Results 111 to 120 of about 1,180,755 (291)
Shedding light on reaction mechanisms : structure determination of reactive intermediates and investigation of protein structural dynamics using 2D-IR spectroscopy [PDF]
, 2013 Detailed knowledge of reaction mechanisms is key to understanding chemical, biological, and biophysical processes. For many reasons, it is desirable to comprehend how a reaction proceeds and what influences the reaction rate and its products.
Meßmer, Andreas T.
core
Pressure‐Assisted Dimensional Transformation of 2D Hydrogenated Borophene into 0D Boron Quantum Dots
Advanced Functional Materials, EarlyView.Hydrogenated borophene (HB) is transformed into distinct boron nanostructures through a solvent‐free thermal process. Under flowing nitrogen, hydrogen escape promotes reconstruction into B2O3 nanoplatelets, whereas hydrogen‐induced pressure under sealed conditions facilitates fragmentation into boron quantum dots.
Ozden Gunes Yildiz +11 more
wiley +1 more source
DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods
, 2018 Intermolecular interaction energies have been calculated by symmetry-adapted perturbation theory based on density functional theory monomer properties (DFT-SAPT) employing response functions from time-dependent exact-exchange (TDEXX) kernels.
Andreas Heßelmann (1901773)
core +1 more source
Preferential Interfacial Engineering of Hydrogels via Interdigitated Nanoparticle Assembly
Advanced Functional Materials, EarlyView.Robust surface functionalization of hydrogel surfaces is performed via interdigitated metal nanoparticle assembly, inducing strong affinity with the hydrogel matrix. The partially exposed nanoparticle domains act as interfacial nanobridges that mediate both chemical and physical bonding with diverse materials, including small molecules, fluorous ...
Hyeonjin Kim +11 more
wiley +1 more source
DFT Calculations on Heterocyclacenes
, 2016 Two different types of cyclacenes utilizing eight-membered or six-membered rings containing divalent sulfur and nitrogen atoms have been investigated by theoretical means with respect to their geometries and relative energies using DFT calculations.
Rolf Gleiter (1457044) +2 more
core +1 more source
Advanced Functional Materials, EarlyView.USe3 is introduced as an actinide van der Waals semiconductor that mirrors the quasi‐one‐dimensional physics of transition‐metal trichalcogenides. Polarization‐resolved Raman spectroscopy on exfoliated flakes maps strong in‐plane phonon anisotropy and strain‐tunable mode shifts.
Aljoscha Söll +17 more
wiley +1 more source
Higher-order equivariant neural networks for charge density prediction in materials
npj Computational MaterialsThe calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing ...
Teddy Koker +4 more
doaj +1 more source
High‐Efficiency Deep Blue Single‐Gaussian Europium(II) Emitters and Their Emitter‐Host Interactions
Advanced Functional Materials, EarlyView.Crown‐ether ligands and carborate anions enable vacuum‐processable Eu(II) emitters with efficient single‐Gaussian deep‐blue luminescence. Combined photophysical and computational analyses reveal that excited‐electron confinement and steric shielding of the europium center jointly govern compatibility with OLED host materials, establishing molecular ...
Mahmoud Soleimani +8 more
wiley +1 more source
Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery
Advanced Functional Materials, EarlyView.Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang +3 more
wiley +1 more source
Advanced Functional Materials, EarlyView.A trimodal anode architecture spatially regulates silicon clusters within confined interstitial environments formed by graphite and contorted hexabenzocoronene. This confinement suppresses silicon aggregation and localized stress while enabling efficient Li‐ion transport, achieving high‐capacity, stable lithium‐ion batteries.
Jeongmi Joo +11 more
wiley +1 more source