full textPerlt, Eva, Christina Apostolidou, Melanie Eggers, and Barbara Kirchner. "Unrestricted Floating Orbitals for the Investigation of Open Shell Systems." International Journal of Chemistry 8, no. 1 (January 26, 2016): 194. http://dx.doi.org/10.5539/ijc.v8n1p194.
Full textCheng, Lixue, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, and Thomas F. Miller. "Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression." Journal of Chemical Physics 157, no. 15 (October 21, 2022): 154105. http://dx.doi.org/10.1063/5.0110886.
Full textFrishberg, C., L. Cohen, and P. Blumenau. "Hartree-fock density matrix equation: Open-shell systems." International Journal of Quantum Chemistry 18, S14 (June 19, 2009): 161–65. http://dx.doi.org/10.1002/qua.560180820.
Full textPruitt, Spencer R., Dmitri G. Fedorov, and Mark S. Gordon. "Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method." Journal of Physical Chemistry A 116, no. 20 (May 11, 2012): 4965–74. http://dx.doi.org/10.1021/jp302448z.
Full textDissertations / Theses on the topic "Open Shell Molecular Systems"
BRUNO, GIOVANNA. "QUANTUM OBSERVABLES OF OPEN-SHELL SYSTEMS. A THEORETICAL STUDY." Doctoral thesis, Università degli Studi di Milano, 2022. http://hdl.handle.net/2434/936434.
Full textRepiscak, Peter. "Computational chemistry for complex systems : open-shell molecules to conjugated organic materials." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3348.
Full textAnacker, Tony. "Incremental Scheme for Open-Shell Systems." Doctoral thesis, Universitätsbibliothek Chemnitz, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-197726.
Full textEconomides, George. "Investigations of open-shell open-shell Van der Waals complexes." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:e27330e0-2eaa-4181-af30-70e8b7a3a692.
Full textDennis, Christopher Roger. "High resolution spectroscopy of open shell clusters." Thesis, University of Oxford, 1997. http://ora.ox.ac.uk/objects/uuid:43ac8ad5-724a-4a23-a03f-3eb78e6f4e72.
Full textMurphy, Paul. "Development and applications of quantum chemistry to open shell systems." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3355.
Full textAchrainer, Florian. "The role of open-shell intermediates in biological and pharmaceutical systems." Diss., Ludwig-Maximilians-Universität München, 2015. http://nbn-resolving.de/urn:nbn:de:bvb:19-183081.
Full textChakravarty, Charusita. "Open shell van der Waals complexes : spectra and dynamics of Ar-OH." Thesis, University of Cambridge, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358606.
Full textAchrainer, Florian Verfasser], and Hendrik [Akademischer Betreuer] [Zipse. "The role of open-shell intermediates in biological and pharmaceutical systems / Florian Achrainer. Betreuer: Hendrik Zipse." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2015. http://d-nb.info/107237661X/34.
Full textKemp, Christopher McGowan. "The cellular ligand field stabilisation energy : a new term for modelling open-shell transition metals within molecular mechanics." Thesis, University of Bath, 1993. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.332779.
Full textBooks on the topic "Open Shell Molecular Systems"
Roychowdhury, Rina Basu. Polarization propagator calculations for open and closed shell systems. 1985.
Find full textShell Scripting Recipes: A Problem-Solution Approach (Expert's Voice in Open Source). Apress, 2005.
Find full textExcitation Energies and Properties of Open-Shell Singlet Molecules: Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission. Springer, 2014.
Find full textRice, Peter M., Alan J. Bleasby, and Jon C. Ison. Emboss Developer's Guide: Bioinformatics Programming. Cambridge University Press, 2011.
Find full textBioinformatics Programming with EMBOSS. Cambridge University Press, 2008.
Find full textRice, Peter M., Alan J. Bleasby, and Jon C. Ison. EMBOSS Developer's Guide: Bioinformatics Programming. Cambridge University Press, 2012.
Find full textRice, Peter M., Alan J. Bleasby, and Jon C. Ison. EMBOSS Developer's Guide: Bioinformatics Programming. Cambridge University Press, 2011.
Find full textBernstein, Joel. Polymorphism in Molecular Crystals. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780199655441.001.0001.
Full textSherwood, Dennis, and Paul Dalby. Temperature and heat. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198782957.003.0003.
Full textBook chapters on the topic "Open Shell Molecular Systems"
Kepenekian, M., R. Robles, R. Korytár, and N. Lorente. "Simulations of Constant Current STM Images of Open-Shell Systems." In Imaging and Manipulating Molecular Orbitals, 117–36. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-38809-5_10.
Full textKaldor, Uzi. "Open-Shell Coupled-Cluster Studies of Atomic and Molecular Systems." In Condensed Matter Theories, 83–92. Boston, MA: Springer US, 1988. http://dx.doi.org/10.1007/978-1-4613-0971-0_7.
Full textAquilanti, V., R. Candori, D. Cappelletti, and F. Pirani. "Potential Energy Curves of Open Shell Systems (Excimers) from Molecular Beam Scattering." In Nonequilibrium Processes in Partially Ionized Gases, 383–91. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-3780-9_27.
