Results 211 to 220 of about 3,910,302 (248)

Transfer-Learning Deep Raman Models Using Semiempirical Quantum Chemistry. [PDF]

J Chem Inf Model
Kamran J, Hniopek J, Bocklitz T.
europepmc   +1 more source

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source

ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants. [PDF]

J Chem Inf Model
Santos DP, Dias-Silva JR, Júnior LHKQ, de Oliveira HCB.   +3 more
europepmc   +1 more source

Ferromagnetism of Molecular Beam Epitaxy‐grown Ultra‐thin Cr2Ge2Te6 Films Down to the Monolayer Limit on Si Substrates

Advanced Materials, EarlyView.
Uniform monolayer Cr2Ge2Te6 films are achieved on Si substrates by molecular beam epitaxy. Intrinsic ferromagnetism with perpendicular magnetic anisotropy is established in the films by anomalous Hall effect and superconducting quantum interference device measurements, albeit with strong magnetic fluctuations characteristic of its 2D nature.
Pengfei Ji, Ruixuan Liu, Tianchen Zhu, Yang Chen, Yitian Tong, Jinxuan Liang, Yunhe Bai, Yunyi Zang, Zuhan Geng, Fangting Chen, Xiyu Hong, Jiatong Zhang, Luyi Yang, Qi‐Kun Xue, Ke He, Xiao Feng   +15 more
wiley   +1 more source

α,β-Pipitzols and α,β-Isopipitzols from Natural Quinone Perezone: Quantum Chemistry, Docking, Chemoinformatic, and Pharmacological Studies. [PDF]

Molecules
Rivera Espejel AL, Martínez J, Fuentes Cid CW, Macías Pérez ME, Hernández Rodríguez M, Fajardo De La Rosa A, Miranda Ruvalcaba R, Nicolás-Vázquez MI.   +7 more
europepmc   +1 more source

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

Advanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald, Hiroki Tomita, Giacomo Cotelli, Louka L. Brüll, Nanno G. de Rooij, Lucas R.L. Norg, Milo Clément, Reinder Coehoorn   +7 more
wiley   +1 more source

Q-GEM: Quantum Chemistry Knowledge Fusion Geometry-Enhanced Molecular Representation for Property Prediction. [PDF]

Adv Sci (Weinh)
Yang Z, Wang L, Huang T, Wang Y, Gao M, Hou T, Ding J, Xiao J.   +7 more
europepmc   +1 more source

Machine Learning Densities, Detonation Velocities, and Formation Enthalpies of Energetic Materials Using Quantum Chemistry Descriptors. [PDF]

J Chem Theory Comput
Kimber P, Mattock J, Wheeler S, Mullaney J, Beardah A, Fellows J, Jolley K, Plasser F.   +7 more
europepmc   +1 more source

Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework. [PDF]

J Chem Theory Comput
Suman D, Nigam J, Saade S, Pegolo P, Türk H, Zhang X, Chan GK, Ceriotti M.   +7 more
europepmc   +1 more source

Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design. [PDF]

Chem Rev
Guido CA, Zinna F, Pescitelli G.
europepmc   +1 more source