Results 21 to 30 of about 1,039 (144)

Molecular Design Strategies for High‐Voltage Organic Cathodes

Advanced Energy Materials, EarlyView.
This work proposes molecular engineering strategies for high‐voltage organic cathode materials for Li‐ion batteries: (1) increase Li‐O coordination number (CN), (2) achieve a greater increase in aromaticity upon reduction (∆Aromaticity), and (3) add an electron‐withdrawing group (EWG), through a combined experimental and computational study on reported
Sungil Hong, Alae Eddine Lakraychi, Artur Lyssenko, Abhishek Ashwin Panchal, Harshan Reddy Gopidi, Pieremanuele Canepa, Rafael Gómez‐Bombarelli, Yan Yao, Rajeev Surendran Assary   +8 more
wiley   +1 more source

A molecular orbital investigation of chemisorption. II. Nitrogen on tungsten (100) surface [PDF]

, 1975
The relative bonding energies of nitrogen chemisorbed at three symmetric sites on a W(100) surface, represented by finite arrays of tungsten atoms [L. W. Anders. R. S. Hansen, and L. S. Bartell, J. Chem. Phys.
Hansen, Robert S., Bartell, Lawrence S., Leon W. Anders, Robert S. Hansen, L. S. Bartell, Anders, Leon W.   +5 more
core   +1 more source

Mass Transport Mechanisms in 2D Laminar Nanofluidic Membranes for Separation and Energy Conversion

Carbon Innovation, EarlyView.
This review explores how two‐dimensional laminar membranes govern the transport of ions and molecules in confinement for advanced separation and energy conversion. By discussing how nanochannel architecture shapes membrane performance, this work highlights cation intercalation and functional modifications to improve osmotic energy harvesting ...
Adhy Prihatmiko Wibowo, Xiaojun Ren, Tongxi Lin, Rakesh Joshi   +3 more
wiley   +1 more source

Donor–Acceptor Pentacene Analogues With Near‐Infrared Emission and Tunable Aromaticity

Angewandte Chemie, Volume 138, Issue 20, 11 May 2026.
Air‐ and photostable heterocyclic pentacene analogues with donor and acceptor groups flanking a para‐quinodimethane core exhibit large dipole moments, narrow bandgaps, reversible redox behavior, and NIR‐I to NIR‐II absorption and emission with pronounced solvatochromism.
Krzysztof Nowak, Olaf Morawski, Muhammad Yasir Mehboob, Maja Morawiak, Krzysztof Noworyta, Cina Foroutan‐Nejad, Marek Grzybowski   +6 more
wiley   +2 more sources

Plasmakristall‐4 Experiment: 10 Years of Operation in Orbit

Contributions to Plasma Physics, EarlyView.
ABSTRACT Plasmakristall‐4 (PK‐4) is a microgravity complex plasma laboratory operated for 10 years on board the International Space Station. Its main purpose is the particle‐resolved investigation of generic condensed matter phenomena using strongly coupled suspensions of microparticles immersed in low‐pressure gas‐discharge plasmas.
M. Pustylnik, H. M. Thomas, M. Kretschmer, M. Thoma   +3 more
wiley   +1 more source

Molecular orbital theory: an introductory lecture note and reprint volume [PDF]

, 1965
These notes are based on lectures on molecular orbital theory that we have presented at the University of Copenhagen and Columbia University. They were designed primarily for advanced-undergraduate and first-year graduate students as an introduction to ...
Ballhausen, Carl A., Gray, Harry B.
core  

Molecular orbital analysis of some carbonyl cluster compounds with close-packed metallic arrangements

, 1988
The bonding in a series of rhodium carbonyl cluster compounds with 12ns + 24 valence electrons, where ns is the number of surface rhodium atoms, has been analyzed using a combination of Extended Hückel Molecular Orbital Calculations and symmetry ...
Mingos, D. Michael P., D.Michael P. Mingos, Zhenyang, Lin, Lin Zhenyang   +3 more
core   +1 more source

Toward Safer and Sustainable Lithium Metal Batteries: Fluorine‐Free Solid Polymer Electrolytes

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
An analysis to assess the impact of fluorine in polymer electrolyte‐based lithium metal batteries has been conducted. It has been demonstrated that fluorine‐free LiTIM salt delivers a electrochemical performance similar to that of its fluorinated analogue salts, given the complete lithium dissociation in coordination with PEO and the restricted anion ...
David Fraile‐Insagurbe, Leire Meabe, Brigette Althea Fortuin, Itsaso Segura‐Laparra, Elene Sasieta‐Barrutia, Rosalía Cid, Javier Carrasco, Władysław Wieczorek, Maria Forsyth, Michel Armand, María Martínez‐Ibañez   +10 more
wiley   +1 more source

How Long Is the Coast of Quantum Chemistry? Or, How to Evaluate Density Functional Theory as a Scientific Revolution

Natural Sciences, Volume 6, Issue 3, July 2026.
Within quantum chemistry, density functional theory (DFT) is a revolution. This serves as an example of a multitude of other scientific events, supporting the idea that revolutions are always large, if observed with the appropriate magnification. ABSTRACT Distinguishing scientific revolutions from normal science is a subjective, conflicting matter ...
Sebastian Kozuch
wiley   +1 more source

When Dark States Become Bright: Vibronic Intensity Borrowing in Triplet 2,6‐Dichloro‐4‐Hydroxyphenylnitrene

Journal of Physical Organic Chemistry, Volume 39, Issue 7, July 2026.
Irradiation of 4‐azido‐2,6‐dichlorophenol in cryogenic matrices generates triplet 2,6‐dichloro‐4‐hydroxyphenylnitrene. Vibronically structured absorption enables extension of a formally forbidden transition into the visible region (up to 500 nm). Analyses based on NICS(1.7)zz, ACID, HOMA, MCI, and spin density reveal magnetically induced ring currents ...
Dharma Raj Joshi, Anindya Borah, Dmitrii Govorov, Trevor Henry, Bruce S. Ault, Anna D. Gudmundsdottir   +5 more
wiley   +1 more source