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1Dissertation/ Thesis
Thesis Advisors: UAM. Departamento de Química Física Aplicada
المصدر: Journal of Chemical Physics 137.9 (2012): 094303
0021-9606 (print)
1089-7690 (online)
094303
9
137مصطلحات موضوعية: Capture probabilities, Dynamical constraints, Global potential energy surfaces, Ion-induced dipole interaction, Quasiclassical trajectories, Rice-ramsperger-kassel-marcus, Unimolecular, Zero-point energies, Química
URL الوصول: http://hdl.handle.net/10486/667482
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2Academic Journal
المؤلفون: Wulf, Toshiki, Warneke, Jonas, Heine, Thomas
مصطلحات موضوعية: Bromine compounds, Chlorine compounds, Dissociation, Fluorine compounds, Free energy, Gibbs free energy, Hydrogen, Adsorption energies, Electrophilic natures, Heterolytic dissociation, Hydrogen adsorption, Near room temperature, Selective adsorption, Selective binding, Zero-point energies, Gas adsorption
Time: 540
وصف الملف: application/pdf
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3Academic Journal
مصطلحات موضوعية: Biophysics, Molecular Biology, Neuroscience, Physiology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ZPE, ATOMIC, Density Functional Geometries, geometrie, PBE, geometry-related error, 0-D, anharmonic zero-point energies, ab initio thermochemistry, Ab Initio Thermochemical Treatments, benchmarked 53 density functionals, accuracy, estimate bias corrections
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4Academic Journal
المؤلفون: Sibaev, Marat, Crittenden, Deborah
مصطلحات موضوعية: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, GAUSSIAN-BASIS SETS, CORRELATED MOLECULAR CALCULATIONS, RELATIVISTIC EFFECTIVE POTENTIALS, DENSITY-FUNCTIONAL THEORY, CONSISTENT BASIS-SETS, SPIN-ORBIT OPERATORS, ZERO-POINT ENERGIES, SCALE FACTORS, FORCE-FIELDS, NONCOVALENT INTERACTIONS, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, 0306 Physical Chemistry (incl. Structural), 0307 Theoretical and Computational Chemistry, Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry, Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry, Fields of Research::34 - Chemical sciences::3401 - Analytical chemistry::340101 - Analytical spectrometry
وصف الملف: application/pdf
Relation: Sibaev M, Crittenden DL (2015). Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models. The Journal of Physical Chemistry A. 119(52). 13107-13112.; https://hdl.handle.net/10092/105269; http://doi.org/10.1021/acs.jpca.5b11386
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5Academic Journal
المؤلفون: Forquet, Valérian, Sabate, Carles Miro, Chermette, Henry, Jacob, Guy, Labarthe, Emilie, Delalu, Henri, Darwich, Chaza
المساهمون: Laboratoire Hydrazines et Composés Energetiques Polyazotés (LHCEP), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-HERAKLES - SAFRAN-Centre National d'Études Spatiales Toulouse (CNES)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Chemometrics and theoretical chemistry. - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Centre d'Études du Bouchet (DGA Maitrise NRBC), Délégation Générale pour l'Armement, Hydrazines et Procédés (HP), Université de Lyon-Université de Lyon-SNPE-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), This work is part of the Ph.D. thesis of V.F., who acknowledges financial support by the CNRS (Centre National de la Recherche Scientifique) and the CNES (Centre National d'Etudes Spatiales). V.F. would like to thank Dr. P. Mignon for his assistance in using the cluster, Dr. E. Jeanneau for the crystal structure measurements, and Dr. F. R. Clemente from the Gaussian support team for his valuable help concerning the volume calculations.
المصدر: ISSN: 1861-4728.
