Results 81 to 90 of about 422,052 (292)

Fingerprints of Spin-Orbital Physics in Crystalline O$_2$

, 2006
The alkali hyperoxide KO$_2$ is a molecular analog of strongly-correlated systems, comprising of orbitally degenerate magnetic O$_2^-$ ions. Using first-principles electronic structure calculations, we set up an effective spin-orbital model for the low ...
Bradley C J, I V Solovyev, Keimer B, Kugel K I, Landau L D, Mahadevan P, Makarova T L, Solovyev I V, Tyablikov S V, Ziegler M   +9 more
core   +1 more source

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, EarlyView.
Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source

Orientation-dependent production of normal Archimedean and dynamical spirals for revealing orbital symmetries in diatomic multi-orbital molecules

Communications Physics
The discovery and measurements of symmetric normal Archimedean spirals from atomic ionization by a pair of time-delayed broadband oppositely circularly polarized pulses revealed their potential of discerning orbital symmetry in atoms.
Harindranath B. Ambalampitiya, J. M. Ngoko Djiokap   +1 more
doaj   +1 more source

Recent developments in the method of different orbitals for different spins [PDF]

Alternate molecular orbital and nonpaired spatial orbital methods compared for conjugate organic ...
Pauncz, R.
core   +1 more source

Photo-induced volume changes in selenium. Tight-binding molecular dynamics study

, 2004
Tight-binding molecular dynamics simulations of photo-excitations in small Se clusters (isolated Se$_8$ ring and helical Se chain) and glassy Se networks (containing 162 atoms) were carried out in order to analyse the photo induced instability inside the
Fritzsche, Ganjoo, Goodwin, J. Hegedüs, K. Kohary, K. Shimakawa, Kohary, Kolobov, Lomba, Molina, Morigaki, Palyok, S. Kugler, Shimakawa, Shimojo, Zhang   +15 more
core   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, EarlyView.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source

Theoretical study of the mixed-orbital charge-transport characteristics of a zigzag-shaped organic semiconductor with a unique HOMO configuration

Applied Physics Express
As for the state-of-art molecular design of organic semiconductors (OSCs), mixed-orbital charge-carrier transport strategy has been proposed recently. Here, the theoretical study of a zigzag-shaped OSC, C _10 –Th–ChDT, with the unique highest occupied ...
Hiroshi Kajiwara, Masato Mitani, Hiroyuki Ishii, Toshihiro Okamoto   +3 more
doaj   +1 more source

On‐Surface Indigo‐Based Bimolecular Coordination Networks with Programmable Regular or Vitreous Structure

Advanced Functional Materials, EarlyView.
A previously unreported coordination motif stabilising single Fe atoms by indigo chelation and pyridyl coordination on Au(111) has been revealed. By using planar tritopic pyridyl linkers (TPyB), extended 2D porous networks of indigo3(TPyB)2Fe6 form. These networks can be crystalline or vitreous and offer an environment where individual coordination ...
Hongxiang Xu, Ritam Chakraborty, Biao Yang, Dennis Meier, Joachim Reichert, Svetlana Klyatskaya, Mario Ruben, Shobhana Narasimhan, Johannes V. Barth, Anthoula C. Papageorgiou   +9 more
wiley   +1 more source

Molecular, quantum computational, electron excitations, molecular surface properties and molecular docking studies on 3-methyl-2-phenylmorpholine

Chemical Physics Impact
The present study used the Density Functional Theory /B3LYP approach utilizing the different basis sets to perform vibrational studies on 3-methyl-2-phenylmorpholine (3M2P).
E. Elamuruguporchelvi, P. Sangeetha, A. Manikandan, Saleem Javed, S. Muthu   +4 more
doaj   +1 more source

Probing orbital symmetry in solution: polarization-dependent resonant inelastic soft x-ray scattering on liquid micro-jet

New Journal of Physics, 2013
Polarization-dependent resonant inelastic x-ray scattering is demonstrated here for liquid acetonitrile, acetone and dimethyl sulfoxide, using the liquid micro-jet technique. Selective excitation to an unoccupied orbital with a specific symmetry at the K-
B Dierker, E Suljoti, K Atak, K M Lange, N Engel, R Golnak, M Dantz, K Hodeck, M Khan, N Kosugi, E F Aziz   +10 more
doaj   +1 more source