Literatura académica sobre el tema "Quantum Chemical Computation"
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Artículos de revistas sobre el tema "Quantum Chemical Computation"
Huggins, William J., Bryan A. O’Gorman, Nicholas C. Rubin, David R. Reichman, Ryan Babbush y Joonho Lee. "Unbiasing fermionic quantum Monte Carlo with a quantum computer". Nature 603, n.º 7901 (16 de marzo de 2022): 416–20. http://dx.doi.org/10.1038/s41586-021-04351-z.
Texto completoSarotti, Ariel M. "Quantum chemical computation and machine learning in NMR". Magnetic Resonance in Chemistry 58, n.º 6 (6 de abril de 2020): 477. http://dx.doi.org/10.1002/mrc.5016.
Texto completoCLARK, JOHN W., DENNIS G. LUCARELLI y TZYH-JONG TARN. "CONTROL OF QUANTUM SYSTEMS". International Journal of Modern Physics B 17, n.º 28 (10 de noviembre de 2003): 5397–411. http://dx.doi.org/10.1142/s021797920302051x.
Texto completoGaita-Ariño, A., F. Luis, S. Hill y E. Coronado. "Molecular spins for quantum computation". Nature Chemistry 11, n.º 4 (22 de marzo de 2019): 301–9. http://dx.doi.org/10.1038/s41557-019-0232-y.
Texto completoLi, Junxu y Sabre Kais. "Entanglement classifier in chemical reactions". Science Advances 5, n.º 8 (agosto de 2019): eaax5283. http://dx.doi.org/10.1126/sciadv.aax5283.
Texto completoKirby, William M., Andrew Tranter y Peter J. Love. "Contextual Subspace Variational Quantum Eigensolver". Quantum 5 (14 de mayo de 2021): 456. http://dx.doi.org/10.22331/q-2021-05-14-456.
Texto completoLisnchenko, M. O. y 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, n.º 4 (10 de enero de 2023): 305–11. http://dx.doi.org/10.17073/1609-3577-2022-4-305-311.
Texto completoLloyd, Austin, Helen Moylan y Joseph McDouall. "Modelling the Effect of Zero-Field Splitting on the 1H, 13C and 29Si Chemical Shifts of Lanthanide and Actinide Compounds". Magnetochemistry 5, n.º 1 (11 de enero de 2019): 3. http://dx.doi.org/10.3390/magnetochemistry5010003.
Texto completoAlkan, Fahri y 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, n.º 38 (2015): 25014–26. http://dx.doi.org/10.1039/c5cp03348a.
Texto completoGenoni, 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, n.º 2 (11 de febrero de 2020): 172–79. http://dx.doi.org/10.1107/s205327332000042x.
Texto completoTesis sobre el tema "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.
Texto completoFaglioni, 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.
Texto completoRemmert, 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.
Texto completoFransson, 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.
Texto completoThis 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.
Texto completoPhadungsukanan, 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.
Texto completoRönnby, 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.
Texto completoTekin, 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.
Texto completoParameswaran, 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.
Texto completoPeterson, 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/.
Texto completoLibros sobre el tema "Quantum Chemical Computation"
Kostyukov, Viktor. Theory of quantum chemistry. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1090584.
Texto completoSimkin, B. I͡A. Quantum chemical and statistical theory of solutions: A computational approach. Editado por Sheĭkhet I. I. London: Ellis Horwood, 1995.
Buscar texto completoW, Bauschlicher Charles, Schwenke David W y United States. National Aeronautics and Space Administration., eds. Chemical calculations on Cray computers. [Washington, D.C.]: National Aeronautics and Space Administration, 1989.
Buscar texto completoA computational approach to chemistry. Oxford: Blackwell Scientific Publications, 1990.
Buscar texto completoUnited 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.
Buscar texto completoEugene, Levin y 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.
Buscar texto completoEugene, Levin y 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.
Buscar texto completoUnited 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.
Buscar texto completoCenter, Ames Research y 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.
Buscar texto completoCenter, Ames Research y 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.
Buscar texto completoCapítulos de libros sobre el tema "Quantum Chemical Computation"
Gaitan, Frank y Franco Nori. "Density Functional Theory and Quantum Computation". En Advances in Chemical Physics, 137–50. Hoboken, New Jersey: John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch05.
Texto completoKais, Sabre. "Introduction to Quantum Information and Computation for Chemistry". En Advances in Chemical Physics, 1–38. Hoboken, New Jersey: John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch01.
