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515 results: 515 articles and 0 books or book chapters
Last updated: 11/05/2023-
161
Non-simple flow behavior in a polar van der Waals liquid: Structural
relaxation under scrutiny
S. Arrese-Igor, A. Alegria, and J. Colmenero
J. Chem. Phys. 158, 174504 (2023). -
162
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). -
163
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). -
164
Physical aging in molecular glasses beyond the α relaxation
V. Di Lisio, V. -M. Stavropoulou, and D. Cangialosi
J. Chem. Phys. 159, 064505 (2023). -
165
Orbital-free density-functional theory for metal slabs
C. M. Horowitz, C. R. Proetto, and J. M. Pitarke
J. Chem. Phys. 159, 164112 (2023). -
166
What can lattice DFT teach us about real-space DFT?
N. Sobrino, D. Jacob, and S. Kurth
J. Chem. Phys. 159, 154110 (2023). -
167
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). -
168
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). -
169
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). -
170
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). -
171
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). -
172
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). -
173
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). -
174
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). -
175
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). -
176
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). -
177
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). -
178
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). -
179
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). -
180
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).