المؤلفون: Trinidad Novoa, Julia Contreras-García, Patrick Chaquin

المصدر: Physical Chemistry Chemical Physics. 25:4276-4283

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::17f91ff964a4d785bea99ed408ecb909
https://doi.org/10.1039/d2cp04913a

المؤلفون: Festschrift, T, Gresh, N, Gerard, Helene, Patrick Chaquin, Jacques, Maddaluno, Jacques

المساهمون: Centre National de la Recherche Scientifique (CNRS), Sorbonne Université (SU)

المصدر: ISSN: 1093-3263 ; Journal of Molecular Graphics and Modelling ; https://hal.archives-ouvertes.fr/hal-03439676 ; Journal of Molecular Graphics and Modelling, Elsevier, 2019.

مصطلحات موضوعية: Lithium, Carbanions, Ab Inition Calculations, Molecular modeling, Solvent effects, [CHIM]Chemical Sciences

Relation: hal-03439676; https://hal.archives-ouvertes.fr/hal-03439676; https://hal.archives-ouvertes.fr/hal-03439676/document; https://hal.archives-ouvertes.fr/hal-03439676/file/JMMO-D-19-00654_R1.pdf

الاتاحة: https://hal.archives-ouvertes.fr/hal-03439676
https://hal.archives-ouvertes.fr/hal-03439676/document
https://hal.archives-ouvertes.fr/hal-03439676/file/JMMO-D-19-00654_R1.pdf

المؤلفون: Rubén Laplaza (5859041), Julia Contreras-García (6268307), Franck Fuster (9533394), François Volatron (5861008), Patrick Chaquin (6696251)

مصطلحات موضوعية: Computational Chemistry and Modeling, DFT, Chemical bonding, Molecular Orbitals, Inverted bond, Superdirect bond

Relation: https://figshare.com/articles/preprint/_Direct_Inverted_and_Superdirect_Sigma_Bonds_Substituent_Angles_and_Bond_Energy_The_Case_of_the_CC_Bonds_in_Hydrocarbons_/13108133

الاتاحة: https://doi.org/10.26434/chemrxiv.13108133.v2

المؤلفون: Mohamad Ibrahim, Jean-Claude Guillemin, Patrick Chaquin, Alexis Markovits, Lahouari Krim

المساهمون: De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de chimie théorique (LCT)

المصدر: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2022, 24, pp.23245-23253. ⟨10.1039/d2cp02980d⟩

مصطلحات موضوعية: [CHIM]Chemical Sciences, General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e57929b88261ea1749016a73a2378622
https://doi.org/10.1039/d2cp02980d

المؤلفون: Trinidad Novoa, Julia Contreras-Garcia, Patrick Chaquin

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::34b72fc137c0bb60acd275be24127879
https://doi.org/10.26434/chemrxiv-2022-4g4zf

المؤلفون: Carlos Cárdenas, Patrick Chaquin, Paul W. Ayers, Rubén Laplaza, Julia Contreras-García

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Zaragoza - Universidad de Zaragoza [Zaragoza], Universidad de Chile = University of Chile [Santiago] (UCHILE), Centro para el Desarrollo de la Nanociencia y Nanotecnología (CEDENNA), McMaster University [Hamilton, Ontario]

المصدر: Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2021, 42 (5), pp.334-343. ⟨10.1002/jcc.26459⟩

مصطلحات موضوعية: Valence (chemistry), 010304 chemical physics, [SDV]Life Sciences [q-bio], nuclear forces, nuclear Fukui function, General Chemistry, 010402 general chemistry, Antibonding molecular orbital, 01 natural sciences, 0104 chemical sciences, Specific orbital energy, Condensed Matter::Materials Science, Computational Mathematics, Atomic orbital, Ab initio quantum chemistry methods, Quantum mechanics, 0103 physical sciences, conceptual density functional theory, Physics::Atomic and Molecular Clusters, Nuclear force, dynamic orbital forces, Molecular orbital, Density functional theory, Physics::Chemical Physics, density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dba2ca83719ca241f7350e9bded36ce
https://doi.org/10.1002/jcc.26459

المؤلفون: Julia Contreras-García, François Volatron, Franck Fuster, Rubén Laplaza, Patrick Chaquin

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Zaragoza - Universidad de Zaragoza [Zaragoza]

المصدر: Computational and Theoretical Chemistry
Computational and Theoretical Chemistry, Elsevier, 2022, 1207, pp.113505. ⟨10.1016/j.comptc.2021.113505⟩

