Zobrazeno 1 - 10
of 16 194
pro vyhledávání: '"[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry"'
Publikováno v:
Australian Journal of Chemistry
Australian Journal of Chemistry, 2023, 76 (3), pp.130-149. ⟨10.1071/CH23015⟩
Australian Journal of Chemistry, 2023, 76 (3), pp.130-149. ⟨10.1071/CH23015⟩
International audience; The study of nonlinear optics in the 1960s attracted considerable attention from a theoretical standpoint, engendering many proposals for practical use of these new photonic effects. Among these suggestions, the development of
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2023, ⟨10.1021/acs.jpca.3c01753⟩
Journal of Physical Chemistry A, 2023, ⟨10.1021/acs.jpca.3c01753⟩
International audience; The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2023, 14 (15), pp.3602-3608. ⟨10.1021/acs.jpclett.3c00095⟩
Journal of Physical Chemistry Letters, 2023, 14 (15), pp.3602-3608. ⟨10.1021/acs.jpclett.3c00095⟩
International audience; Nanometer-sized anions, like polyoxometalates and borate clusters, bind to nonionic hydrated matter driven by the chaotropic effect, which arises from the favorable dehydration of the ions. Herein, we evaluate the adsorption a
Autor:
Antonin Lavigne, Benoît Gilquin, Thomas Géhin, Vincent Jousseaume, Marc Veillerot, Yann Chevolot, Magali Phaner-Goutorbe, Christelle Yeromonahos
Publikováno v:
ACS Applied Materials & Interfaces
ACS Applied Materials & Interfaces, 2023, 15 (15), pp.18685-18693. ⟨10.1021/acsami.3c01181⟩
ACS Applied Materials & Interfaces, 2023, 15 (15), pp.18685-18693. ⟨10.1021/acsami.3c01181⟩
International audience; Desorption ionization on silicon mass spectrometry (DIOS-MS) enables the high throughput analysis of low molecular weight biomolecules. However, the detection of metabolites biomarkers from complex fluids, like plasma, is subo
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2023, 127 (13), pp.2921-2935. ⟨10.1021/acs.jpca.3c00766⟩
Journal of Physical Chemistry A, 2023, 127 (13), pp.2921-2935. ⟨10.1021/acs.jpca.3c00766⟩
International audience; The complex photoisomerization mechanism of the dihydropyrene (DHP) photochromic system is revisited using spin-flip time-dependent density functional theory (SF-TD-DFT). The photoinduced ring-opening reaction of DHP into its
Publikováno v:
Image Processing On Line. 13:90-139
This work focuses on the reconstruction of two and three dimensional images of the concentration of paramagnetic species from electron paramagnetic resonance (EPR) measurements. A direct operator, modeling how the measurements are related to the para
Autor:
Thomas Gustavsson, Dimitra Markovitsi
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2023, 14, pp.2141-2147. ⟨10.1021/acs.jpclett.2c03884⟩
Journal of Physical Chemistry Letters, 2023, 14, pp.2141-2147. ⟨10.1021/acs.jpclett.2c03884⟩
International audience; During the past few years, several studies reported that a significant part of the intrinsic fluorescence of DNA duplexes decays with surprisingly long lifetimes (1-3 ns) at wavelengths shorter than the ππ* emission of their
Publikováno v:
Colloid and Polymer Science
Colloid and Polymer Science, In press, ⟨10.1007/s00396-023-05059-4⟩
Colloid and Polymer Science, In press, ⟨10.1007/s00396-023-05059-4⟩
International audience; In this work, we used long (for a total of 2.5 µs) "all-atom" molecular dynamics (MD) simulations to investigate the adsorption behaviors of polyethylenimine (PEI) linear chains in Bis(2-ethylhexyl) sulfosuccinate sodium salt
Autor:
Badin, Sylvain, Yuan, Xiang, Bourgeois, Pierre-Louis, Gomes, Andre Severo Pereira, Sisourat, Nicolas
Publikováno v:
Physical Review A, 107(2):022808, 1-9. American Physical Society
Badin, S, Yuan, X, Bourgeois, P L, Gomes, A S P & Sisourat, N 2023, ' Theoretical study of the I++ I-mutual neutralization reaction ', Physical Review A, vol. 107, no. 2, 022808, pp. 1-9 . https://doi.org/10.1103/PhysRevA.107.022808
Physical Review A
Physical Review A, 2023, 107, pp.022808. ⟨10.1103/PhysRevA.107.022808⟩
Badin, S, Yuan, X, Bourgeois, P L, Gomes, A S P & Sisourat, N 2023, ' Theoretical study of the I++ I-mutual neutralization reaction ', Physical Review A, vol. 107, no. 2, 022808, pp. 1-9 . https://doi.org/10.1103/PhysRevA.107.022808
Physical Review A
Physical Review A, 2023, 107, pp.022808. ⟨10.1103/PhysRevA.107.022808⟩
International audience; We have computed the cross sections of the mutual neutralization reaction between I+ and I- for a collision energy varying from 0.001 eV to 50 eV. These cross sections were obtained using the adiabatic potential energy curves
Autor:
Q. Wang, A. Nassereddine, D. Loffreda, C. Ricolleau, D. Alloyeau, C. Louis, L. Delannoy, J. Nelayah, H. Guesmi
Publikováno v:
Faraday Discussions
Faraday Discussions, 2022, ⟨10.1039/D2FD00130F⟩
Faraday Discussions, 2022, 242, pp.375-388. ⟨10.1039/D2FD00130F⟩
Faraday Discussions, 2022, ⟨10.1039/D2FD00130F⟩
Faraday Discussions, 2022, 242, pp.375-388. ⟨10.1039/D2FD00130F⟩
International audience; In a recent work [A. Nassereddine et al., Small 2021, 17, 2104571] we reported the atomic-scale structure and dynamics of sub-4 nm sized Au nanoparticles (NPs) supported on titania in H2 at atmospheric pressure obtained by usi