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1Academic Journal
المؤلفون: Olga Kirkilessi, Christina Arapatzi, Heribert Reis, Vassiliki Kostourou, Kyriakos C. Prousis, Theodora Calogeropoulou
المصدر: Colorants, Vol 3, Iss 1, Pp 17-38 (2023)
مصطلحات موضوعية: BODIPYs, synthesis, DFT calculation, cellular biodistribution, time-lapse fluorescent imaging, confocal microscopy, Chemistry, QD1-999
وصف الملف: electronic resource
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2Academic JournalPhotoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation
المؤلفون: Aggelos Avramopoulos, Heribert Reis, Demeter Tzeli, Robert Zaleśny, Manthos G. Papadopoulos
المصدر: Molecules, Vol 28, Iss 15, p 5646 (2023)
مصطلحات موضوعية: (hyper)polarizability, density functional theory, molecular switches, photochromism, two-photon absorption, dithienylethene, Organic chemistry, QD241-441
وصف الملف: electronic resource
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3Academic Journal
المؤلفون: Heribert Reis, Piotr Żuchowski, Sonja Grubisic
المصدر: Frontiers in Chemistry, Vol 10 (2022)
مصطلحات موضوعية: molecular confinement, nuclear motion, intermolecular interactions, molecular simulation methods, carbon nanotubes, SAPT, Chemistry, QD1-999
وصف الملف: electronic resource
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المصدر: Physical Chemistry Chemical Physics. 25:11658-11664
مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry
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المصدر: The Journal of Physical Chemistry C. 124:4221-4241
مصطلحات موضوعية: Materials science, Series (mathematics), chemistry.chemical_element, 02 engineering and technology, Contrast (music), 010402 general chemistry, 021001 nanoscience & nanotechnology, Photochemistry, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Nonlinear optical, chemistry.chemical_compound, Photochromism, Nickel, General Energy, Diarylethene, chemistry, Physical and Theoretical Chemistry, 0210 nano-technology
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7
المؤلفون: Miroslav Medved', Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny
المساهمون: Agencia Estatal de Investigación
المصدر: © Physical Chemistry Chemical Physics, 2020, vol. 22, núm. 7, p. 4225-4234
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instnameمصطلحات موضوعية: Polarització (Física nuclear), Polarization (Nuclear physics), 010405 organic chemistry, Physics::Atomic and Molecular Clusters, General Physics and Astronomy, Physics::Atomic Physics, Physics::Chemical Physics, Physical and Theoretical Chemistry, 010402 general chemistry, 01 natural sciences, Fisicoquímica, Chemistry, Physical and theoretical, 0104 chemical sciences
وصف الملف: application/pdf
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المصدر: The journal of physical chemistry. B. 124(45)
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9
المؤلفون: Robert Zaleśny, Heribert Reis, Miroslav Medved, Josep M. Luis, Robert W. Góra
المصدر: © Physical Chemistry Chemical Physics, 2018, vol. 20, núm. 30, p. 19841-19849
Articles publicats (D-Q)
Zaleśny, Robert Medved, Miroslav Góra, Robert W. Reis, Heribert Luis Luis, Josep Maria 2018 Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems Physical Chemistry Chemical Physics 20 30 19841 19849
DUGiDocs – Universitat de Girona
instnameمصطلحات موضوعية: Polarització (Física nuclear), Polarization (Nuclear physics), Materials science, 010304 chemical physics, Hydrogen, Hydrogen bond, Intermolecular force, Anharmonicity, General Physics and Astronomy, chemistry.chemical_element, Interaction energy, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, chemistry, Polarizability, Chemical physics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Physics::Chemical Physics, Physical and Theoretical Chemistry, Dispersion (chemistry), Basis set
وصف الملف: application/pdf
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10