مصطلحات موضوعية: DENSITY-FUNCTIONAL THEORY, QUANTUM-MECHANICAL CALCULATIONS, ZERO-POINT ENERGIES, COMPLETE BASIS-SET, SOLID-PHASE HEATS, FUNDAMENTAL VIBRATIONAL FREQUENCIES, ACCURATE THERMOCHEMICAL PROPERTIES, CORRELATED WAVE-FUNCTIONS, GAUSSIAN-BASIS SETS, SCALING FACTORS, energetic materials, heterocycles, nitrogen, quantum chemistry, thermodynamics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Relation: hal-01363814; https://hal.science/hal-01363814; https://hal.science/hal-01363814/document; https://hal.science/hal-01363814/file/forquet2016.pdf
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6Conference
المؤلفون: Erdem, Recai
المساهمون: Izmir Institute of Technology. Physics
مصطلحات موضوعية: Cosmology, Cosmological constants, Reversal symmetry, Zero-point energies
Relation: Blejske Delavnice iz Fizike; Konferans Öğesi - Uluslararası - Kurum Öğretim Elemanı; Erdem, R. (2010). Extra dimensional metric reversal symmetry and its prospect for cosmological constant and zero-point energy problems, automatic pauli-villars-like regularization, and an interesting kaluza-klein spectrum. In N. S. Mankoc Borstnik, H. B. Nielsen, and D. Lukman (Eds.), Proceedings to the 13th Workshop on What Comes Beyond the Standard Models, Bled, 12–22 July (pp. 45-59). Slovenia: DMFA.; http://hdl.handle.net/11147/2592; 11; 45; 59
الاتاحة: http://hdl.handle.net/11147/2592
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7Academic Journal
المؤلفون: Bonanos, Nikolaos, Huijser, A., Poulsen, Finn Willy
المصدر: Bonanos , N , Huijser , A & Poulsen , F W 2015 , ' H/D isotope effects in high temperature proton conductors ' , Solid State Ionics , vol. 275 , pp. 9-13 . https://doi.org/10.1016/j.ssi.2015.03.028
مصطلحات موضوعية: Proton conductor Isotope effect Hydrogen Deuterium Tritium Zero point energy, Carrier mobility, Deuterium, Electrochemical oxidation, Hydrogen, Protons, Tritium, Atomic mass, High temperature proton conductor, Isotope effect, Proton conductors, Proton-conducting electrolyte, Stable isotopes, Vibration frequency, Zero-point energies, Isotopes
وصف الملف: application/pdf
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8Academic Journal
المؤلفون: Carballo Rubio, Raúl, Barceló, Carlos, Garay, Luis Javier
مصطلحات موضوعية: Gravitational interaction, General Relativity, Experimental test, Cosmological constants, Statistical mechanics, Gravitation, Cosmology, Massless particles, Non-linear theory, Renormalization group, Zero-point energies
Relation: Publisher's version; Sí; Journal of Physics: Conference Series 600: 012032 (2015); http://hdl.handle.net/10261/133343
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9
المؤلفون: Pascal Larrégaray, Laurent Bonnet, Jean-Michel Launay, Manuel Lara
المساهمون: Institut des Sciences Moléculaires (ISM), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS), Université de Bordeaux (UB), Universidad Autonoma de Madrid (UAM), Institut de Physique de Rennes (IPR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS), CTQ2015-65033-P, PGC2018-09644-B-100 MINECO/FEDER, Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1 (UB)-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Universidad Autónoma de Madrid (UAM), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (30), pp.6439-6454. ⟨10.1021/acs.jpca.9b04938⟩
Journal of Physical Chemistry A, 2019, 123 (30), pp.6439-6454. ⟨10.1021/acs.jpca.9b04938⟩مصطلحات موضوعية: Opacity, chemical reaction, Work (thermodynamics), Zero-point energy, Semiclassical physics, rebound, Quantum Hall effect, 010402 general chemistry, 01 natural sciences, Trajectories, Total angular momentum quantum number, Chemical reactions, Quantum mechanics, 0103 physical sciences, [CHIM]Chemical Sciences, Cutoff, Classical reactions, Quantum dynamics, Physical and Theoretical Chemistry, Quantum, ComputingMilieux_MISCELLANEOUS, Classical trajectories, Zero-point energies, calculation, [PHYS]Physics [physics], Integral cross-sections, conformational transition, Approximate methods, Statistical calculations, 010304 chemical physics, Chemistry, Statistical approach, article, theoretical study, 0104 chemical sciences, Quantum theory, Molecular physics, Vibrational energies
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10Conference
المؤلفون: Erdem, Recai
مصطلحات موضوعية: Quantum theory, Cosmological constant, Extra dimensions, Reversal symmetry, Zero-point energies
جغرافية الموضوع: 10.1088/1742-6596/174/1/012067
Relation: Journal of Physics: Conference Series; Konferans Öğesi - Uluslararası - Kurum Öğretim Elemanı; http://doi.org/10.1088/1742-6596/174/1/012067; http://hdl.handle.net/11147/2455; 174; WOS:000300344200067; 2-s2.0-84861594889; N/A; Q3
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11Academic Journal
المؤلفون: De Mare, George, Bock, C.W.
