Results 181 to 190 of about 991,760 (293)

Similarity Constrained CC2: Toward Efficient Coupled Cluster Nonadiabatic Dynamics among Excited States. [PDF]

J Chem Theory Comput
Stoll L, Angelico S, Kjønstad EF, Koch H.   +3 more
europepmc   +1 more source

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

Computing Excited States of Molecules Using Normalizing Flows. [PDF]

J Chem Theory Comput
Saleh Y, Fernández Corral Á, Vogt E, Iske A, Küpper J, Yachmenev A.   +5 more
europepmc   +1 more source

Demonstration of an All‐Optical AND Gate Mediated by Photochromic Molecules

Advanced Functional Materials, EarlyView.
A logic AND gate that runs on photons is demonstrated. It relies on two spatially separated photochromic molecules that work in tandem. Abstract The realization of a photonic logic AND gate, i.e. a logic AND gate that runs on photons rather than electrons, and where all steps are controlled by light, is demonstrated. In a proof‐of‐principle experiment,
Heyou Zhang, Max Gießübel, Pankaj Dharpure, Andrea Albert, Vira Niestierkina, Paul Mulvaney, Mukundan Thelakkat, Jürgen Köhler   +7 more
wiley   +1 more source

Nature of Anti-Dissipative High-Energy Excited States in Quaterpyridine-Bridged Ruthenium Complexes. [PDF]

Angew Chem Int Ed Engl
Chantry N, Cotic A, De Kreijger S, Di Forti R, Elias B, Troian-Gautier L, Cadranel A.   +6 more
europepmc   +1 more source

Near‐Infrared Emitting Lanthanide Catecholate Giant Single Crystals – Morphology Control and Photon Down‐Conversion

Advanced Functional Materials, EarlyView.
Controlled syntheses of lanthanide coordination polymers based on the dihydroxybenzoquinone (DHBQ) organic linker afforded large single crystals of Ln‐DHBQ CPs (Ln = Yb, Nd). A novel structural variant of Yb‐DHBQ is identified by means of single crystal diffraction analysis.
Marina I. Schönherr, Alexander Biewald, Andre Mähringer, Thaddäus J. Koller, Peter Mayer, Markus Döblinger, Achim Hartschuh, Dana D. Medina   +7 more
wiley   +1 more source

Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic Molecules. [PDF]

J Chem Theory Comput
Kempfer EM, Sivalingam K, Neese F.
europepmc   +1 more source

Biomass Native Structure Into Functional Carbon‐Based Catalysts for Fenton‐Like Reactions

Advanced Functional Materials, EarlyView.
This study indicates that eight biomasses with 2D flaky and 1D acicular structures influence surface O types, morphology, defects, N doping, sp2 C, and Co nanoparticles loading in three series of carbon, N‐doped carbon, and cobalt/graphitic carbon. This work identifies how these structural factors impact catalytic pathways, enhancing selective electron
Wenjie Tian, Jingkai Lin, Zhihao Tian, Selusiwe Ncube, Huayang Zhang, Emiliano Cortés, Hongqi Sun, Shaobin Wang   +7 more
wiley   +1 more source

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

Tuning the Dielectric Properties of Individual Clay Nanosheets by Interlayer Composition: Toward Nano‐Electret Materials

Advanced Functional Materials, EarlyView.
The dielectric properties of clays are studied on the level of individual monolayers and functional double stacks. The material breakdown characteristics and charge storage performance are analyzed. For illustration, a defined charge pattern representing a cuneiform character is produced, written into a microscopic clay tile, referencing the origins of
Sebastian Gödrich, Paul Markus, Matthias Stöter, Bernhard Biersack, Rainer Schobert, Josef Breu, Georg Papastavrou   +6 more
wiley   +1 more source