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Wyszukujesz frazę ""[ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry"" wg kryterium: Temat


Tytuł :
Effcient analytic second derivative of electrostatic embedding QM/MM energy: normal mode analysis of plant cryptochrome
Autorzy :
Schwinn, Karno
Ferré, Nicolas
Huix-Rotllant, Miquel
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Temat :
Physics - Chemical Physics
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Hessians
QM/MM
Reaction products
Electrical energy
Energy
Źródło :
Journal of Chemical Theory and Computation, American Chemical Society, In press, ⟨10.1021/acs.jctc.9b01145⟩
Journal of Chemical Theory and Computation
Tytuł :
Quantitative kinetic modeling in photoresponsive supramolecular chemistry: the case of water-soluble azobenzene/cyclodextrin complexes
Autorzy :
Royes, Jorge
Courtine, Camille
Lorenzo, Corinne
Lauth-de Viguerie, Nancy
Pimienta, Véronique
Mingotaud, Anne-Françoise
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Temat :
[CHIM.ORGA]Chemical Sciences/Organic chemistry
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Organic Chemistry
Journal of Organic Chemistry, American Chemical Society, 2020, ⟨10.1021/acs.joc.0c00461⟩
Tytuł :
Quantitative kinetic modeling in photoresponsive supramolecular chemistry: the case of water-soluble azobenzene/cyclodextrin complexes
Autorzy :
Royes, Jorge
Courtine, Camille
Lorenzo, Corinne
Lauth-de Viguerie, Nancy
Pimienta, Véronique
Mingotaud, Anne-Françoise
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Temat :
[CHIM.ORGA]Chemical Sciences/Organic chemistry
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Organic Chemistry
Journal of Organic Chemistry, American Chemical Society, 2020, ⟨10.1021/acs.joc.0c00461⟩
Tytuł :
Investigation of the luminescence of [UO2X4]2- (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations
Autorzy :
Oher, Hanna
Réal, Florent
Vercouter, Thomas
Vallet, Valérie
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Temat :
Physics - Chemical Physics
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Physics - Atomic and Molecular Clusters
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Inorganic Chemistry, American Chemical Society, 2020, ⟨10.1021/acs.inorgchem.9b03614⟩
Tytuł :
Investigation of the luminescence of $\mathrm{[UO_2X_4]^{2-}}$ (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations
Autorzy :
Oher, Hanna
Réal, Florent
Vercouter, Thomas
Vallet, Valérie
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Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Inorganic Chemistry, American Chemical Society, 2020, ⟨10.1021/acs.inorgchem.9b03614⟩
Tytuł :
Investigation of the luminescence of [UO2X4]2- (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations
Autorzy :
Oher, Hanna
Réal, Florent
Vercouter, Thomas
Vallet, Valérie
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Źródło :
Inorganic Chemistry, American Chemical Society, 2020, ⟨10.1021/acs.inorgchem.9b03614⟩
Tytuł :
Vapour-liquid equilibria of the CH 4 + CO 2 + H 2 S ternary system with two different global compositions: experiments and modelling
Autorzy :
Théveneau, Pascal
Xu, Xiaochun
Baudouin, Olivier
Jaubert, Jean-Noël
Ceragioli, Paola
Coquelet, Christophe
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Temat :
Equation of state
Static-analytic method
data treatment
gas processing
[SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering
[CHIM.GENI]Chemical Sciences/Chemical engineering
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical and Engineering Data
Journal of Chemical and Engineering Data, American Chemical Society, 2020, 65 (4), pp.1802-1813. ⟨10.1021/acs.jced.9b01082⟩
Tytuł :
Vapour-liquid equilibria of the CH 4 + CO 2 + H 2 S ternary system with two different global compositions: experiments and modelling
Autorzy :
Théveneau, Pascal
Xu, Xiaochun
Baudouin, Olivier
Jaubert, Jean-Noël
Ceragioli, Paola
Coquelet, Christophe
Pokaż więcej
Temat :
Equation of state
Static-analytic method
data treatment
gas processing
[SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering
[CHIM.GENI]Chemical Sciences/Chemical engineering
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical and Engineering Data
Journal of Chemical and Engineering Data, American Chemical Society, 2020, 65 (4), pp.1802-1813. ⟨10.1021/acs.jced.9b01082⟩
Tytuł :
Vapour-liquid equilibria of the CH 4 + CO 2 + H 2 S ternary system with two different global compositions: experiments and modelling
Autorzy :
Théveneau, Pascal
Xu, Xiaochun
Baudouin, Olivier
Jaubert, Jean-Noël
Ceragioli, Paola
Coquelet, Christophe
Pokaż więcej
Temat :
Equation of state
Static-analytic method
data treatment
gas processing
[SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering
[CHIM.GENI]Chemical Sciences/Chemical engineering
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical and Engineering Data
Journal of Chemical and Engineering Data, American Chemical Society, 2020, 65 (4), pp.1802-1813. ⟨10.1021/acs.jced.9b01082⟩
