المؤلفون: Sibaev, Marat, Crittenden, Deborah

مصطلحات موضوعية: Science & Technology, Technology, Physical Sciences, Computer Science, Interdisciplinary Applications, Physics, Mathematical, Vibrational configuration interaction, Coriolis coupling, Infrared spectroscopy, Normal mode expansion, Sextic force field, Excitation order, Sparse matrix, SELF-CONSISTENT-FIELD, POTENTIAL-ENERGY SURFACES, VIBRATIONAL-STATE CALCULATIONS, VLECK PERTURBATION-THEORY, DENSITY-FUNCTIONAL THEORY, ANHARMONIC-FORCE FIELDS, AB-INITIO CALCULATION, POLYATOMIC-MOLECULES, HARMONIC APPROXIMATION, ROVIBRATIONAL ENERGIES, 01 Mathematical Sciences, 02 Physical Sciences, 08 Information and Computing Sciences, Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry, Fields of Research::34 - Chemical sciences::3406 - Physical chemistry::340602 - Chemical thermodynamics and energetics, Fields of Research::51 - Physical sciences::5102 - Atomic

وصف الملف: application/pdf

Relation: Sibaev M, Crittenden DL (2016). PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra. Computer Physics Communications. 203(June). 209-297.; https://hdl.handle.net/10092/105265; http://doi.org/10.1016/j.cpc.2016.02.026

الاتاحة: https://hdl.handle.net/10092/105265
https://doi.org/10.1016/j.cpc.2016.02.026

المؤلفون: Sibaev, Marat, Crittenden, Deborah

مصطلحات موضوعية: Science & Technology, Physical Sciences, Chemistry, Multidisciplinary, analytic potential energy surface, coordinate transformation, force field, internal coordinates, Cartesian derivatives, normal mode, ANHARMONIC-FORCE FIELDS, AB-INITIO CALCULATION, DEGENERATE PERTURBATION-THEORY, COUPLED-CLUSTER CALCULATIONS, VIBRATIONAL STRUCTURE-THEORY, DIPOLE-MOMENT FUNCTIONS, SELF-CONSISTENT-FIELD, SPECTROSCOPIC CONSTANTS, HARMONIC APPROXIMATION, DYNAMICS SIMULATIONS, 0306 Physical Chemistry (incl. Structural), 0307 Theoretical and Computational Chemistry, 1007 Nanotechnology, Fields of Research::46 - Information and computing sciences::4601 - Applied computing::460104 - Applications in physical sciences, Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry, Fields of Research::34 - Chemical sciences::3401 - Analytical chemistry::340101 - Analytical spectrometry, Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry

وصف الملف: application/pdf

Relation: Sibaev M, Crittenden DL (2015). The PyPES library of high quality semi-global potential energy surfaces. Journal of Computational Chemistry. 36(29). 2200-2207.; https://hdl.handle.net/10092/105268; http://doi.org/10.1002/jcc.24192

الاتاحة: https://hdl.handle.net/10092/105268
https://doi.org/10.1002/jcc.24192

المؤلفون: Andrea Pietropolli Charmet, Paolo Stoppa, TASINATO, Nicola, Santi Giorgianni, BARONE, Vincenzo, Malgorzata Biczysko, Julien Bloino, CAPPELLI, Chiara, Ivan Carnimeo, Cristina Puzzarini

المساهمون: Andrea Pietropolli Charmet, Paolo, Stoppa, Tasinato, Nicola, Santi, Giorgianni, Barone, Vincenzo, Malgorzata, Biczysko, Bloino, JULIEN ROLAND MICHEL, Cappelli, Chiara, Ivan, Carnimeo, Cristina, Puzzarini

مصطلحات موضوعية: anharmonic force fields, Chemistry, greenhouse gases, perturbation theory, vibrational spectroscopic experiments, Settore CHIM/02 - Chimica Fisica

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000326637500030; volume:139; firstpage:164302; journal:THE JOURNAL OF CHEMICAL PHYSICS; http://hdl.handle.net/11384/59383; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84903362215

الاتاحة: http://hdl.handle.net/11384/59383
https://doi.org/10.1063/1.4825380

المؤلفون: Paolo Stoppa, Santi Giorgianni, Nicola Tasinato, Andrea Pietropolli Charmet

المساهمون: Pietropolli Charmet, Andrea, Stoppa, Paolo, Tasinato, Nicola, Giorgianni, Santi

