Results 191 to 200 of about 15,459,849 (275)

Quantum Landscape of Precision Chemistry. [PDF]

Precis Chem
Li Z, Duan X, Yang J.
europepmc   +1 more source

Geometry‐Based Neural‐Network Prediction of Electron Localization Function Topology in Dense Hydrogen

Chemistry – A European Journal, EarlyView.
We present a machine‐learning framework that predicts the electron localization function (ELF) of dense hydrogen directly from atomic geometry, bypassing explicit electronic‐structure calculations. Trained on ab initio data for fluid hydrogen across multiple pressures, the model achieves high accuracy and reveals pressure‐dependent nonlocal ...
Xiaoyu Wang, Miriam Marqués, Sergio Gómez, Francesc Serratosa, Eva Zurek, Julia Contreras‐García   +5 more
wiley   +1 more source

Cyclopropylamine‐Derived Distonic Iminium Radicals: Photoinduced Strategies in Chemo‐ and Stereo‐Selective Synthesis

Chemistry – A European Journal, EarlyView.
Cyclopropylamines have emerged as powerful photocatalytic building blocks. Upon light‐induced single‐electron oxidation, they undergo strain‐release ring opening to generate distonic iminium radicals that enable diverse transformations, including ring‐opening functionalization, formal [3 + 2] cycloadditions, radical cascades, and asymmetric bond ...
Maria Chiara Cabua, Alberto Luridiana, Francesco Secci, Emanuele Cocco   +3 more
wiley   +1 more source

Conical intersection induced by the Jahn-Teller effect in molecular dynamic simulations. [PDF]

RSC Adv
Peng Y, Zhang H.
europepmc   +1 more source

Anion‐Selective Channels Formed by Synthetic 13‐Mer Chimeric α ‐Peptide‐Oligourea Foldamers

Chemistry – A European Journal, EarlyView.
Synthetic 13‐mer α‐peptide‐oligourea chimeric foldamers self‐assemble into supramolecular ion channels, demonstrating high ion transport activity with distinct anion selectivity in lipid membranes. This study supports the design of bioinspired functional foldamer‐based channels for synthetic ion transport applications.
Chiranjit Dutta, Dandan Su, Pannaga Krishnamurthy, Zhaoxing Li, Jianwei Li, Morgane Pasco, Min Luo, Mihail Barboiu, Gilles Guichard, R. Manjunatha Kini, Prakash Kumar   +10 more
wiley   +1 more source

Direct observation of quantum scattering oscillations in the controlled Kr* + Rb cold collision. [PDF]

Sci Adv
Wang YC, Wu RF, Li H, Shi ZC, Yang GM, Guan YF, Zhao B, Jiang W.   +7 more
europepmc   +1 more source

A Cyclic {NiII8DyIII4} Cluster Where the DyIII Moments Are Organized by the Transition Metal Spins

Chemistry – A European Journal, EarlyView.
The synthesis, structural characterisation, and magnetic properties of a cyclic Ni8Dy4 coordination cluster are reported. Ab initio CASSCF and DFT calculations help rationalize the shape of the microSQUID hysteresis and the competing magnetic interactions within the compound. ABSTRACT A series of [Ni8Ln4(CO3)4(L)8(NO3)2(H2O)8 (MeOH)4](NO3)2 (Ln = Dy (1)
Imon J. Dutta, Kartik Chandra Mondal, Jonas Braun, Wolfgang Wernsdorfer, Christopher E. Anson, Yanhua Lan, Kuduva R. Vignesh, Annie K. Powell   +7 more
wiley   +1 more source

Investigating the Electrochemical Double Layer with Quantum‐Chemical Simulations and Implicit Solvation Models

Chemistry – A European Journal, EarlyView.
ESM‐RISM is applied to model electrochemical interfaces and benchmarked against Poisson–Boltzmann and molecular dynamics results. Density profiles, differential capacitance, and adsorption energetics at the gold–electrolyte interface are analyzed, highlighting the capabilities of this implicit electrolyte framework.
Alessandro Mangiameli, Christopher J. Stein   +1 more
wiley   +1 more source

Exploring the Boundaries of Aromaticity in Complex Structures and Excited States Through Computational Analysis

Chemistry – A European Journal, EarlyView.
Understanding aromaticity has evolved from benzene‐centric concepts to a broad multidimensional framework spanning organic, inorganic, and excited‐state systems. This review highlights ambiguities between magnetic, electronic, geometric, and energetic descriptors, emphasizing the need for unified, multi‐criteria approaches.
Sílvia Escayola, Miquel Solà, Albert Poater   +2 more
wiley   +1 more source