Argitalpen bilaketa
Bilaketa aurreratua
Bilaketaren emaitzak
550 results: 550 articles and 0 books or book chapters
Last updated: 2025/10/29-
181
Practical courses on advanced methods in macromolecular crystallization:
20 years of history and future perspectives
P. Havlickova, J. A. Gavira, J. R. Mesters, A. Koutska, B. Kascakova, T. Prudnikova, R. Hilgenfeld, J. M. Garcia-Ruiz, P. Rezacova, and I. K. Smatanova
J. Appl. Crystallogr. 57, 1609 (2024). -
182
Electromagnetic estimation of mechanical stress in steel elements by
using magnetic induction
M. A. Garcia, J. Vinolas, M. S. G. Alonso, and A. Hernando
J. Appl. Phys. 135, 245101 (2024). -
183
High-throughput virtual search of small molecules for controlling the
mechanical stability of human CD4
A. Reifs, A. Fernandez-Calvo, B. Alonso-Lerma, J. Schonfelder, D. Franco, M. Ortega-Munoz, S. Casares, C. Jimenez-Lopez, L. Saa, A. L. Cortajarena, D. De Sancho, E. San Sebastian, and R. Perez-Jimenez
J. Biol. Chem. 300, 107133 (2024). -
184
Influence of atomistic features in plasmon-exciton coupling and charge
transfer driven by a single molecule in a metallic nanocavity
B. Candelas, N. Zabala, P. Koval, A. Babaze, D. Sanchez-Portal, and J. Aizpurua
J. Chem. Phys. 161, 044707 (2024). -
185
Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: a first computational study
R. Cammi, and B. Chen
J. Chem. Phys. 160, 104103 (2024). -
186
The origin of broadband blue emission in zero-dimensional organic lead
iodine perovskites: A first-principles study
J. Tan, X. Jiang, D. Liu, A. O. Moghaddam, V. S. Stolyarov, S. Xiao, and A. S. Vasenko
J. Chem. Phys. 161, 144307 (2024). -
187
Softmax parameterization of the occupation numbers for natural orbital
functionals based on electron pairing approaches
L. Franco, I. A. Bonfil-Rivera, J. F. H. Lew-Yee, M. Piris, J. M. del Campo, and R. A. Vargas-Hernandez
J. Chem. Phys. 160, 244107 (2024). -
188
Decoherence ensures convergence of non-adiabatic molecular dynamics with
number of states
D. Liu, B. Wang, A. S. Vasenko, and O. V. Prezhdo
J. Chem. Phys. 161, 064104 (2024). -
189
Non-adiabatic electronic relaxation of tetracene from its brightest
singlet excited state
A. Scognamiglio, K. S. Thalmann, S. Hartweg, N. Rendler, L. Bruder, P. B. Coto, M. Thoss, and F. Stienkemeier
J. Chem. Phys. 161, 024302 (2024). -
190
APOST-3D: chemical concepts from wavefunction analysis
P. Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, and M. Gimferrer
J. Chem. Phys. 160, 172502 (2024). -
191
Planar tetracoordinate beryllium in σ-aromatic Li4Be and Na4Be clusters: a missing member in first-octal row planar tetracoordinate family
L. -hong Miao, L. -juan Cui, H. Zhang, M. Orozco-Ic, Y. -F. Yang, S. Pan, and Z. -huaCui
J. Chem. Phys. 161, 244303 (2024). -
192
Assessing the global natural orbital functional approximation on model
systems with strong correlation
I. Mitxelena, and M. Piris
J. Chem. Phys. 160, 204106 (2024). -
193
Intramolecular singlet fission: quantum dynamical simulations including the effect of the laser field
S. R. Reddy, P. B. Coto, and M. Thoss
J. Chem. Phys. 160, 194306 (2024). -
194
Alternative CNDOL Fockians for fast and accurate description of
molecular exciton properties
L. A. Montero-Cabrera, A. L. Montero-Alejo, A. Aspuru-Guzik, J. M. G. de la Vega, M. Piris, L. A. Diaz-Fernandez, Y. Perez-Badell, A. Guerra-Barroso, J. E. Alfonso-Ramos, J. Rodriguez, M. E. Fuentes, and C. M. de Armas
J. Chem. Phys. 160, 214108 (2024). -
195
Time evolution of natural orbitals in ab initio molecular dynamics
A. Rivero Santamaria, and M. Piris
J. Chem. Phys. 160, 071102 (2024). -
196
Electronic couplings for triplet-triplet annihilation upconversion in cystal rubrene
A. Diaz-Andres, C. Tonnele, and D. Casanova
J. Chem. Theory Comput. 20, 4288 (2024). -
197
Electron-spin relaxation in boron-doped graphene nanoribbons
R. A. Boto, A. Cebreiro-Gallardo, R. E. Menchon, and D. Casanova
J. Chem. Theory Comput. 20, 9906 (2024). -
198
Physically motivated improvements of variational quantum eigensolvers
N. Vaquero-Sabater, A. Carreras, R. Orus, N. J. Mayhall, and D. Casanova
J. Chem. Theory Comput. 20, 5133 (2024). -
199
Small-occupation density functional correlation energy correction to wave function approximations
J. A. Rodriguez-Jimenez, A. Carreras, and D. Casanova
J. Chem. Theory Comput. 20, 1118 (2024). -
200
Spurious oscillations caused by density functional approximations: Who is to blame? Exchange or correlation?
S. P. Sitkiewicz, R. R. Ferradas, E. Ramos-Cordoba, R. Zalesny, E. Matito, and J. M. Luis
J. Chem. Theory Comput. 20, 3144 (2024).