Results 121 to 130 of about 33,651 (254)

Fragmentation Dynamics of Benzoyl Peroxide: Insights from Rotational Spectroscopy. [PDF]

J Phys Chem Lett
Mato S, Municio S, Alonso JL, Alonso ER, León I.   +4 more
europepmc   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

High-resolution ro-vibrational and rotational spectroscopy of HC₃O.

Phys Chem Chem Phys, 2023
Asvany O, Thorwirth S, Schmid PC, Salomon T, Schlemmer S.   +4 more
europepmc   +1 more source

Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond

Advanced Materials, EarlyView.
Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang, Avirup Sardar, Weijie Ji, Zhongyu Liu, Rongchao Jin   +4 more
wiley   +1 more source

Precise equilibrium structure determination of thiophene (c-C₄H₄S) by rotational spectroscopy-Structure of a five-membered heterocycle containing a third-row atom. [PDF]

J Chem Phys, 2021
Orr VL, Ichikawa Y, Patel AR, Kougias SM, Kobayashi K, Stanton JF, Esselman BJ, Woods RC, McMahon RJ.   +8 more
europepmc   +1 more source

Emergent Spin Supersolids in Frustrated Quantum Materials

Advanced Materials, EarlyView.
This review highlights developments in the study of spin super‐solids in frustrated quantum materials. Advanced experimental characterizations and computational studies enable a comprehensive understanding of the driving mechanisms of spin super‐solidity in various layered transition‐metal compounds, bridging materials, experiments, and theory aspects.
Yixuan Huang, Seiji Yunoki, Sadamichi Maekawa   +2 more
wiley   +1 more source

Synergy of Theory, NMR, and Rotational Spectroscopy to Unravel Structural Details of D-Altroside Puckering and Side Chain Orientation. [PDF]

Chemistry
Loru D, Lütjohann C, Näther C, Lindhorst TK, Schnell M, Auer AA.   +5 more
europepmc   +1 more source

Assessing the performance of rotational spectroscopy in chiral analysis. [PDF]

Chem Sci, 2020
Domingos SR, Pérez C, Marshall MD, Leung HO, Schnell M.   +4 more
europepmc   +1 more source

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

Advanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald, Hiroki Tomita, Giacomo Cotelli, Louka L. Brüll, Nanno G. de Rooij, Lucas R.L. Norg, Milo Clément, Reinder Coehoorn   +7 more
wiley   +1 more source

INTERNAL ROTATIONS OF METHYL PIVALATE BY ROTATIONAL SPECTROSCOPY [PDF]

Proceedings of the 2021 International Symposium on Molecular Spectroscopy, 2020
Nobuhiko Kuze, Yoshiyuki Kawashima
openaire   +2 more sources