Texto completoMerrill, J. True y Kenneth R. Brown. "Progress in Compensating Pulse Sequences for Quantum Computation". En Advances in Chemical Physics, 241–94. Hoboken, New Jersey: John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch10.
Texto completoKarwowski, Jacek. "Quantum-Chemical Models". En Problem Solving in Computational Molecular Science, 37–84. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-009-0039-4_2.
Texto completoPopelier, Paul L. A. "On Quantum Chemical Topology". En 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.
Texto completoIshimura, Kazuya y Masato Kobayashi. "Large-Scale Quantum Chemical". En 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.
Texto completoRamakrishnan, Raghunathan y O. Anatole von Lilienfeld. "Machine Learning, Quantum Chemistry, and Chemical Space". En Reviews in Computational Chemistry, 225–56. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2017. http://dx.doi.org/10.1002/9781119356059.ch5.
Texto completoColvin, Michael E., Robert A. Whiteside y Henry F. Schaefer. "Quantum Chemical Methods for Massively Parallel Computers". En Methods in Computational Chemistry, 167–237. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-7416-3_4.
Texto completoAntoine, Rodolphe y Vlasta Bonačić-Koutecký. "Computational Evaluation of Optical Nonlinearities: Quantum Chemical Approaches". En 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.
Texto completoAmaouch, Mohamed, Eric Renault, Gilles Montavon, Nicolas Galland y Julien Pilmé. "Quantum Chemical Topology in the Field of Quasirelativistic Quantum Calculations". En 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.
Texto completoActas de conferencias sobre el tema "Quantum Chemical Computation"
Saracoglu, Murat, Fatma Kandemirli, Mohammed A. Amin, Can Dogan Vurdu, Muhammet Serdar Cavus y Gokhan Say ner. "The Quantum Chemical Calculations of Some Thiazole Derivatives". En 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.
Texto completoAyala, R., J. M. Martinez, R. R. Pappalardo, A. Munoz-Paez, E. Sanchez Marcos, Theodore E. Simos y George Maroulis. "The Aquation of Po(IV): A Quantum Chemical Study." En 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.
Texto completoBailleux, Stephane, Hiroyuki Ozeki, Shohei Aiba y Denis Duflot. "NITROSYL IODIDE, INO: MILLIMETER-WAVE SPECTROSCOPY GUIDED BY AB INITIO QUANTUM CHEMICAL COMPUTATION". En 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.fd08.
Texto completoAndré, J. M., M. Cl André, J. G. Fripiat, C. Lambert, Theodore E. Simos y George Maroulis. "Quantum Chemistry and Non-Equilibrium Thermodynamics: Does Chaos Play a Role in Quantum Chemical Calculations?" En 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.
Texto completoQuack, Martin, Theodore E. Simos y George Maroulis. "Recent Results in Quantum Chemical Kinetics from High Resolution Spectroscopy". En 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.
Texto completoTakahashi, Hideaki, Yuichi Iwata, Ryohei Kishi, Masayoshi Nakano, George Maroulis y Theodore E. Simos. "A Novel Quantum Chemical Approach to the Computation of the Solvation Free Energy of a Biological Molecule with Structural Flexibility". En 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.
Texto completoNechaev, I., A. Vvedenskii, S. Grushevskaya, Theodore E. Simos y George Maroulis. "Quantum Chemical Study of Cl[sup −] Anion Adsorption on Low-Index Faces of Cu, Ag and Au from Aqueous Solutions". En 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.
Texto completoWagnière, Georges H. y Jürgen B. Hutter. "Theoretical Considerations on Second-Order Nonlinearities of Organic Molecules". En Nonlinear Optical Properties of Materials. Washington, D.C.: Optica Publishing Group, 1988. http://dx.doi.org/10.1364/nlopm.1988.ma2.
Texto completoPhillips, Mark C., Austin Butler, Nick G. Glumac, Michael D. DeMagistris, Morgan Ruesch, Andrea C. Zambon y Neeraj Sinha. "Broadband H2O and Temperature Measurements in Dynamic H2/O2 Flames using a Swept-Wavelength ECQCL". En 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.
Texto completoAltschuh, Joachim, Stefan Sixt y Rainer Brüggemann. "Modelling of photobacteria toxicity using quantum-chemical descriptors". En The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47827.
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