مصطلحات موضوعية: chemistry.chemical_classification, orbital forces, 010405 organic chemistry, Bond strength, Inverted bonds, Bond, Sigma, Function (mathematics), superdirect bonds, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Biochemistry, Molecular physics, 3. Good health, 0104 chemical sciences, Hydrocarbon, Molecular geometry, chemistry, [CHIM]Chemical Sciences, Chemical bonding, hydrocarbons, Physical and Theoretical Chemistry, Bond energy, Sigma bond

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e32beb59bd2c05f6e2b4317c445e833d
https://hal.sorbonne-universite.fr/hal-03474431/document

المؤلفون: Julia Contreras-García, François Volatron, Patrick Chaquin, Rubén Laplaza, Franck Fuster

مصطلحات موضوعية: Crystallography, chemistry.chemical_compound, Materials science, Chemical bond, chemistry, Yield (chemistry), Substituent, Single bond, Molecular orbital, Sigma bond, Bond energy, Bond-dissociation energy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::df6a89fcb919d8feaa0ed5db421abfa4
https://doi.org/10.26434/chemrxiv.13108133.v1

المؤلفون: Franck Fuster, Patrick Chaquin

المصدر: ChemPhysChem. 18:2873-2880

مصطلحات موضوعية: Nucleophilic addition, 010304 chemical physics, Chemistry, Walsh diagram, 010402 general chemistry, Antibonding molecular orbital, 01 natural sciences, Atomic and Molecular Physics, and Optics, Cycloaddition, 0104 chemical sciences, Reaction coordinate, Chemical physics, Non-bonding orbital, Computational chemistry, 0103 physical sciences, Nucleophilic substitution, Molecular orbital, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f7af286b37fbb2746e7bef3fddbae868
https://doi.org/10.1002/cphc.201700820

المؤلفون: Jacques Maddaluno, Patrick Chaquin, Hélène Gérard

المصدر: Journal of Molecular Modeling. 26

مصطلحات موضوعية: Denticity, 010304 chemical physics, Molecular model, Ligand, Organic Chemistry, Solvation, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Computer Science Applications, Inorganic Chemistry, Computational Theory and Mathematics, chemistry, Nucleophile, Computational chemistry, 0103 physical sciences, Lithium, Physical and Theoretical Chemistry, Solvent effects, Carbanion

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04b664adf64abc1fc6d956d5ebb8d026
https://doi.org/10.1007/s00894-020-4302-2

المؤلفون: Franck Fuster, François Volatron, Patrick Chaquin, Julia Contreras-García, Rubén Laplaza

المساهمون: University of Zaragoza - Universidad de Zaragoza [Zaragoza], Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Chemistry-A European Journal
Chemistry-A European Journal, Wiley-VCH Verlag, In press, ⟨10.1002/chem.201904910⟩

مصطلحات موضوعية: orbital forces, 010405 organic chemistry, Organic Chemistry, Molecular orbital theory, General Chemistry, inverted bonds, 010402 general chemistry, Antibonding molecular orbital, 01 natural sciences, Catalysis, 0104 chemical sciences, Lewis structure, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Propellane, chemistry.chemical_compound, symbols.namesake, Character (mathematics), chemistry, Chemical physics, symbols, Molecule, Molecular orbital, Bond energy, [1.1.1]propellane, bond energies

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f97dc0b6c17a78e83fd021db4bfd2c7
https://hal.sorbonne-universite.fr/hal-02486194/document

المؤلفون: Festschrift, T. C., Gresh, N., Helene GERARD, Jacques Patrick Chaquin, Jacques Maddaluno

المساهمون: Centre National de la Recherche Scientifique (CNRS), Sorbonne Université (SU)

المصدر: Journal of Molecular Graphics and Modelling
Journal of Molecular Graphics and Modelling, Elsevier, 2019
HAL

مصطلحات موضوعية: Ab Inition Calculations, Solvent effects, Molecular modeling, [CHIM]Chemical Sciences, Lithium, Carbanions

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::1175b2ebc6d39b2c592c04130a8be7eb
https://hal.archives-ouvertes.fr/hal-03439676/file/JMMO-D-19-00654_R1.pdf

المؤلفون: François Volatron, Franck Fuster, Rubén Laplaza, Julia Contreras-García, Patrick Chaquin