المصدر: Chemical Data Collections, 15-16
مصطلحات موضوعية: Généralités, B3LYP/6-311++G(d,p), MP2(FC)/aug-cc-pVDZ, Total molecular energies (Etot), Unsubstituted linear polyenes, Zero point energies (EZPE)
وصف الملف: 1 full-text file(s): application/pdf
Relation: uri/info:doi/10.1016/j.cdc.2018.04.005; uri/info:pii/S2405830018300302; uri/info:scp/85046400441; https://dipot.ulb.ac.be/dspace/bitstream/2013/272864/1/Elsevier_256491.pdf; http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/272864
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12
المصدر: Journal of the American Chemical Society. 137:94-97
مصطلحات موضوعية: Magnetic Resonance Spectroscopy, Peroxyl radical, Photochemistry, Hydrogen atom abstraction, Biochemistry, quantum chemistry, chemistry.chemical_compound, hydrocarbon, Colloid and Surface Chemistry, Isotopes, Kinetic isotope effect, Tetralin, Competition reactions, deuterium, Zero-point energies, autooxidation, Molecular Structure, Autoxidation, Chemistry, tetralin derivative, Kinetic isotope effects, Hydrogen atom, Peroxides, reaction analysis, chemical reaction kinetics, Carrier mobility, H-atom abstraction, Oxidation-Reduction, Atoms, Free radical reactions, peroxy radical, Kinetic energy, Article, Catalysis, Abstracting, Oxidation, Quantum-mechanical tunneling, atomic particle, Various substrates, isotope, intramolecular competition, General Chemistry, Hydrocarbons, Hydrogen-atom transfer, Kinetics, nuclear magnetic resonance, Deuterium, Quantum theory, hydrogen, Intramolecular force, chemical structure, proton transport
وصف الملف: application/pdf
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13
المؤلفون: Lehnert, Bo
المصدر: Journal of Plasma Physics. 79(3):327-334
مصطلحات موضوعية: Coincidence problems, Cosmological constants, Gravitational forces, Matter and antimatters, Spectral distribution, Statistical equilibrium, Vacuum energy density, Zero-point energies
وصف الملف: print
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14
المؤلفون: Guy Jacob, Henri Delalu, Valérian Forquet, Chaza Darwich, Emilie Labarthe, Henry Chermette, Carles Miró Sabaté
المساهمون: Laboratoire Hydrazines et Composés Energetiques Polyazotés (LHCEP), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-HERAKLES - SAFRAN-Centre National d'Études Spatiales [Toulouse] (CNES)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chemometrics and Theoretical Chemistry - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre de Recherches du Bouchet, Herakles, Hydrazines et Procédés (HP), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-SNPE, This work is part of the Ph.D. thesis of V.F., who acknowledges financial support by the CNRS (Centre National de la Recherche Scientifique) and the CNES (Centre National d'Etudes Spatiales). V.F. would like to thank Dr. P. Mignon for his assistance in using the cluster, Dr. E. Jeanneau for the crystal structure measurements, and Dr. F. R. Clemente from the Gaussian support team for his valuable help concerning the volume calculations., Centre National de la Recherche Scientifique (CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-HERAKLES - SAFRAN-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)
المصدر: Chemistry-An Asian Journal
Chemistry-An Asian Journal, Wiley-VCH Verlag, 2016, 11 (5), pp.730-744. ⟨10.1002/asia.201501204⟩مصطلحات موضوعية: energetic materials, SOLID-PHASE HEATS, Ab initio, Ionic bonding, chemistry.chemical_element, Crystal structure, 010402 general chemistry, COMPLETE BASIS-SET, 01 natural sciences, 7. Clean energy, Biochemistry, Quantum chemistry, SCALING FACTORS, nitrogen, DENSITY-FUNCTIONAL THEORY, quantum chemistry, thermodynamics, CORRELATED WAVE-FUNCTIONS, FUNDAMENTAL VIBRATIONAL FREQUENCIES, Propellant, heterocycles, 010405 organic chemistry, Chemistry, Organic Chemistry, ACCURATE THERMOCHEMICAL PROPERTIES, GAUSSIAN-BASIS SETS, General Chemistry, QUANTUM-MECHANICAL CALCULATIONS, Nitrogen, Standard enthalpy of formation, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Physical chemistry, Density functional theory, ZERO-POINT ENERGIES
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15
المؤلفون: Vincenzo Barone, Malgorzata Biczysko, Julien Bloino
المساهمون: Bloino, J., M., Biczysko, Barone, Vincenzo
المصدر: Journal of chemical theory and computation 8 (2012): 1015–1036. doi:10.1021/ct200814m
info:cnr-pdr/source/autori:Bloino, Julien; Biczysko, Malgorzata; Barone, Vincenzo/titolo:General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies/doi:10.1021%2Fct200814m/rivista:Journal of chemical theory and computation/anno:2012/pagina_da:1015/pagina_a:1036/intervallo_pagine:1015–1036/volume:8مصطلحات موضوعية: Chemistry, Anharmonic Force Fields, Computation, Anharmonicity, Enthalpy, Transition state, Computer Science Applications, Maxima and minima, Singularity, Partition Functions, Vibrational Energy Levels, Perturbation theory (quantum mechanics), Statistical physics, Physical and Theoretical Chemistry, Physics::Chemical Physics, Spectroscopy, Zero-Point Energies, Nucleic-Acid Constituents
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16Academic Journal
المؤلفون: Ketkov, Sergey Yu, Selzle, Heinrich L.
