Results 41 to 50 of about 71,384 (267)
Deep Learning for Deep Chemistry: Optimizing the Prediction of Chemical Patterns
Frontiers in Chemistry, 2019 Computational Chemistry is currently a synergistic assembly between ab initio calculations, simulation, machine learning (ML) and optimization strategies for describing, solving and predicting chemical data and related phenomena.
Tânia F. G. G. Cova +1 more
doaj +1 more source
Lithium Intercalation in the Anisotropic Van Der Waals Semiconductor CrSBr
Advanced Functional Materials, EarlyView.We report the lithium intercalation in the layered van der Waals crystal CrSBr, revealing strongly anisotropic ion‐migration dynamics. Optical and electrical characterization of exfoliated CrSBr shows lithium diffusion coefficients that differ by more than an order of magnitude along a‐ and b‐directions, consistent with molecular dynamics simulations ...
Kseniia Mosina +13 more
wiley +1 more source
Accurate first-derivative nonadiabatic couplings for the H3 system [PDF]
, 2001 A conical intersection exists between the ground (1 2 A[prime]) and the first-excited (2 2A[prime]) electronic potential energy surfaces (PESs) of the H3 system for C3v geometries.
Abrol, Ravinder +3 more
core +1 more source
Advanced Functional Materials, EarlyView.This study demonstrates coherent control of 15N nuclear spins coupled to VB−${\text{V}}_{\text{B}}^{-}$ centers in isotope‐enriched hexagonal boron nitride. Selective addressing via spin‐state mixing enables Rabi driving, quantum gates, and coherence times exceeding 10 μs$\umu{\rm s}$.
Adalbert Tibiássy +6 more
wiley +1 more source
Chemical insights into the atmospheric oxidation of thiophene by hydroperoxyl radical
Scientific Reports, 2021 The reaction mechanisms and kinetics of thiophene oxidation reactions initiated by hydroperoxyl radical, and decomposition of the related intermediates and complexes, have been considered herein by using high-level DFT and ab initio calculations.
Maryam Seyed Sharifi +2 more
doaj +1 more source
Advanced Functional Materials, EarlyView.Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley +1 more source
Stacking‐Engineered Magnonic Topology and Transport in Honeycomb Homobilayers
Advanced Functional Materials, EarlyView.ABSTRACT Topological magnons have emerged as a promising platform for dissipationless bosonic transport. However, a straightforward and effective strategy to engineer such topological states in real materials has yet to be fully realized. Here, a general scheme for controlling magnonic topological states via stacking engineering in van der Waals ...
Xiaoran Feng +6 more
wiley +1 more source
Looking elsewhere: improving variational Monte Carlo gradients by importance sampling
Machine Learning: Science and TechnologyNeural-network quantum states (NQSs) offer a powerful and expressive ansatz for representing quantum many-body wave functions. However, their training via Variational Monte Carlo (VMC) methods remains challenging.
Antoine Misery +3 more
doaj +1 more source
Hybridization-related correction to the jellium model for fullerenes
, 2013 We introduce a new type of correction for a more accurate description of fullerenes within the spherically symmetric jellium model. This correction represents a pseudopotential which originates from the comparison between an accurate ab initio ...
A V Korol +13 more
core +1 more source
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation [PDF]
, 2016 Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions.
Hedegård, Erik Donovan +7 more
core +3 more sources