Tunable Raman Scattering of Fe(II) Coordination Networks With Magnetic Fields
Angewandte Chemie, EarlyView.Four heavy Hg(II) coordination networks with paramagnetic Fe(II) sites reveal strong and halogen‐tunable low‐frequency (LF) sub‐terahertz phonons and field‐dependent magnetic transitions. LF phonon spectroscopy and Raman magnetospectroscopy are powerful probes of structure, low‐energy vibration, zero‐field splitting, and spin–phonon coupling supported ...
Guanping Li +12 more
wiley +2 more sources
Multistate reactivity of weak-field clusters at ambient temperatures. [PDF]
Nat CommunJohn TS, Murray LJ.
europepmc +1 more source
Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation
Advanced Intelligent Discovery, EarlyView.Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei +9 more
wiley +1 more source
Heavy‐Atom Tunneling at Room Temperature Revealed by Instanton Theory
Angewandte Chemie, EarlyView.Usually, tunneling does not play a significant role in chemical reactions except at low temperature, especially when heavy atoms are involved. However, using nonadiabatic instanton theory we find that heavy‐atom tunneling dominates the reaction mechanism for spin‐forbidden processes in the synthesis of strained organic molecules even at room ...
Debaarjun Mukherjee +2 more
wiley +2 more sources
Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
Advanced Intelligent Systems, EarlyView.Artificial intelligence is transforming the discovery of functional materials by linking synthesis, characterization, simulation, and design in unified workflows. Advances in machine learning, autonomous experimentation, and foundation models are accelerating innovation across energy, electronics, and biomedicine, while revealing new frontiers for ...
Cristiano Malica +38 more
wiley +1 more source
Angewandte Chemie, EarlyView.Increasing the density of isolated manganese (Mn) atoms in carbon nitride (CNx) photocatalysts does not continuously improve performance. Instead, beyond a critical loading, the polymer support reorganizes, altering charge‐carrier dynamics and oxygen activation while preserving atomic dispersion.
Viktoria Velichko +14 more
wiley +2 more sources
Computational Methods for Molecular Dynamics of Supercooled Water Between 200 and 273 K. [PDF]
Entropy (Basel)Carrascoza F +2 more
europepmc +1 more source
Spectroscopy and Dipole Moment of the Molecule C13H20BeLi2SeSi Via Quantum Chemistry using Ab Initio, Hartree-Fock Method in the Base Set CC-Pvtz and 6-311G**(3df, 3pd) [PDF]
Archives of Organic and Inorganic Chemical Sciences, 2018 openaire +1 more source
Accelerating Materials Discovery: A Review of Machine Learning in X‐Ray Absorption Spectroscopy
Advanced Intelligent Systems, EarlyView.This review systematically details how machine learning transforms X‐ray absorption spectroscopy (XAS) analysis. It covers advanced deep learning architectures for structure‐spectra mapping and inverse tasks, while discussing key challenges like the simulation‐to‐reality gap.
Melaku Lake Tegegne +5 more
wiley +1 more source
Controlled Hydrogen Delivery by Single‐Atom Ru Accelerates Electrocatalytic Ammonia Synthesis
Angewandte Chemie, EarlyView.Single Ru atoms anchored on Co3O4 guide reactants along a hydrogen‐rich surface pathway, enabling efficient and selective conversion of NO to NH3. By linking atomic design to catalytic performance, this strategy clarifies the reaction mechanism and offers a versatile platform for engineering oxide catalysts for electrochemical ammonia synthesis ...
Zheng Liu +15 more
wiley +2 more sources