Full textMorita, Yasushi, and Akira Ueda. "Curved π-Conjugated Stable Open-Shell Systems Possessing Three-Dimensional Molecular/Electronic Spin Structures." In Fragments of Fullerenes and Carbon Nanotubes, 95–134. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9781118011263.ch4.
Full textKubo, Takashi. "Open-Shell π-Conjugated Hydrocarbons." In Organic Redox Systems, 287–309. Hoboken, NJ: John Wiley & Sons, Inc, 2015. http://dx.doi.org/10.1002/9781118858981.ch9.
Full textYon-Kahn, Jeannine, and Guy Hervé. "Living Beings, Open Systems." In Molecular and Cellular Enzymology, 63–82. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-642-01228-0_4.
Full textKahn, Olivier. "Bricks and Open-Shell Buildings in Molecular Magnetism." In Modular Chemistry, 287–302. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5582-3_26.
Full textVisser, O., P. J. C. Aerts, and L. Visscher. "Open Shell Relativistic Molecular Dirac-Hartree-Fock SCF-Program." In The Effects of Relativity in Atoms, Molecules, and the Solid State, 185–95. Boston, MA: Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3702-1_12.
Full textLindgren, Ingvar, and John Morrison. "Application of Perturbation Theory to Open-Shell Systems." In Atomic Many-Body Theory, 285–334. Berlin, Heidelberg: Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/978-3-642-61640-2_13.
Full textUrban, W., A. Hinz, W. Bohle, and D. Zeitz. "IR-Laser Spectroscopy of Free Radicals and Open-Shell Molecular Ions." In Laser/Optoelektronik in der Technik / Laser/Optoelectronics in Engineering, 120–23. Berlin, Heidelberg: Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/978-3-642-82638-2_24.
Full textConference papers on the topic "Open Shell Molecular Systems"
Glushkov, V. N., and Artyom Y. Tsaune. "State-specific perturbational treatment for correlation energy of open-shell systems." In 12th Symposium and School on High Resolution Molecular Spectroscopy, edited by Leonid N. Sinitsa, Yurii N. Ponomarev, and Valery I. Perevalov. SPIE, 1997. http://dx.doi.org/10.1117/12.267737.
Full textMiller, Terry A. "Clusters containing open-shell molecules." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1992. http://dx.doi.org/10.1364/oam.1992.mee1.
Full textYurchenko, Sergei, Maire Gorman, Elizaveta Pyatenko, Heng Li, James Ashford, and Jonathan Tennyson. "COMPUTING SPECTRA OF OPEN-SHELL DIATOMIC MOLECULES WITH DUO." In 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.wh05.
Full textYurchenko, Sergei. "NON-ADIABATIC CALCULATIONS OF SPECTRA OF OPEN-SHELL DIATOMIC MOLECULES." In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.we14.
Full textDouberly, Gary, and Christopher Moradi. "ON THE STARK EFFECT IN OPEN SHELL COMPLEXES EXHIBITING PARTIALLY QUENCHED ELECTRONIC ANGULAR MOMENTUM." In 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.th04.
Full textFawzy, Wafaa, and Jon Hougen. "AB INITIO EXPLORATION OF THE POTENTIAL ENERGY SURFACE OF THE O2-SO2 OPEN-SHELL COMPLEX." In 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.tk12.
Full textVARGA, S., A. ROSÉN, J. ANTON, and B. FRICKE. "RELATIVISTIC DENSITY FUNCTIONAL CALCULATIONS FOR OPEN–SHELL SYSTEMS." In Clusters and Nano-Assemblies - Physical and Biological Systems. WORLD SCIENTIFIC, 2005. http://dx.doi.org/10.1142/9789812701879_0003.
Full textKamath, Ayodh V. "Digitally Designed Architectural Form-Built Using Craft-Based Fabrication – Weaving a Complex Surface as a Bamboo Reticulated Shell." In CAADRIA 2013: Open Systems. CAADRIA, 2013. http://dx.doi.org/10.52842/conf.caadria.2013.623.
Full textNakano, Masayoshi, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoı̂t Champagne, and Edith Botek. "One- and two-photon absorptions in open-shell singlet systems." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771708.
Full textDatta, Dipayan, Debashis Mukherjee, Pawel Danielewicz, Piotr Piecuch, and Vladimir Zelevinsky. "A compact spin-free coupled-cluster theory for open-shell systems." In NUCLEI AND MESOSCOPIC PHYSICS: Workshop on Nuclei and Mesoscopic Physic - WNMP 2007. AIP, 2008. http://dx.doi.org/10.1063/1.2915614.
Full textReports on the topic "Open Shell Molecular Systems"
Barefoot, Susan F., Bonita A. Glatz, Nathan Gollop, and Thomas A. Hughes. Bacteriocin Markers for Propionibacteria Gene Transfer Systems. United States Department of Agriculture, June 2000. http://dx.doi.org/10.32747/2000.7573993.bard.
Full textBar-Joseph, Moshe, William O. Dawson, and Munir Mawassi. Role of Defective RNAs in Citrus Tristeza Virus Diseases. United States Department of Agriculture, September 2000. http://dx.doi.org/10.32747/2000.7575279.bard.
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