Buscador de publicaciones

Buscar resultados

513 results: 513 articles and 0 books or book chapters

1. 161 The Debye's model for the dielectric relaxation of liquid water and the role of cross-dipolar correlations. A MD-simulations study
   F. Alvarez, A. Arbe, and J. Colmenero
   J. Chem. Phys. 159, 134505 (2023).
2. 162 Outstanding improvement in removing the delocalization error by global natural orbital functional
   J. F. H. Lew-Yee, M. Piris, and J. M. del Campo
   J. Chem. Phys. 158, 084110 (2023).
3. 163 Physical aging in molecular glasses beyond the α relaxation
   V. Di Lisio, V. -M. Stavropoulou, and D. Cangialosi
   J. Chem. Phys. 159, 064505 (2023).
4. 164 Orbital-free density-functional theory for metal slabs
   C. M. Horowitz, C. R. Proetto, and J. M. Pitarke
   J. Chem. Phys. 159, 164112 (2023).
5. 165 What can lattice DFT teach us about real-space DFT?
   N. Sobrino, D. Jacob, and S. Kurth
   J. Chem. Phys. 159, 154110 (2023).
6. 166 Collective dynamics and self-motions in the van der Waals liquid tetrahydrofuran from meso- to inter-molecular scales disentangled by neutron spectroscopy with polarization analysis
   A. Arbe, G. J. Nilsen, M. Devonport, B. Farago, F. Alvarez, J. A. M. Gonzalez, and J. Colmenero
   J. Chem. Phys. 158, 184502 (2023).
7. 167 Electron correlation in the Iron(II) porphyrin by natural orbital functional approximations
   J. F. H. Lew-Yee, J. M. del Campo, and M. Piris
   J. Chem. Theory Comput. 19, 211 (2023).
8. 168 All-Purpose Measure of Electron Correlation for Multireference Diagnostics
   X. Xu, L. Soriano-Agueda, X. Lopez, E. Ramos-Cordoba, and E. Matito
   J. Chem. Theory Comput. 20, 721 (2023).
9. 169 Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
   C. Naim, P. Besalu-Sala, R. Zalesny, J. M. Luis, F. Castet, and E. Matito
   J. Chem. Theory Comput. 19, 1753 (2023).
10. 170 Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses
    E. K. Wieduwil, R. A. Boto, G. Macetti, R. Laplaza, J. Contreras-Garcia, and A. Genoni
    J. Chem. Theory Comput. 19, 1063 (2023).
11. 171 Electronic Descriptors for Supervised Spectroscopic Predictions
    C. M. de Armas-Morejon, L. A. Montero-Cabrera, A. Rubio, and J. Jornet-Somoza
    J. Chem. Theory Comput. 19, 1818 (2023).
12. 172 Insights into the coordination chemistry of antineoplastic doxorubicinwith 3d-transition metal ions Zn2+, Cu2+, and VO2+: a study using well-calibrated thermodynamic cyclesand chemical interaction quantum chemistry models
    J. Reyna-Luna, L. Soriano-Agueda, C. J. Vera, and M. Franco-Perez
    J. Comput.-Aided Mol. Des. 37, 279 (2023).
13. 173 Euclid: modelling massive neutrinos in cosmology a codecomparison
    J. Adamek, R. E. Angulo, C. Arnold, M. Baldi, M. Biagetti, B. Bose, C. Carbone, T. Castro, J. Dakin, K. Dolag, W. Elbers, C. Fidler, C. Giocoli, S. Hannestad, F. Hassani, C. Hernandez-Aguayo, K. Koyama, B. Li, R. Mauland, P. Monaco, et al.
    J. Cosmol. Astropart. Phys. 06, 035 (2023).
14. 174 Dark matter from primordial black holes would hold charge
    I. J. Araya, N. D. Padilla, M. E. Rubio, J. Sureda, J. Magana, and L. Osorio
    J. Cosmol. Astropart. Phys. 02, 030 (2023).
15. 175 A numerical study of geopolymer concrete thermal energy storage: Benchmarking TES module design and optimizing thermal performance
    M. Rahjoo, E. Rojas, G. Goracci, J. J. Gaitero, P. Martauz, and J. S. Dolado
    J. Energy Storage 74, 109389 (2023).
16. 176 Demonstration of neutrinoless double beta decay searches in gaseous xenon with NEXT
    P. Novella, M. Sorel, A. Uson, C. Adams, H. Almazan, V. Alvarez, B. Aparicio, I. Aranburu, L. Arazi, I. J. Arnquist, F. Auria-Luna, S. Ayet, C. D. R. Azevedo, K. Bailey, F. Ballester, M. del Barrio-Torregrosa, A. Bayo, J. M. Benlloch-Rodriguez, F. I. G. M. Borges, S. Bounasser, et al.
    J. High Energy Phys. 2023, 190 (2023).
17. 177 Non-Hermitian Hamiltonian deformations in quantum mechanics
    A. S. Matsoukas-Roubeas, F. Roccati, J. Cornelius, Z. Xu, A. Chenu, and A. del Campo
    J. High Energy Phys. 2023, 60 (2023).
18. 178 A new complex of silver(I) with probenecid: Synthesis, characterization, and studies of antibacterial and extended spectrum β-lactamases (ESBL) inhibition activities
    W. R. Lustri, S. C. Lazarini, N. A. S. Aquaroni, F. A. Resende, N. A. Aleixo, D. H. Pereira, B. C. Lustri, C. G. Moreira, C. M. Ribeiro, F. R. Pavan, D. H. Nakahata, A. M. Goncalves, N. M. Nascimento-Junior, and P. P. Corbi
    J. Inorg. Biochem. 243, 112201 (2023).
19. 179 Understanding the effect of the membrane-mimetic micelles on the interplay between α-synuclein and Cu(II)/Cu(I) cations
    A. B. Uceda, R. Ramis, K. Pauwels, M. Adrover, L. Marino, J. Frau, and B. Vilanova
    J. Inorg. Biochem. 247, 112344 (2023).
20. 180 Reflectance and fluorescence characteristics of PTFE coated with TPB atvisible, UV, and VUV as a function of thickness
    J. Haefner, A. Fahs, J. Ho, C. Stanford, R. Guenette, C. Adams, H. Almazan, V. Alvarez, B. Aparicio, A. I. Aranburu, L. Arazi, I. J. Arnquist, F. Auria-Luna, S. Ayet, C. D. R. Azevedo, K. Bailey, F. Ballester, J. M. Benlloch-Rodriguez, F. I. G. M. Borges, S. Bounasser, et al.
    J. Instrum. 18, P03016 (2023).