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1Academic Journal
المؤلفون: Buendía-Atencio, Cristian, Gómez Heredia, Aura Ximena, Parra Correa, Darcy, Lorett Velásquez, Vaneza Paola
المصدر: Revista Colombiana de Ciencias Químico-Farmacéuticas; Vol. 51 No. 2 (2022) ; Revista Colombiana de Ciencias Químico-Farmacéuticas; Vol. 51 Núm. 2 (2022) ; Revista Colombiana de Ciencias Químico-Farmacéuticas; v. 51 n. 2 (2022) ; 1909-6356 ; 0034-7418
مصطلحات موضوعية: Computational thermochemistry, Quantum chemistry, Molecular structure, Composite methods, Chemical accuracy, termoquímica computacional, química quântica, estrutura molecular, métodos compostos, precisão química, química cuántica, estructura molecular, métodos compuestos, precisión química
وصف الملف: application/pdf
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2Academic Journal
المؤلفون: Jean-Philippe Harvey, Francis Lebreux-Desilets, Jeanne Marchand, Kentaro Oishi, Anya-Fettouma Bouarab, Christian Robelin, Aimen E. Gheribi, Arthur D. Pelton
المصدر: Processes; Volume 8; Issue 9; Pages: 1156
مصطلحات موضوعية: FactSage, computational thermochemistry, process simulation
جغرافية الموضوع: agris
وصف الملف: application/pdf
Relation: Chemical Processes and Systems; https://dx.doi.org/10.3390/pr8091156
الاتاحة: https://doi.org/10.3390/pr8091156
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3Academic Journal
المؤلفون: Robson Fernandes de Farias
المصدر: The Pharmaceutical and Chemical Journal, 4(3), 43-45, (2017-05-31)
مصطلحات موضوعية: Computational thermochemistry, Formation enthalpies, 2,4-dimethylglycoluril, 2-6-dimethylglycoluril
Relation: https://doi.org/10.5281/zenodo.13763198; https://doi.org/10.5281/zenodo.13763199; oai:zenodo.org:13763199
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4Academic Journal
المؤلفون: Karton, Amir, Talbi, Dahbia
المساهمون: The University of Western Australia (UWA), Laboratoire Univers et Particules de Montpellier (LUPM), Université Montpellier 2 - Sciences et Techniques (UM2)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)
المصدر: ISSN: 0301-0104 ; Chemical Physics ; https://hal.science/hal-00983093 ; Chemical Physics, 2014, 436-437, pp.22-28. ⟨10.1016/j.chemphys.2014.03.010⟩.
مصطلحات موضوعية: Organic molecules, Interstellar medium, Isomerization energies, Computational thermochemistry, W2-F12 theory, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Relation: hal-00983093; https://hal.science/hal-00983093; https://hal.science/hal-00983093/document; https://hal.science/hal-00983093/file/KARTON_CHEM_PHYS_2014.pdf
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5
المؤلفون: Katharina Kohse-Höinghaus
المصدر: Proceedings of the Combustion Institute. International Symposium on Combustion
مصطلحات موضوعية: Chemical process, 2M2B, 2-methyl-2-butene, General Chemical Engineering, PDF, probability density function, XAS, X-ray absorption spectroscopy, QCL, quantum cascade laser, Combustion, DFT, density functional theory, PM10 PM2,5, sampled fractions with sizes up to ∼10 and ∼2,5 µm, KDE, kernel density estimation, Combustion diagnostics, DEE, diethyl ether, Energy transformation, WLTP, Worldwide Harmonized Light Vehicle Test Procedure, DFWM, degenerate four-wave mixing, FC, fuel cell, Energy, PFR, plug-flow reactor, PES, photoelectron spectrum/spectra, SOx, sulfur oxides, LH2, liquid hydrogen, LIF, laser-induced fluorescence, LII, laser-induced incandescence, SNR, signal-to-noise ratio, CI, compression ignition, GW, global warming, OTMS, Orbitrap MS, FCEV, fuel cell electric vehicle, PI, photoionization, PAH, polycyclic aromatic hydrocarbon, DME, dimethyl ether, GC, gas chromatography, MVK, methyl