المؤلفون: Aggelos Avramopoulos, Panaghiotis Karamanis, Heribert Reis, Manthos G. Papadopoulos, Nicolás Otero
المساهمون: Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Journal of Materials Chemistry C
Journal of Materials Chemistry C, Royal Society of Chemistry, 2018, 6 (1), pp.91-110. ⟨10.1039/c7tc05047j⟩مصطلحات موضوعية: Materials science, Diradical, Hyperpolarizability, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 7. Clean energy, 0104 chemical sciences, Photonic metamaterial, Dipole, Planar, Polarizability, Computational chemistry, Materials Chemistry, [CHIM]Chemical Sciences, Physical chemistry, Density functional theory, 0210 nano-technology, Excitation
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المؤلفون: Manthos G. Papadopoulos, Heribert Reis, Aggelos Avramopoulos
المصدر: International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004)
International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2004), Athens, pp. 1108-1111مصطلحات موضوعية: chemistry.chemical_compound, Materials science, chemistry, Computational chemistry, Organic chemistry, Pyrrole
وصف الملف: application/msword
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12
المصدر: Journal of Computational Chemistry. 37:2125-2132
مصطلحات موضوعية: Physics, Power series, 010304 chemical physics, Geometry, General Chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Bond length, Computational Mathematics, Dipole, Coupled cluster, Polarizability, Ab initio quantum chemistry methods, 0103 physical sciences, Quadrupole, Physics::Atomic and Molecular Clusters, Physics::Atomic Physics, Physics::Chemical Physics, Basis set
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المؤلفون: Aggelos Avramopoulos, Panaghiotis Karamanis, Heribert Reis, Claude Pouchan, Manthos G. Papadopoulos, Nicolás Otero
المساهمون: Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), PICS project (No 6115)., European Project: 245866,EC:FP7:REGPOT,FP7-REGPOT-2009-1,ARCADE(2009)
المصدر: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (17), pp.9419--9435. ⟨10.1021/acs.jpcc.6b02131⟩
Journal of Physical Chemistry C, 2016, 120 (17), pp.9419--9435. ⟨10.1021/acs.jpcc.6b02131⟩مصطلحات موضوعية: Series (mathematics), Stereochemistry, Chemistry, Diradical, Computation, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, chemistry.chemical_compound, Nickel, General Energy, Character (mathematics), Polarizability, Computational chemistry, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, 0210 nano-technology, Tetrathiafulvalene, Excitation
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14
المؤلفون: Michael N. Alexis, Sofia Zerva, Heribert Reis, Aggelos Avramopoulos, Niki Vergadou, Thomas Mavromoustakos, Georgios Leonis, Loukas D. Peristeras, Haralambos Tzoupis, Manthos G. Papadopoulos, Konstantinos D. Papavasileiou, Żaneta Czyżnikowska
المصدر: Journal of Molecular Graphics and Modelling. 62:138-149
مصطلحات موضوعية: Ab initio, Molecular Dynamics Simulation, symbols.namesake, chemistry.chemical_compound, Molecular dynamics, Computational chemistry, Ab initio quantum chemistry methods, Catalytic Domain, Renin, Materials Chemistry, Protease Inhibitors, Physical and Theoretical Chemistry, Spectroscopy, Enzyme Assays, Hydrogen bond, Chemistry, Imidazoles, Solvation, Hydrogen Bonding, Dipeptides, Computer Graphics and Computer-Aided Design, Docking (molecular), symbols, Thermodynamics, van der Waals force, Lead compound, Protein Binding
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15
المؤلفون: Heribert Reis, Robert Zaleśny, Josep M. Luis, David Lauvergnat
المصدر: Frontiers of Quantum Chemistry ISBN: 9789811056505
مصطلحات موضوعية: Physics, Curvilinear coordinates, Nonlinear optical, Classical mechanics, 010304 chemical physics, 0103 physical sciences, Normal coordinates, Perturbation theory, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences
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المؤلفون: Kristine Pierloot, Steven Vancoillie, Manthos G. Papadopoulos, Heribert Reis, Benjamin J. Coe, Aggelos Avramopoulos
