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Статті в журналах з теми "Quantum Chemical Computation"
Huggins, William J., Bryan A. O’Gorman, Nicholas C. Rubin, David R. Reichman, Ryan Babbush, and Joonho Lee. "Unbiasing fermionic quantum Monte Carlo with a quantum computer." Nature 603, no. 7901 (March 16, 2022): 416–20. http://dx.doi.org/10.1038/s41586-021-04351-z.
Повний текст джерелаSarotti, Ariel M. "Quantum chemical computation and machine learning in NMR." Magnetic Resonance in Chemistry 58, no. 6 (April 6, 2020): 477. http://dx.doi.org/10.1002/mrc.5016.
Повний текст джерелаCLARK, JOHN W., DENNIS G. LUCARELLI, and TZYH-JONG TARN. "CONTROL OF QUANTUM SYSTEMS." International Journal of Modern Physics B 17, no. 28 (November 10, 2003): 5397–411. http://dx.doi.org/10.1142/s021797920302051x.
Повний текст джерелаGaita-Ariño, A., F. Luis, S. Hill, and E. Coronado. "Molecular spins for quantum computation." Nature Chemistry 11, no. 4 (March 22, 2019): 301–9. http://dx.doi.org/10.1038/s41557-019-0232-y.
Повний текст джерелаLi, Junxu, and Sabre Kais. "Entanglement classifier in chemical reactions." Science Advances 5, no. 8 (August 2019): eaax5283. http://dx.doi.org/10.1126/sciadv.aax5283.
Повний текст джерелаKirby, William M., Andrew Tranter, and Peter J. Love. "Contextual Subspace Variational Quantum Eigensolver." Quantum 5 (May 14, 2021): 456. http://dx.doi.org/10.22331/q-2021-05-14-456.
Повний текст джерелаLisnchenko, M. O., and S. I. Protasov. "Protein folding quantum circuit quantum circuit for bio material modelling compression." Izvestiya Vysshikh Uchebnykh Zavedenii. Materialy Elektronnoi Tekhniki = Materials of Electronics Engineering 25, no. 4 (January 10, 2023): 305–11. http://dx.doi.org/10.17073/1609-3577-2022-4-305-311.
Повний текст джерелаLloyd, Austin, Helen Moylan, and Joseph McDouall. "Modelling the Effect of Zero-Field Splitting on the 1H, 13C and 29Si Chemical Shifts of Lanthanide and Actinide Compounds." Magnetochemistry 5, no. 1 (January 11, 2019): 3. http://dx.doi.org/10.3390/magnetochemistry5010003.
Повний текст джерелаAlkan, Fahri, and C. Dybowski. "Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method." Physical Chemistry Chemical Physics 17, no. 38 (2015): 25014–26. http://dx.doi.org/10.1039/c5cp03348a.
Повний текст джерелаGenoni, Alessandro. "On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography." Acta Crystallographica Section A Foundations and Advances 76, no. 2 (February 11, 2020): 172–79. http://dx.doi.org/10.1107/s205327332000042x.
Повний текст джерелаДисертації з теми "Quantum Chemical Computation"
Green, Anthony James. "Computation of hydrogen bond basicity as a descriptor in bioisosterism : a quantum chemical topology perspective." Thesis, University of Manchester, 2013. https://www.research.manchester.ac.uk/portal/en/theses/computation-of-hydrogen-bond-basicity-as-a-descriptor-in-bioisosterism-a-quantum-chemical-topology-perspective(068da139-48b0-4881-a131-5c281fd4af8a).html.
Повний текст джерелаFaglioni, Francesco Goddard William A. "Quantum chemical computations of heterogeneous selective oxidation, STM images, and multiple bond reactions." Diss., Pasadena, Calif. : California Institute of Technology, 1998. http://resolver.caltech.edu/CaltechTHESIS:10202009-092753223.
Повний текст джерелаRemmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.
Повний текст джерелаFransson, Thomas. "Chemical bond analysis in the ten-electron series." Thesis, Linköping University, Department of Physics, Chemistry and Biology, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19554.
Повний текст джерелаThis thesis presents briefly the application of quantum mechanics on systems ofchemical interest, i.e., the field of quantum chemistry and computational chemistry.The molecules of the ten-electron series, hydrogen fluoride, water, ammonia,methane and neon, are taken as computational examples. Some applications ofquantum chemistry are then shown on these systems, with emphasis on the natureof the molecular bonds. Conceptual methods of chemistry and theoreticalchemistry for these systems are shown to be valid with some restrictions, as theseinterpretations does not represent physically measurable entities.The orbitals and orbital energies of neon is studied, the binding van der Waalsinteractionresulting in a Ne2 molecule is studied with a theoretical bond lengthof 3.23 °A and dissociation energy of 81.75 μEh. The equilibrium geometries ofFH, H2O, NH3 and CH4 are studied and the strength and character of the bondsinvolved evaluated using bond order, dipole moment, Mulliken population analysisand L¨owdin population analysis. The concept of electronegativity is studied in thecontext of electron transfer. Lastly, the barrier of inversion for NH3 is studied, withan obtained barrier height of 8.46 mEh and relatively constant electron transfer.