vinyl ketone, RCM, rapid compression machine, SOEC, solid-oxide electrolysis cell, SOFC, solid-oxide fuel cell, Reaction mechanisms, EGR, exhaust gas recirculation, IE, ionization energy, PEM, polymer electrolyte membrane, HFO, heavy fuel oil, Article, PACT, predictive automated computational thermochemistry, Combustion chemistry, IR, infrared, ICEV, internal combustion engine vehicle, ALS, Advanced Light Source, PIV, particle imaging velocimetry, OME, oxymethylene ether, VOC, volatile organic compound, KHP, ketohydroperoxide, TOF-MS, time-of-flight MS, MDO, marine diesel oil, DMM, dimethoxy methane, NTC, negative temperature coefficient, Mechanical Engineering, EI, electron ionization, BC, black carbon, CCS, carbon capture and storage, HAB, height above the burner, TDLAS, tunable diode laser absorption spectroscopy, RCCI, reactivity-controlled compression ignition, AFM, atomic force microscopy, Chemical energy, TiRe-LII, time-resolved LII, Combustion synthesis, Biofuels, Combustion modeling, HRTEM, high-resolution transmission electron microscopy, GHG, greenhouse gas, HCCI, homogeneous charge compression ignition, SVO, straight vegetable oil, TSI, threshold sooting index, BEV, battery electric vehicle, JSR, jet-stirred reactor, PIE, photoionization efficiency, NOx, nitrogen oxides, RMG, reaction mechanism generator, LOHC, liquid organic hydrogen carrier, LTC, low-temperature combustion, MBMS, molecular-beam MS, ATcT, Active Thermochemical Tables, PRF, primary reference fuel, UFP, ultrafine particle, ARAS, atomic resonance absorption spectroscopy, LCA, lifecycle analysis, DMC, dimethyl carbonate, RON, research octane number, CA, crank angle, LT, low-temperature, FT, Fischer-Tropsch, Flammability, DBE, di-n-butyl ether, BTL, biomass-to-liquid, APCI, atmospheric pressure chemical ionization, YSI, yield sooting index, Energy conversion, MTO, methanol-to-olefins, DRIFTS, diffuse reflectance infrared Fourier transform spectroscopy, Emissions, LNG, liquefied natural gas, LIGS, laser-induced grating spectroscopy, VUV, vacuum ultraviolet, HACA, hydrogen abstraction acetylene addition, TPES, threshold photoelectron spectrum/spectra, Exothermic reaction, Process (engineering), REMPI, resonance-enhanced multi-photon ionization, SIMS, secondary ion mass spectrometry, STM, scanning tunneling microscopy, Fuels, CRDS, cavity ring-down spectroscopy, PM, particulate matter, FRET, fluorescence resonance energy transfer, IPCC, Intergovernmental Panel on Climate Change, CEAS, cavity-enhanced absorption spectroscopy, SOA, secondary organic aerosol, SNG, synthetic natural gas, Physical and Theoretical Chemistry, SI, spark ignition, DCN, derived cetane number, IC, internal combustion, TPRF, toluene primary reference fuel, Combustion kinetics, PEPICO, photoelectron photoion coincidence, CFD, computational fluid dynamics, GTL, gas-to-liquid, CTL, coal-to-liquid, PLIF, planar laser-induced fluorescence, Synthetic fuels, MS, mass spectrometry, FTIR, Fourier-transform infrared, Electric power, Biochemical engineering
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6
المؤلفون: Souza Júnior, Amauri Alves de [UNESP]
المساهمون: Universidade Estadual Paulista (Unesp), Furlan, Maysa [UNESP]
المصدر: Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESPمصطلحات موضوعية: Electrospray ionization, Benzopiranos, Termoquímica computacional, Peperomia obtusifolia, Retro Diels-Alder reaction, Piper aduncum, Hiperconjugação, Hyperconjugation, Computational thermochemistry, Reação retro Diels-Alder, Benzopyrans, Piperaceae, Ionização por electrospray
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7Dissertation/ Thesis