المصدر: Chemistry (Weinheim an Der Bergstrasse, Germany)
مصطلحات موضوعية: Ab initio, 02 engineering and technology, 010402 general chemistry, Ligands, 01 natural sciences, Molecular physics, Catalysis, Ruthenium, Computational chemistry, Coordination Complexes, ruthenium complexes, Perturbation theory, molecular switches, Basis set, Chemistry, Organic Chemistry, nonlinear optics, General Chemistry, Full Papers, Models, Theoretical, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Hybrid functional, Dipole, Excited state, Quantum Theory, Density functional theory, Gases, density functional caclulations, 0210 nano-technology, Ground state
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17
المؤلفون: Oleksandr, Loboda, Francesca, Ingrosso, Manuel F, Ruiz-López, Heribert, Reis, Claude, Millot
المصدر: Journal of computational chemistry. 37(23)
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المؤلفون: Bernard Kirtman, André Nauts, Heribert Reis, David Lauvergnat, Josep M. Luis
المساهمون: Ministerio de Economía y Competitividad (Espanya), Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry and Biochemistry, University of California, National Hellenic Research Foundation [Athens], Institut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences (IMCN), Université Catholique de Louvain = Catholic University of Louvain (UCL)
المصدر: © Journal of Chemical Physics, 2016, vol. 144, núm. 8, p. 084116-084116-13
Articles publicats (D-Q)
Lauvergnat, David Luis Luis, Josep Maria Kirtman, Bernard Reis, Heribert Nauts, André 2016 Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO Journal of Chemical Physics 144 8 084116 084116-13
DUGiDocs – Universitat de Girona
instname
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (8), pp.084116. ⟨10.1063/1.4942172⟩مصطلحات موضوعية: Work (thermodynamics), Computation, General Physics and Astronomy, Molecular dynamics, 010402 general chemistry, 01 natural sciences, Isomerism, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Dinàmica molecular, Physical and Theoretical Chemistry, Isomeria, ComputingMilieux_MISCELLANEOUS, Curvilinear coordinates, 010304 chemical physics, Chemistry, Finite difference, Eckart conditions, Rotació molecular, Rotational–vibrational spectroscopy, Rotation matrix, Molecular rotation, 0104 chemical sciences, Computational physics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Classical mechanics, Rotation (mathematics)
وصف الملف: application/pdf
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المصدر: The Journal of Physical Chemistry C
مصطلحات موضوعية: Langmuir, 010304 chemical physics, Chemistry, Hyperpolarizability, 010402 general chemistry, 01 natural sciences, Langmuir–Blodgett film, Molecular physics, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Molecular dynamics, Dipole, General Energy, Ab initio quantum chemistry methods, Computational chemistry, 0103 physical sciences, Monolayer, Density functional theory, Physical and Theoretical Chemistry
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20
المؤلفون: Maria Zervou, Panagiotis Zoumpoulakis, Charalambos Fotakis, Nikolas-Ploutarch Benetis, Dionysios C. Christodouleas, Manthos G. Papadopoulos, Argiro Gili, Thomas Mavromoustakos, Heribert Reis, Eftichia Kritsi
المصدر: The Journal of Physical Chemistry B. 115:6180-6192
مصطلحات موضوعية: Magnetic Resonance Spectroscopy, Stereochemistry, Lipid Bilayers, Tetrazoles, Spectrum Analysis, Raman, Losartan, Receptor, Angiotensin, Type 1, chemistry.chemical_compound, Materials Chemistry, medicine, Tetrazole, Physical and Theoretical Chemistry, Lipid bilayer, Calorimetry, Differential Scanning, Chemistry, Biphenyl Compounds, Mesophase, Nuclear magnetic resonance spectroscopy, Carbon-13 NMR, Surfaces, Coatings and Films, Crystallography, Candesartan, Solvents, Benzimidazoles, Two-dimensional nuclear magnetic resonance spectroscopy, medicine.drug
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