Dağtepe, Pınar Elmacı Nuran. "A computational study on the structure of allene polymers by using quantum chemical methods/." [s.l.]: [s.n.], 2005. http://library.iyte.edu.tr/tezler/master/kimya/T000348.pdf.
Повний текст джерелаPhadungsukanan, Weerapong. "Building a computational chemistry database system for the kinetic studies in combustion." Thesis, University of Cambridge, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.648233.
Повний текст джерелаRönnby, Karl. "Quantum Chemical Feasibility Study of Methylamines as Nitrogen Precursors in Chemical Vapor Deposition." Thesis, Linköpings universitet, Kemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-132812.
Повний текст джерелаTekin, Emine Deniz. "Investigation Of Biologically Important Small Molecules: Quantum Chemical And Molecular Dynamics Calculations." Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.
Повний текст джерелаParameswaran, Sreeja. "Solar Energy Conversion in Plants and Bacteria Studied Using FTIR Difference Spectroscopy and Quantum Chemical Computational Methodologies." Digital Archive @ GSU, 2009. http://digitalarchive.gsu.edu/phy_astr_diss/32.
Повний текст джерелаPeterson, Charles Campbell. "Accurate Energetics Across the Periodic Table Via Quantum Chemistry." Thesis, University of North Texas, 2015. https://digital.library.unt.edu/ark:/67531/metadc822822/.
Повний текст джерелаКниги з теми "Quantum Chemical Computation"
Kostyukov, Viktor. Theory of quantum chemistry. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1090584.
Повний текст джерелаSimkin, B. I͡A. Quantum chemical and statistical theory of solutions: A computational approach. Edited by Sheĭkhet I. I. London: Ellis Horwood, 1995.
Знайти повний текст джерелаW, Bauschlicher Charles, Schwenke David W, and United States. National Aeronautics and Space Administration., eds. Chemical calculations on Cray computers. [Washington, D.C.]: National Aeronautics and Space Administration, 1989.
Знайти повний текст джерелаA computational approach to chemistry. Oxford: Blackwell Scientific Publications, 1990.
Знайти повний текст джерелаUnited States. National Aeronautics and Space Administration., ed. Computed potential energy surfaces for chemical reactions: Semi-annual report for the period Jaunary 1, 1992 - June 30, 1992 ... Sunnyvale, CA: Eloret Institute, 1992.
Знайти повний текст джерелаEugene, Levin, and United States. National Aeronautics and Space Administration., eds. Computed potential energy surfaces for chemical reactions: Periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478. [Washington, D.C: National Aeronautics and Space Administration, 1993.
Знайти повний текст джерелаEugene, Levin, and United States. National Aeronautics and Space Administration., eds. Computed potential energy surfaces for chemical reactions: Periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478. [Washington, D.C: National Aeronautics and Space Administration, 1993.
Знайти повний текст джерелаUnited States. National Aeronautics and Space Administration, ed. Computed potential energy surfaces for chemical reactions: Semi-annual report for cooperative agreement NCC2-478 for the period January 1, 1988-June 30, 1988. Sunnyvale, CA: The Institute, 1988.
Знайти повний текст джерелаCenter, Ames Research, and Eloret Institute, eds. Computed potential energy surfaces for chemical reactions: Final technical report for cooperative agreement NCC2-478 for the funding period July 1, 1987 - January 31, 1994. Moffett Field, Calif: The Center, 1994.
Знайти повний текст джерелаCenter, Ames Research, and Eloret Institute, eds. Computed potential energy surfaces for chemical reactions: Final technical report for cooperative agreement NCC2-478 for the funding period July 1, 1987 - January 31, 1994. Moffett Field, Calif: The Center, 1994.
Знайти повний текст джерелаЧастини книг з теми "Quantum Chemical Computation"
Gaitan, Frank, and Franco Nori. "Density Functional Theory and Quantum Computation." In Advances in Chemical Physics, 137–50. Hoboken, New Jersey: John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch05.
Повний текст джерелаKais, Sabre. "Introduction to Quantum Information and Computation for Chemistry." In Advances in Chemical Physics, 1–38. Hoboken, New Jersey: John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch01.
Повний текст джерелаMerrill, J. True, and Kenneth R. Brown. "Progress in Compensating Pulse Sequences for Quantum Computation." In Advances in Chemical Physics, 241–94. Hoboken, New Jersey: John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch10.
Повний текст джерелаKarwowski, Jacek. "Quantum-Chemical Models." In Problem Solving in Computational Molecular Science, 37–84. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-009-0039-4_2.
Повний текст джерелаPopelier, Paul L. A. "On Quantum Chemical Topology." In Challenges and Advances in Computational Chemistry and Physics, 23–52. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29022-5_2.