المؤلفون: Souza Júnior, Amauri Alves de
المساهمون: Universidade Estadual Paulista (UNESP)
مصطلحات موضوعية: Piperaceae, Piper aduncum, Peperomia obtusifolia, Benzopiranos, Ionização por electrospray, Termoquímica computacional, Hiperconjugação, Reação retro Diels-Alder, Benzopyrans, Electrospray ionization, Computational thermochemistry, Hyperconjugation, Retro Diels-Alder reaction
Relation: http://hdl.handle.net/11449/157504; 000909914; 33004030072P8; 1308042794786872
الاتاحة: http://hdl.handle.net/11449/157504
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8
المؤلفون: Clémence Corminboeuf, Steven E. Wheeler, Matthew D. Wodrich
المصدر: JOURNAL OF PHYSICAL CHEMISTRY A
مصطلحات موضوعية: Reaction mechanism, 010304 chemical physics, Chemistry, Radical, Ab initio, Computational Thermochemistry, 010402 general chemistry, Combustion, 01 natural sciences, 7. Clean energy, Standard enthalpy of formation, 0104 chemical sciences, Hydrocarbon Radical Thermochemistry, Computational chemistry, Hyperhomodesmotic Reactions, 0103 physical sciences, Thermochemistry, Molecule, Density functional theory, Physical and Theoretical Chemistry, Generalized Bond Separation Reactions, Density Functional Theory
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9
المؤلفون: Klaus Hack, Markus A. Reuter, Stephan Petersen, Sander Arnout
المصدر: Eds. Georg J. Schmitz, Ulrich Prahl: Handbook of Software Solutions for ICME, Berlin: Wiley, 2016, 978-3-527-33902-0, 247-268
مصطلحات موضوعية: computational thermochemistry, product-centric recycling, materials-centric recycling, metallurgical processing, material production, integrated computational materials engineering, physical separation methods, phase transformations, chemical separation methods, heat balances
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10
المؤلفون: Dahbia Talbi, Amir Karton
المساهمون: The University of Western Australia (UWA), Laboratoire Univers et Particules de Montpellier (LUPM), Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Montpellier 2 - Sciences et Techniques (UM2)
المصدر: Chemical Physics
Chemical Physics, Elsevier, 2014, 436-437, pp.22-28. ⟨10.1016/j.chemphys.2014.03.010⟩مصطلحات موضوعية: Work (thermodynamics), [SDU.ASTR.SR]Sciences of the Universe [physics]/Astrophysics [astro-ph]/Solar and Stellar Astrophysics [astro-ph.SR], General Physics and Astronomy, Stereoisomerism, Space (mathematics), [PHYS.ASTR.SR]Physics [physics]/Astrophysics [astro-ph]/Solar and Stellar Astrophysics [astro-ph.SR], 7. Clean energy, Interstellar medium, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Dipole, chemistry.chemical_compound, Propanoic acid, Organic molecules Interstellar medium Isomerization energies Computational thermochemistry W2-F12 theory, chemistry, 13. Climate action, Computational chemistry, Rotational spectroscopy, Physical and Theoretical Chemistry, Isomerization
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11Dissertation/ Thesis
المؤلفون: Barbieri, Jéssica Guastalli
المساهمون: Lourenço, Ricardo Vessecchi
مصطلحات موضوعية: Afinidade protônica, Química computacional, QTAIM, Termoquímica computacional, Basicidade em fase gasosa, Gas-phase basicity, Computational thermochemistry, Computational chemistry, Proton affinity
وصف الملف: application/pdf
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12Academic Journal
المؤلفون: Tew, David P., Klopper, Wim, Neiss, Christian, Haettig, Christof
المصدر: Tew , D P , Klopper , W , Neiss , C & Haettig , C 2007 , ' Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets ' , Physical Chemistry Chemical Physics , vol. 9 , no. 16 , pp. 1921-1930 . https://doi.org/10.1039/b617230j