مصطلحات موضوعية: Materials science, Molecular orbital theory, Antibonding molecular orbital, Lewis structure, Propellane, chemistry.chemical_compound, symbols.namesake, Crystallography, chemistry, Chemical bond, symbols, Molecule, Molecular orbital, Bond energy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0626dca1249ae39832c040bd186bfeb8
https://doi.org/10.26434/chemrxiv.7215269.v2

المؤلفون: Patrick Chaquin, Franck Fuster

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)

المصدر: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 2019, 119 (20), pp.e25996. ⟨10.1002/qua.25996⟩

مصطلحات موضوعية: Silanes, 010304 chemical physics, Reinforced carbon–carbon, Sigma, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, chemistry.chemical_compound, chemistry, 0103 physical sciences, Pi, Partition (number theory), Physical chemistry, Physical and Theoretical Chemistry, Bond energy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::455a663e2fd900eb992f21c86df6f650
https://hal.sorbonne-universite.fr/hal-02295962

المؤلفون: François Volatron, Patrick Chaquin, Julia Contreras-García, Rubén Laplaza, Franck Fuster

مصطلحات موضوعية: Physics, Propellane, chemistry.chemical_compound, Crystallography, chemistry, Bond

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::be790df007b51f3ff4cf8f55d7b7a167
https://doi.org/10.26434/chemrxiv.7215269.v1

المؤلفون: Franck Fuster, François Volatron, Patrick Chaquin

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)

المصدر: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 2018, 118 (17), pp.e25658. ⟨10.1002/qua.25658⟩

مصطلحات موضوعية: Materials science, 010304 chemical physics, 010402 general chemistry, Condensed Matter Physics, Antibonding molecular orbital, 01 natural sciences, Molecular physics, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Character (mathematics), 0103 physical sciences, Molecular orbital, Physical and Theoretical Chemistry, Lone pair

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a644d632aa74e1f550d4dead5ebb1f6f
https://hal.sorbonne-universite.fr/hal-01905661/document

المؤلفون: Patrick, Chaquin, Franck, Fuster

المصدر: Chemphyschem : a European journal of chemical physics and physical chemistry. 18(20)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::432266ba7e061dcb97abad0390e8d1e5
https://pubmed.ncbi.nlm.nih.gov/28745451

المؤلفون: E. Zicler, Marie-Christine Bacchus-Montabonel, Patrick Chaquin, F. Pauzat, Y. Ellinger

المساهمون: Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)

المصدر: Journal of Chemical Physics
Journal of Chemical Physics, 2016, 144 (11), pp.111103. ⟨10.1063/1.4943979⟩
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (11), pp.111103. ⟨10.1063/1.4943979⟩

مصطلحات موضوعية: General Physics and Astronomy, chemistry.chemical_element, Ab-initio methods, 010402 general chemistry, Astrophysics, 01 natural sciences, Ion, Radiative association, Ab initio quantum chemistry methods, Interstellar medium, Ionization, Correlation-consistent basis sets, 0103 physical sciences, Atom, Radiative transfer, Diatomic molecule, Physical and Theoretical Chemistry, 010303 astronomy & astrophysics, Helium, Chemistry, Noble gas, Ions and properties, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Potential energy surfaces, Chemical elements, Basis sets, Atomic physics, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph]

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::088d0e0c11a82714c297642baea27a0c
https://hal.science/hal-02110638/document

المؤلفون: Claudine Gutlé, Patrick Chaquin

المصدر: International Journal of Quantum Chemistry. 112:2715-2723

مصطلحات موضوعية: Chemistry, Thermodynamics, Condensed Matter Physics, Antibonding molecular orbital, Bond-dissociation energy, Atomic and Molecular Physics, and Optics, Dissociation (chemistry), Effective nuclear charge, Electronegativity, Chemical bond, Physical and Theoretical Chemistry, Atomic physics, Bond energy, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9dbca84a392459cacee9bf42557f847d
https://doi.org/10.1002/qua.23292

المؤلفون: J. Kossanyi, Patrick Chaquin, Bernard Furth

المصدر: Recueil des Travaux Chimiques des Pays-Bas. 98:346-352

مصطلحات موضوعية: chemistry.chemical_classification, chemistry.chemical_compound, chemistry, Double bond, Pyran, Decarbonylation, Substituent, General Chemistry, Singlet state, Chromophore, Cleavage (embryo), Photochemistry, Aldehyde

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f3598e0016037b71fe4addd6857ee359
https://doi.org/10.1002/recl.19790980520