Results 111 to 120 of about 5,869 (242)

Nonorthogonal Configuration Interaction of Constraint-Based Orbital-Optimized Excited States: A Versatile Method for Theoretical Photochemistry. [PDF]

J Chem Theory Comput
Lemke Y, Kussmann J, Ochsenfeld C.
europepmc   +1 more source

Temporal Decoupling: A New Paradigm of 4D Photo‐Responsive Carbon Dots Films With Modular Regulation of Color and Deformation

Advanced Science, EarlyView.
This work demonstrates a novel energy regulation strategy using the long‐lived S₁ state as a “kinetic capacitor” to achieve temporally decoupled integration of photoinduced deformation and multicolor fluorescence in naphthalimide‐functionalized carbon dots. This dual‐channel programmable shunting of excited‐state energy establishes a dynamic single‐use
Jianye Zhang, Meichen Meng, Zhimeng Ma, Mingbo Yue, Xiaoyu Xu, Chang Liu, Qiang Fu   +6 more
wiley   +1 more source

Formation of Gallium Monofluoride in the Coordination Sphere of Nickel

Angewandte Chemie, EarlyView.
The elusive gas‐phase species gallium monofluoride forms selectively in the coordination sphere of a nickel(II) centre as a product of C(sp3)–F bond activation, with a weakly coordinating anion as the fluorine source. The herein reported gallium monofluoride ligand acts as a very strong σ‐donor ligand at nickel and serves as a fluorine donor towards ...
Johannes Stephan, Samia Kahlal, Jean‐Yves Saillard, Marvin Mühlau, Lisa Gremmel, Christian Gemel, Roland A. Fischer   +6 more
wiley   +2 more sources

Why Computational Photochemistry Is Challenging and Will Probably Remain So: A Quantum Chemist's Perspective. [PDF]

Adv Sci (Weinh)
Dreuw A.
europepmc   +1 more source

Advancing Energy Materials by In Situ Atomic Scale Methods

Advanced Energy Materials, Volume 15, Issue 11, March 18, 2025.
Progress in in situ atomic scale methods leads to an improved understanding of new and advanced energy materials, where a local understanding of complex, inhomogeneous systems or interfaces down to the atomic scale and quantum level is required. Topics from photovoltaics, dissipation losses, phase transitions, and chemical energy conversion are ...
Christian Jooss, Michael Seibt, Martin Wenderoth, Oliver Bünermann, Ole Bunjes, Till Domröse, Christian Eckel, Francesca Falorsi, Christoph Flathmann, Monica Kolek Martinez de Azagra, Matthias Krüger, Jonas Lindner, Tobias Meyer, Claus Ropers, Ulrich Ross, Kai Rossnagel, Sreeju Sreekantan Nair Lalithambika, Simone Techert, Georg A. Traeger, Cynthia Volkert, R. Thomas Weitz, Alec M. Wodtke   +21 more
wiley   +1 more source

Simulating the Photochemical Birth of the Hydrated Electron in Liquid Water. [PDF]

Nat Commun
Díaz Mirón G, Malosso C, Di Pino S, Egan CK, Dasgupta D, Mundy CJ, Hassanali A.   +6 more
europepmc   +1 more source

Multiscale Design of Anion Exchange Membrane‐Based Seawater Electrolysis for Sustainable Hydrogen Production

Advanced Energy Materials, EarlyView.
Direct seawater electrolysis using anion exchange membranes is emerging as a promising route for sustainable hydrogen production. This review summarizes multiscale design strategies from seawater chemistry and OER–ClER selectivity to catalysts, membranes, MEAs, cells, stacks, and system integration, providing a roadmap toward selective, durable, and ...
Chiho Kim, Geunhee Yuk, Jong‐Hyeok Park, Shin‐woo Myeong, Jun Seok Ha, Won Tae Hong, Jung Kyu Kim, Sung Mook Choi   +7 more
wiley   +1 more source

Incorporation of Organic Counter‐Cations Into Poly(Heptazine Imide) Networks for Promoting Proton‐Coupled Electron Transfer During Photocatalytic H2O2 Evolution

Angewandte Chemie, EarlyView.
Incorporation of N‐based onium ions into the ionic framework of poly(heptazine imide) was obtained via protonation‐deprotonation of PHI frameworks arising from a parent Na‐containing analogue. Particularly, methylammonium moieties, through their small molecular size, hydrogen bonding capabilities and rotational mobility, appear to stabilize ...
Dingqiao Ji, Hikmat Binyaminov, Desiree Leistenschneider, Martin Oschatz, Paolo Giusto, Markus Antonietti, Horațiu Szalad   +6 more
wiley   +2 more sources

The simplest iminophosphane HPNH and its photoisomerization to aminophosphinidene H₂NP. [PDF]

Nat Commun
Jiang J, Guo Y, Huang L, Wang L, Rauhut G, Zeng X.   +5 more
europepmc   +1 more source

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

AIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source