مصطلحات موضوعية: PLESSET PERTURBATION-THEORY, ELECTRONIC-STRUCTURE THEORY, GAUSSIAN-BASIS SETS, WAVE-FUNCTIONS, CORRELATION CUSP, COMPUTATIONAL THERMOCHEMISTRY, LINEAR-R(12) CORRECTIONS, MOLECULAR CALCULATIONS, 3-ELECTRON INTEGRALS, MODEL
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13Academic Journal
المؤلفون: Tew, David P., Klopper, Wim, Heckert, Miriam, Gauss, Juergen
المصدر: Tew , D P , Klopper , W , Heckert , M & Gauss , J 2007 , ' Basis set limit CCSD(T) harmonic vibrational frequencies ' , Journal of Physical Chemistry A , vol. 111 , no. 44 , pp. 11242-11248 . https://doi.org/10.1021/jp070851u
مصطلحات موضوعية: COUPLED-CLUSTER THEORY, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, 1ST-ORDER RELATIVISTIC CORRECTIONS, CONFIGURATION-INTERACTION MODELS, CONNECTED QUADRUPLE EXCITATIONS, AB-INITIO THERMOCHEMISTRY, COMPUTATIONAL THERMOCHEMISTRY, SPECTROSCOPIC CONSTANTS, CORRELATION ENERGIES
Relation: https://research-information.bris.ac.uk/en/publications/3c178d34-bcda-417f-8e96-9017368bbb82
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14
المؤلفون: Lourenço, Ricardo Vessecchi
Thesis Advisors: Galembeck, Sergio Emanuel
مصطلحات موضوعية: Computational thermochemistry, Dissociação em, Espectrometria de massas, Gas-phase dissoci, Isodesmic reactions, Mass spectrometry, Reações isodésmicas, Termoquímica computacional
وصف الملف: application/pdf
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15Dissertation/ Thesis
المؤلفون: Ricardo Vessecchi Lourenço
Thesis Advisors: Sergio Emanuel Galembeck, Roy Edward Bruns, Norberto Peporine Lopes, Jose Manuel Riveros Nigra, Gerardo Gerson Bezerra de Souza
المصدر: Biblioteca Digital de Teses e Dissertações da USPUniversidade de São PauloUSP.
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16Dissertation/ Thesis
المؤلفون: Mandal, Debasish
مصطلحات موضوعية: Energetics - Theoretical Study, Environmental Chemistry, Atmospheric Chemistry, Earth’s Atmosphere - Radical‐ Molecule Reactions, Interstellar Medium - Radical‐Molecule Reactions, Interstellar Atmosphere Chemistry, Organophosphorus (Toxicology) Chemistry, Computational Chemistry Method, Computational Thermochemistry, Computational Reaction Kinetics
Relation: http://hdl.handle.net/10821/8321
الاتاحة: http://hdl.handle.net/10821/8321
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17Periodical
المؤلفون: Ribeiro da Silva, M., Amaral, L., Gomes, J.
المصدر: Polish Journal of Chemistry.
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18Dissertation/ Thesis
المؤلفون: Wilke, Jeremiah James
مصطلحات موضوعية: coupled cluster theory, Mo ller-Plesset perturbation theory, basis set extrapolation, R12 methods, explicitly-correlated methods, computational thermochemistry, focal point analysis
Relation: wilke_jeremiah_j_201105_phd; http://purl.galileo.usg.edu/uga_etd/wilke_jeremiah_j_201105_phd; http://hdl.handle.net/10724/27346
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19Dissertation/ Thesis
المؤلفون: Lourenço, Ricardo Vessecchi
المساهمون: Galembeck, Sergio Emanuel
مصطلحات موضوعية: Computational thermochemistry, Dissociação em, Espectrometria de massas, Gas-phase dissoci, Isodesmic reactions, Mass spectrometry, Reações isodésmicas, Termoquímica computacional
وصف الملف: application/pdf
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20Dissertation/ Thesis
المؤلفون: Simmonett, Andrew Craig
مصطلحات موضوعية: coupled cluster theory, vibrational perturbation theory, basis set extrapolation, focal point analysis, computational thermochemistry
Relation: simmonett_andrew_c_200805_phd; http://purl.galileo.usg.edu/uga_etd/simmonett_andrew_c_200805_phd; http://hdl.handle.net/10724/24757