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555 results: 555 articles and 0 books or book chapters
Last updated: 2026/05/12-
181
Mixed stereochemistry macrocycle acts as a helix-stabilizing peptide N-cap
F. Hink, J. Aduriz-Arrizabalaga, X. Lopez, H. Suga, D. De Sancho, and J. M. Rogers
J. Am. Chem. Soc. 146, 24348 (2024). -
182
Artificial photosynthases: single-chain nanoparticles with manifold visible-light photocatalytic activity for challenging "in water'' organic reactions
D. Arena, E. Verde-Sesto, I. Rivilla, and J. A. Pomposo
J. Am. Chem. Soc. 146, 14397 (2024). -
183
Choreographing oscillatory hydrodynamics with DNA-coated gold nanoparticles
A. Rao, A. S. Iglesias, and M. Grzelczak
J. Am. Chem. Soc. 146, 18236 (2024). -
184
Thermal rates and high-temperature tunneling from surface reaction dynamics and first-principles
F. Nitz, L. Zhang, N. Hertl, I. Rahinov, O. Galparsoro, A. Kandratsenka, T. N. Kitsopoulos, D. J. Auerbach, H. Guo, A. M. Wodtke, and D. Borodin
J. Am. Chem. Soc. 146, 31538 (2024). -
185
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). -
186
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). -
187
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). -
188
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). -
189
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). -
190
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). -
191
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). -
192
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). -
193
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). -
194
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). -
195
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). -
196
Assessing the global natural orbital functional approximation on model
systems with strong correlation
I. Mitxelena, and M. Piris
J. Chem. Phys. 160, 204106 (2024). -
197
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). -
198
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). -
199
Time evolution of natural orbitals in ab initio molecular dynamics
A. Rivero Santamaria, and M. Piris
J. Chem. Phys. 160, 071102 (2024). -
200
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).