Повний текст джерелаIshimura, Kazuya, and Masato Kobayashi. "Large-Scale Quantum Chemical." In The Art of High Performance Computing for Computational Science, Vol. 2, 159–201. Singapore: Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-9802-5_6.
Повний текст джерелаRamakrishnan, Raghunathan, and O. Anatole von Lilienfeld. "Machine Learning, Quantum Chemistry, and Chemical Space." In Reviews in Computational Chemistry, 225–56. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2017. http://dx.doi.org/10.1002/9781119356059.ch5.
Повний текст джерелаColvin, Michael E., Robert A. Whiteside, and Henry F. Schaefer. "Quantum Chemical Methods for Massively Parallel Computers." In Methods in Computational Chemistry, 167–237. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-7416-3_4.
Повний текст джерелаAntoine, Rodolphe, and Vlasta Bonačić-Koutecký. "Computational Evaluation of Optical Nonlinearities: Quantum Chemical Approaches." In Liganded silver and gold quantum clusters. Towards a new class of nonlinear optical nanomaterials, 29–38. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-64743-2_4.
Повний текст джерелаAmaouch, Mohamed, Eric Renault, Gilles Montavon, Nicolas Galland, and Julien Pilmé. "Quantum Chemical Topology in the Field of Quasirelativistic Quantum Calculations." In Challenges and Advances in Computational Chemistry and Physics, 553–82. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29022-5_20.
Повний текст джерелаТези доповідей конференцій з теми "Quantum Chemical Computation"
Saracoglu, Murat, Fatma Kandemirli, Mohammed A. Amin, Can Dogan Vurdu, Muhammet Serdar Cavus, and Gokhan Say ner. "The Quantum Chemical Calculations of Some Thiazole Derivatives." In 3rd International Conference on Computation for Science and Technology (ICCST-3). Paris, France: Atlantis Press, 2015. http://dx.doi.org/10.2991/iccst-15.2015.29.
Повний текст джерелаAyala, R., J. M. Martinez, R. R. Pappalardo, A. Munoz-Paez, E. Sanchez Marcos, Theodore E. Simos, and George Maroulis. "The Aquation of Po(IV): A Quantum Chemical Study." In 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/10.1063/1.2836239.
Повний текст джерелаBailleux, Stephane, Hiroyuki Ozeki, Shohei Aiba, and Denis Duflot. "NITROSYL IODIDE, INO: MILLIMETER-WAVE SPECTROSCOPY GUIDED BY AB INITIO QUANTUM CHEMICAL COMPUTATION." In 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.fd08.
Повний текст джерелаAndré, J. M., M. Cl André, J. G. Fripiat, C. Lambert, Theodore E. Simos, and George Maroulis. "Quantum Chemistry and Non-Equilibrium Thermodynamics: Does Chaos Play a Role in Quantum Chemical Calculations?" In 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/10.1063/1.2836024.
Повний текст джерелаQuack, Martin, Theodore E. Simos, and George Maroulis. "Recent Results in Quantum Chemical Kinetics from High Resolution Spectroscopy." In 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/10.1063/1.2836053.
Повний текст джерелаTakahashi, Hideaki, Yuichi Iwata, Ryohei Kishi, Masayoshi Nakano, George Maroulis, and Theodore E. Simos. "A Novel Quantum Chemical Approach to the Computation of the Solvation Free Energy of a Biological Molecule with Structural Flexibility." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). AIP, 2009. http://dx.doi.org/10.1063/1.3225309.
Повний текст джерелаNechaev, I., A. Vvedenskii, S. Grushevskaya, Theodore E. Simos, and George Maroulis. "Quantum Chemical Study of Cl[sup −] Anion Adsorption on Low-Index Faces of Cu, Ag and Au from Aqueous Solutions." In 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/10.1063/1.2836118.
Повний текст джерелаWagnière, Georges H., and Jürgen B. Hutter. "Theoretical Considerations on Second-Order Nonlinearities of Organic Molecules." In Nonlinear Optical Properties of Materials. Washington, D.C.: Optica Publishing Group, 1988. http://dx.doi.org/10.1364/nlopm.1988.ma2.
Повний текст джерелаPhillips, Mark C., Austin Butler, Nick G. Glumac, Michael D. DeMagistris, Morgan Ruesch, Andrea C. Zambon, and Neeraj Sinha. "Broadband H2O and Temperature Measurements in Dynamic H2/O2 Flames using a Swept-Wavelength ECQCL." In Laser Applications to Chemical, Security and Environmental Analysis. Washington, D.C.: Optica Publishing Group, 2022. http://dx.doi.org/10.1364/lacsea.2022.lth3e.1.
Повний текст джерелаAltschuh, Joachim, Stefan Sixt, and Rainer Brüggemann. "Modelling of photobacteria toxicity using quantum-chemical descriptors." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47827.
Повний текст джерела