مصطلحات موضوعية: info:eu-repo/classification/ddc, Local density approximation (local spin d. approxn. vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory) Molecular structure (optimized vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory) Cations Ionization potential Vibrational frequency (vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory) bisbenzene chromium sandwich compd vibrational frequency ionization energy benzenechromium cation sandwich vibrational frequency zero point ionization energy
Relation: https://mediatum.ub.tum.de/1174808
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17Academic Journal
المؤلفون: Kepp, Kasper Planeta
المصدر: Kepp , K P 2014 , ' Co-C Dissociation of Adenosylcobalamin (Coenzyme B-12): Role of Dispersion, Induction Effects, Solvent Polarity, and Relativistic and Thermal Corrections ' , Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory , vol. 118 , no. 34 , pp. 7104-7117 . https://doi.org/10.1021/jp503607k
مصطلحات موضوعية: CHEMISTRY, PHYSICS, DENSITY-FUNCTIONAL THEORY, CARBON BOND HOMOLYSIS, RIBONUCLEOSIDE TRIPHOSPHATE REDUCTASE, GENERALIZED GRADIENT APPROXIMATION, ELECTRONIC-STRUCTURE CALCULATIONS, DEPENDENT METHIONINE SYNTHASE, SPIN-CROSSOVER COMPLEXES, ZERO-POINT ENERGIES, TRANS AXIAL LIGAND, GLUTAMATE MUTASE
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18Academic Journal
المؤلفون: Tanatar, B.
المصدر: Journal of Low Temperature Physics
مصطلحات موضوعية: Bilayer dipolar Fermi gas, Collective modes, Drag effect, Background flow, Center-of-mass, Dispersion relations, Drag effects, Fermi gas, Partial derivatives, Zero-point energies, Dispersions, Electron gas, Fermions, Quantum chemistry, Drag
وصف الملف: application/pdf
Relation: http://dx.doi.org/10.1007/s10909-012-0823-0; 222291; http://hdl.handle.net/11693/20941
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19
المؤلفون: Bilal Tanatar
المساهمون: Tanatar, Bilal
المصدر: Journal of Low Temperature Physics
مصطلحات موضوعية: Fermi gas, Drag coefficient, Center-of-mass, Collective Modes, Superfluidity, Drag Effect, Bilayer Dipolar Fermi Gas, Dispersion relation, General Materials Science, Dispersions, Fermions, Background flow, Zero-point energies, Physics, Range (particle radiation), Condensed matter physics, Bilayer, Partial derivatives, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, Drag, Electron gas, Drag effects, Current (fluid), Quantum chemistry, Dispersion relations
وصف الملف: application/pdf
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20Academic Journal
المؤلفون: Martnez-Mesa, A., Yurchenko, S.N., Patchkovskii, S., Heine, T., Seifert, G.
مصطلحات موضوعية: Adsorbed fluids, Adsorption properties, Carbon foam, Department of Energy, Finite temperatures, Grand canonical ensemble, Gravimetric capacity, Hydrogen molecule, Low temperatures, Maxwell-Boltzmann statistics, Microscopic structures, Mobile applications, Molecular hydrogen, Particle densities, Quantum effects, Quantum liquids, Room temperature, Storage capacity, Zero-point energies, Density functional theory, Foams, High energy physics, Hydrogen, Molecular physics, Physisorption, Quantum electronics, Density of liquids
وصف الملف: text
Relation: The Journal of Chemical Physics, Volume: 135, Issue: 21, Publication date: 2011