Results 171 to 180 of about 13,317 (254)

Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis

Journal of Computational Chemistry, Volume 47, Issue 21, August 5, 2026.
Microsolvation of pyridine by up to ten water molecules was explored using benchmarked DFT and QTAIM analyses, revealing a transition from a single OH…N hydrogen bond to cooperative three‐dimensional hydrogen‐bond networks. Increasing hydration promotes cage‐like water structures and diverse non‐covalent interactions, governing conformational stability
Juda Baikété, Celestin Godwe Tcheombe, Alhadji Malloum, Jeanet Conradie   +3 more
wiley   +1 more source

Parametric resonance and chaos in a duffing-type oscillator with periodic inertia modulation. [PDF]

Sci Rep
El-Borhamy M, Nasef AA, Attia AF, Sobhy I.   +3 more
europepmc   +1 more source

Isotope Effects on H2O, OH, and H Adsorption on Pd(111): Insights From Combined Plane Wave and Localized Basis Set Calculations

International Journal of Quantum Chemistry, Volume 126, Issue 15, August 5, 2026.
Elucidating hydrogen/deuterium isotope effects on metal surfaces is important for catalyst design and isotope labelling. We study H2O, OH, and H adsorption on Pd(111) using a combined plane wave and localized basis set scheme that incorporates nuclear quantum effects within density functional theory.
Ren Yamaoka, David S. Rivera Rocabado, Yusuke Kanematsu, Takayoshi Ishimoto   +3 more
wiley   +1 more source

Squeezing, trisqueezing and quadsqueezing in a hybrid oscillator-spin system. [PDF]

Nat Phys
Băzăvan O, Saner S, Webb DJ, Ainley EM, Drmota P, Nadlinger DP, Araneda G, Lucas DM, Ballance CJ, Srinivas R.   +9 more
europepmc   +1 more source

Robust Interlayer Exciton Interplay in a Twisted van der Waals Heterotrilayer on a Broadband Bragg Reflector up to Room Temperature

Advanced Functional Materials, Volume 36, Issue 62, 3 August 2026.
In this work, we highlight a unique material platform capable of producing three distinct room temperature (RT) photoluminescence (PL) resonances from spatially separated regions composed of a heterobilayer (HBL), a homobilayer (HoBL), and an heterotrilayer (HTL) transition metal dichalcogenide (TMD) heterostructures configuration on a highly ...
Bhabani Sankar Sahoo, Shachi Machchhar, Avijit Barua, Martin Podhorský, Seth Ariel Tongay, Takashi Taniguchi, Kenji Watanabe, Chirag Chandrakant Palekar, Stephan Reitzenstein   +8 more
wiley   +1 more source

Oscillator-qubit generalized quantum signal processing: a case study of the uracil cation vibronic model. [PDF]

Chem Sci
Hong J, Kim SH, Min SK, Huh J.
europepmc   +1 more source

Lead‐Free Chiral Hybrid Metal Halides for Circularly Polarized Light‐Emitting Diodes

Advanced Optical Materials, Volume 14, Issue 30, 14 August 2026.
Lead‐free chiral hybrid metal halides provide a versatile platform for realizing chiroptical responses through chiral modulation of metal–halide frameworks with diverse dimensionalities, induces inversion‐symmetry breaking and enables dissymmetric excited‐state transitions toward efficient circularly polarized luminescence and electroluminescence. This
Kun Zhu, Li Wan
wiley   +1 more source

Unraveling the Relevant Length and Time Scales of Elastomers in a High Strain Rate Test. [PDF]

Macromolecules
Evans KM, Baird DA, Centellas PJ, Soles CL, Chan EP.   +4 more
europepmc   +1 more source

Shear‐Induced Emergence of Aromatic Superlow‐Friction Interfaces in Amorphous Carbon: Triggering Chemical Impurities and Atomic‐Scale Mechanisms

Advanced Science, Volume 13, Issue 43, 3 August 2026.
High‐throughput quantum‐mechanical simulations reveal that amorphous carbon undergoes shear‐driven structural transformation into aromatic, graphene‐like interfaces. This mechanochemical process is governed by dopant chemistry: dopants with valency less than four promote the emergence of superlow‐friction amorphous graphene, whereas tetra‐valent ...
Takuya Kuwahara, Koki Horiguchi, Leonhard Mayrhofer, Gianpietro Moras, Michael Moseler   +4 more
wiley   +1 more source

A First-Principles Thermodynamic Uncertainty Relation for Shortcuts to Adiabaticity. [PDF]

Entropy (Basel)
Perna GE, Centrone F, Calzetta E.
europepmc   +1 more source