Tytuł :
Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation
Autorzy :
Carbonnière, Philippe
Erba, Alessandro
Richter, Falk
Dovesi, Roberto
Rérat, Michel
Pokaż więcej
Temat :
IR and Raman spectra
periodic systems
Anharmonic intensities
Variational wavefunction
DFT
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, In press, ⟨10.1021/acs.jctc.9b01061⟩
Tytuł :
Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation
Autorzy :
Carbonnière, Philippe
Erba, Alessandro
Richter, Falk
Dovesi, Roberto
Rérat, Michel
Pokaż więcej
Temat :
IR and Raman spectra
periodic systems
Anharmonic intensities
Variational wavefunction
DFT
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, In press, ⟨10.1021/acs.jctc.9b01061⟩
Tytuł :
Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation
Autorzy :
Carbonnière, Philippe
Erba, Alessandro
Richter, Falk
Dovesi, Roberto
Rérat, Michel
Pokaż więcej
Temat :
IR and Raman spectra
periodic systems
Anharmonic intensities
Variational wavefunction
DFT
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, In press, ⟨10.1021/acs.jctc.9b01061⟩
Tytuł :
The Quest For Highly Accurate Excitation Energies: A Computational Perspective
Autorzy :
Loos, Pierre-Francois
Scemama, Anthony
Jacquemin, Denis
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Temat :
Physics - Chemical Physics
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Condensed Matter - Strongly Correlated Electrons
Condensed Matter - Other Condensed Matter
Physics - Computational Physics
Źródło :
Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (6), pp.2374-2383. ⟨10.1021/acs.jpclett.0c00014⟩
Journal of Physical Chemistry Letters
Tytuł :
Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study
Autorzy :
Kopač Lautar, Anja
Bitenc, Jan
Rejec, Tomaž
Dominko, Robert
Filhol, Jean-Sébastien
Doublet, Marie-Liesse
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Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of the American Chemical Society
Journal of the American Chemical Society, American Chemical Society, 2020, 142 (11), pp.5146-5153. ⟨10.1021/jacs.9b12474⟩
Tytuł :
Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study
Autorzy :
Kopač Lautar, Anja
Bitenc, Jan
Rejec, Tomaž
Dominko, Robert
Filhol, Jean-Sébastien
Doublet, Marie-Liesse
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of the American Chemical Society
Journal of the American Chemical Society, American Chemical Society, 2020, 142 (11), pp.5146-5153. ⟨10.1021/jacs.9b12474⟩
Tytuł :
Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study
Autorzy :
Kopač Lautar, Anja
Bitenc, Jan
Rejec, Tomaž
Dominko, Robert
Filhol, Jean-Sébastien
Doublet, Marie-Liesse
Pokaż więcej
Temat :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of the American Chemical Society
Journal of the American Chemical Society, American Chemical Society, 2020, 142 (11), pp.5146-5153. ⟨10.1021/jacs.9b12474⟩
Tytuł :
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations
Autorzy :
Khoury, L. El
Célerse, F.
Lagardère, Louis
Jolly, L.-.H
Derat, E.
Hobaika, Z.
Maroun, Richard G
Ren, Pengyu
Bouaziz, S.
Gresh, N.
Piquemal, Jean-Philip
Pokaż więcej
Temat :
HIV - 1
Nucleocapsid protein
NCp7
Polarizable force field AMOEBA
Free energy computations
Molecular dynamics MD simulation
Umbrella sampling
Steered molecular dynamics
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.9b01204⟩
Tytuł :
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations
Autorzy :
Khoury, L. El
Célerse, F.
Lagardère, Louis
Jolly, L.-.H
Derat, E.
Hobaika, Z.
Maroun, Richard G
Ren, Pengyu
Bouaziz, S.
Gresh, N.
Piquemal, Jean-Philip
Pokaż więcej
Temat :
HIV - 1
Nucleocapsid protein
NCp7
Polarizable force field AMOEBA
Free energy computations
Molecular dynamics MD simulation
Umbrella sampling
Steered molecular dynamics
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.9b01204⟩
Tytuł :
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations
Autorzy :
Khoury, L. El
Célerse, F.
Lagardère, Louis
Jolly, L.-.H
Derat, E.
Hobaika, Z.
Maroun, Richard G
Ren, Pengyu
Bouaziz, S.
Gresh, N.
Piquemal, Jean-Philip
Pokaż więcej
Temat :
HIV - 1
Nucleocapsid protein
NCp7
Polarizable force field AMOEBA
Free energy computations
Molecular dynamics MD simulation
Umbrella sampling
Steered molecular dynamics
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.9b01204⟩
Tytuł :
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations
Autorzy :
Khoury, L. El
Célerse, F.
Lagardère, Louis
Jolly, L.-.H
Derat, E.
Hobaika, Z.
Maroun, Richard G
Ren, Pengyu
Bouaziz, S.
Gresh, N.
Piquemal, Jean-Philip
Pokaż więcej
Temat :
HIV - 1
Nucleocapsid protein
NCp7
Polarizable force field AMOEBA
Free energy computations
Molecular dynamics MD simulation
Umbrella sampling
Steered molecular dynamics
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Źródło :
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.9b01204⟩

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