مصطلحات موضوعية: Anharmonic force fields, DFT functionals, Sextic centrifugal distortion constants, Atomic and Molecular Physics, and Optics, Spectroscopy, Physical and Theoretical Chemistry, Complex system, Self consistent, 010402 general chemistry, 01 natural sciences, Force field (chemistry), Atomic and Molecular Physics, 0103 physical sciences, Anharmonic force field, Physics::Atomic and Molecular Clusters, Statistical physics, Physics::Chemical Physics, Settore CHIM/12 - Chimica dell'Ambiente e dei Beni Culturali, Settore CHIM/02 - Chimica Fisica, Physics, Force constant, 010304 chemical physics, Electronic correlation, Anharmonicity, DFT functional, 0104 chemical sciences, Classical mechanics, Density functional theory, and Optics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41aa4417d5638f9e261b11be2fbc8eb2
https://hdl.handle.net/11384/66162

المؤلفون: Piccardo M., Penocchio E., Puzzarini C., Biczysko M., Barone V.

المصدر: The journal of physical chemistry. A 120 (2016): 3754. doi:10.1021/acs.jpca.6b04648
info:cnr-pdr/source/autori:Piccardo M.; Penocchio E.; Puzzarini C.; Biczysko M.; Barone V./titolo:Erratum: Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP%2FSNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules(Journal of Physical Chemistry A (2015) 119 (2058-2082) 10.1021%2Fjp511432m)/doi:10.1021%2Facs.jpca.6b04648/rivista:The journal of physical chemistry. A/anno:2016/pagina_da:3754/pagina_a:/intervallo_pagine:3754/volume:120

مصطلحات موضوعية: Anharmonic Force Fields

URL الوصول: https://explore.openaire.eu/search/publication?articleId=cnr_________::6b8ca4f26044997f55062ebd4796c39b
http://www.cnr.it/prodotto/i/360037

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:8

مصطلحات 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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6641813709e4b561e6753243694dfbfa
https://pubmed.ncbi.nlm.nih.gov/26593363

المؤلفون: Cristina Puzzarini, Majdi Hochlaf, A. Bellili, Roberto Linguerri

المساهمون: Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM), Bellili, A., Linguerri, R., Hochlaf, M., Puzzarini, C, Linguerri, Roberto

المصدر: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2015, 143, pp.184314

مصطلحات موضوعية: TORSION-VIBRATION INTERACTION, Extrapolation, General Physics and Astronomy, Acetyl cyanide, ROTATIONAL SPECTROSCOPY, Ion, MICROWAVE-SPECTRUM, chemistry.chemical_compound, Physics and Astronomy (all), Computational chemistry, Ionization, [CHIM] Chemical Sciences, EQUILIBRIUM STRUCTURE, WAVE-FUNCTIONS, Molecule, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS, AB-INITIO, GAUSSIAN-BASIS SETS, ANHARMONIC-FORCE FIELDS, INTERSTELLAR-MOLECULES, Characterization (materials science), Bond length, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, chemistry, Excited state, COUPLED-CLUSTER THEORY

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::590a7a6f0751067781ee631232203f62
https://hal.archives-ouvertes.fr/hal-01658098

المؤلفون: Bellili, A., Linguerri, R., Hochlaf, M., PUZZARINI, CRISTINA

المساهمون: Bellili, A., Linguerri, R., Hochlaf, M., Puzzarini, C

مصطلحات موضوعية: TORSION-VIBRATION INTERACTION, ANHARMONIC-FORCE FIELDS, COUPLED-CLUSTER THEORY, GAUSSIAN-BASIS SETS, ROTATIONAL SPECTROSCOPY, EQUILIBRIUM STRUCTURE, MICROWAVE-SPECTRUM, WAVE-FUNCTIONS, AB-INITIO, INTERSTELLAR-MOLECULES, Physics and Astronomy (all), Physical and Theoretical Chemistry

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/pmid/26567669; info:eu-repo/semantics/altIdentifier/wos/WOS:000365042000035; volume:143; issue:18; firstpage:184314-1; lastpage:184314-12; numberofpages:12; journal:THE JOURNAL OF CHEMICAL PHYSICS; http://hdl.handle.net/11585/523986; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84947087339; http://scitation.aip.org/content/aip/journal/jcp

الاتاحة: http://hdl.handle.net/11585/523986
https://doi.org/10.1063/1.4935493
http://scitation.aip.org/content/aip/journal/jcp