Results 31 to 40 of about 71,384 (267)
Machine learning electronic structure methods based on the one-electron reduced density matrix
Nature Communications, 2023 The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle reduced density matrix.
Xuecheng Shao +3 more
doaj +1 more source
Ab-initio perspective on the Mollwo-Ivey relation for F-centers in alkali halides [PDF]
, 2015 We revisit the well-known Mollwo-Ivey relation that describes the "universal" dependence of the absorption energies of F-type color centers on the lattice constant $a$ of the alkali-halide crystals, $E_{\mbox{abs}}\propto a^{-n}.$ We perform both state ...
Blaha, P. +6 more
core +2 more sources
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia [PDF]
, 2003 The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without resorting to ...
Boese, A. Daniel +3 more
core +2 more sources
Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest
EPJ Web of Conferences, 2012 Quantum Chemistry methods offer powerful tools for the computation of various properties of molecules and nanoparticles or clusters such as structure, thermodynamics, infrared and electronic spectroscopy, in some cases on a routine basis.
Rapacioli M., Spiegelman F., Simon A.
doaj +1 more source
Calculation of absorption spectra of silver-thiolate complexes [PDF]
Компьютерные исследования и моделирование, 2019 Ligand protected metal nanoclusters (NCs) have gained much attention due to their unique physicochemical properties and potential applications in material science.
Andrey Andreevich Buglak +2 more
doaj +1 more source
Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations. [PDF]
, 2020 Ab initio molecular dynamics is able to predict novel reaction mechanisms by directly observing the individual reaction events that occur in simulation trajectories.
Hutchings, Marshall +4 more
core +1 more source
Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)
Advanced Functional Materials, EarlyView.Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.A FeN4─O/Clu@NC‐0.1Ac catalyst containing atomically‐dispersed FeN4─O sites (medium‐spin Fe2+) and Fe clusters delivered a half‐wave potential of 0.89 V for ORR and an overpotential of 330 mV at 10 mA cm−2 for OER in 0.1 m KOH. When the catalyst was used in a rechargeable Zn–air battery, a power density of 284.5 mW cm−2 was achieved with excellent ...
Yongfang Zhou +8 more
wiley +1 more source
Nature CommunicationsPredictive simulation of surface chemistry is critical in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should offer deep insights into these systems at the electronic level but are limited by ...
Zigeng Huang +7 more
doaj +1 more source
Building an ab initio solvated DNA model using Euclidean neural networks.
PLoS ONEAccurately modeling large biomolecules such as DNA from first principles is fundamentally challenging due to the steep computational scaling of ab initio quantum chemistry methods. This limitation becomes even more prominent when modeling biomolecules in
Alex J Lee +3 more
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