Search publications
Advanced search
Search results
550 results: 549 articles and 0 books or book chapters
Last updated: Apr 11, 2024-
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).