Results 41 to 50 of about 1,812 (177)

Photochemistry of Aromatic N‐Oxides in Water Probed by Time‐Resolved X‐ray Absorption Spectroscopy

Chemistry – A European Journal, Volume 32, Issue 29, 7 August 2026.
Time‐resolved XAS at the nitrogen and oxygen K‐edges is applied to the photorearrangement of two N‐oxides in water. Pyridine N‐oxide rapidly forms the oxaziridine isomer. Pyridazine N‐oxide undergoes ring opening to the diazo compound, without any evidence of intermediates.
Maximilian Paradiz Domínguez, Robby Büchner, Mattis Fondell, Albert M. Brouwer   +3 more
wiley   +1 more source

Best practices in `0 K' DFT energy calculations on molecular crystal structures

Acta Crystallographica Section C, Volume 82, Issue 8, Page 383-400, August 2026.
This article describes best practices for `zero Kelvin' energy calculations on molecular crystals and is targeted for non‐experts who would like to perform their own calculations or assess the accuracy and validity of such calculations reported in the scientific literature.This article describes best practices for `zero Kelvin' energy calculations on ...
Jacco van de Streek, Erin R. Johnson
wiley   +1 more source

Time-Resolved Chiral X-Ray Photoelectron Spectroscopy with Transiently Enhanced Atomic Site Selectivity: A Free-Electron Laser Investigation of Electronically Excited Fenchone Enantiomers

Physical Review X, 2023
Chirality is widespread in nature, playing a fundamental role in biochemical processes and in the origin of life itself. The observation of dynamics in chiral molecules is crucial for the understanding and control of the chiral activity of photoexcited ...
D. Faccialà, M. Devetta, S. Beauvarlet, N. Besley, F. Calegari, C. Callegari, D. Catone, E. Cinquanta, A. G. Ciriolo, L. Colaizzi, M. Coreno, G. Crippa, G. De Ninno, M. Di Fraia, M. Galli, G. A. Garcia, Y. Mairesse, M. Negro, O. Plekan, P. Prasannan Geetha, K. C. Prince, A. Pusala, S. Stagira, S. Turchini, K. Ueda, D. You, N. Zema, V. Blanchet, L. Nahon, I. Powis, C. Vozzi   +30 more
doaj   +1 more source

Quadruple Bonding of Alkaline Earth Atoms in AeCLi4 (Ae = Be − Ba) Complexes

Journal of Computational Chemistry, Volume 47, Issue 18, July 5, 2026.
Quantum chemical calculations of the complexes AeCLi4 (Ae = Be—Ba) show that the molecules have strong Ae‐Cli4 bonds, which consist of four dative bonds. The best signature of the chemical bonds is Ae CLi4. ABSTRACT The results of quantum chemical calculations of the complexes AeCLi4 (Ae = Be − Ba) are reported at the BP86‐D3(BJ)/def2‐QZVPP and CCSD(T)/
Yahui Li, Chengxiang Ding, Sudip Pan, Gernot Frenking   +3 more
wiley   +1 more source

Revealing Electron-Ytterbium Interactions through Rydberg Molecular Spectroscopy

Physical Review X
Divalent atoms have emerged as powerful alternatives to alkalis in ultracold atom platforms, offering unique advantages arising from their two-electron structure. Among these species, ytterbium (Yb) is especially promising, yet its anionic properties and
Tangi Legrand, Xin Wang, Florian Pausewang, Wolfgang Alt, Eduardo Uruñuela, Sebastian Hofferberth, Milena Simić, Matthew T. Eiles   +7 more
doaj   +1 more source

Ab Initio Investigation of MgXe, Its Cation Mg+Xe and Clusters Mg+Xen: Electronic Structure, Spectroscopic Properties, and Temperature‐Dependent Absorption Spectra

International Journal of Quantum Chemistry, Volume 126, Issue 13, July 5, 2026.
Accurate potential energy curves, spectroscopic constants, and transition dipole moments were determined for the Mg+Xe and MgXe complexes. Spin–orbit effects were explicitly included for the Mg+Xe ionic system. Monte Carlo simulations were employed to investigate Mg+Xen clusters, and the temperature dependence of their absorption spectra was analyzed ...
M. Bejaoui, S. Awali, W. Zrafi, J. Dhiflaoui, H. Berriche   +4 more
wiley   +1 more source

Exotic Chemistry with Ultracold Rydberg Atoms

CHIMIA, 2016
We review recent experiments carried out with dense (1012 cm–3) ultracold (T = 40 ?K) samples of Cs atoms which have the goal to characterize, by high-resolution spectroscopy, the interactions between Cs atoms, Cs+ ions and electrons that lead ...
Heiner Saßmannshausen, Johannes Deiglmayr, Frédéric Merkt   +2 more
doaj   +1 more source

Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH⁺ Molecular Ion: Measurements and ab Initio Calculations

Atoms, 2020
This article presents N2+ fragment yields following nitrogen K-shell photo-absorption in the NH+ molecular ion measured at the SOLEIL synchrotron radiation facility in the photon energy region 390–450 eV.
Stéphane Carniato, Jean-Marc Bizau, Denis Cubaynes, Eugene T. Kennedy, Ségolène Guilbaud, Emma Sokell, Brendan McLaughlin, Jean-Paul Mosnier   +7 more
doaj   +1 more source

Long‐Range Interactions in Topological Superconducting Systems: A Mini Review

Advanced Physics Research, Volume 5, Issue 7, July 2026.
Long‐range interacting quantum systems are surveyed in this review, with an emphasis on the long‐range topological superconductor and its variants. Long‐range interactions decaying in a power‐law manner can lead to exotic phenomena that finds no analogue in short‐range regimes.
Juntong Ren, Haifeng Lü
wiley   +1 more source

Plastome Evolution and Codon Usage Dynamics in Argentina (Rosaceae): Phylogenomic Resolution and Adaptive Signatures

Ecology and Evolution, Volume 16, Issue 7, July 2026.
This study assembled chloroplast genomes for three Argentina species and compared them with 15 others to resolve long‐standing taxonomic issues. Phylogenomic analyses strongly supported the monophyly of Argentina and identified five major clades, while analyses of codon usage revealed that natural selection is the predominant force shaping codon ...
Guang‐Nan Zhang, Li‐Zhen Ling, Jie Tian, Shu‐Dong Zhang   +3 more
wiley   +1 more source