Results 51 to 60 of about 1,445,170 (202)

Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group [PDF]

open access: yes, 2016
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2).
Angeli, Celestino   +3 more
core   +3 more sources

The Regulation of Trace Metal Elements in Cancer Ferroptosis

open access: yesAdvanced Biology, EarlyView.
The induction of ferroptosis inhibits tumor growth, enhances anticancer efficacy, and overcomes drug resistance. Recent evidence shows nonferrous metal elements play a role in ferroptosis. This review focuses on how trace metals regulate ferroptosis processes like iron accumulation, lipid peroxidation, and antioxidant defense.
Xiaoyan Wang   +5 more
wiley   +1 more source

Strengthening gold-gold bonds by complexing gold clusters with noble gases

open access: yes, 2015
We report an unexpectedly strong and complex chemical bonding of rare-gas atoms to neutral gold clusters. The bonding features are consistently reproduced at different levels of approximation within density-functional theory and beyond: from GGA, through
Ghiringhelli, Luca M.   +1 more
core   +1 more source

Ultra‐Shallow Flat Heat Waves on Low Thermal Conductivity Flexible Polyimide Substrate for Millisecond Thermal Analysis of Materials and Bioelectronic Applications

open access: yesAdvanced Engineering Materials, EarlyView.
An electronic system is presented consisting of a silver thin‐film electrode on a polyimide substrate working both as a heating element and a resistive temperature sensor, generating millisecond heat pulses with very fast heating and cooling rates and a flat peak temperature with a tunable duration.
Bahman K. Boroujeni   +5 more
wiley   +1 more source

Consolidate Overview of Ribonucleic Acid Molecular Dynamics: From Molecular Movements to Material Innovations

open access: yesAdvanced Engineering Materials, EarlyView.
Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley   +1 more source

Tackling solvent effect by coupling electronic and molecular Density Functional Theory [PDF]

open access: yesarXiv, 2020
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its molecular nature.
arxiv  

Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials

open access: yesAdvanced Engineering Materials, EarlyView.
This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani   +4 more
wiley   +1 more source

The nature of the observed free-electron-like state in a PTCDA monolayer on Ag(111)

open access: yes, 2009
A free-electron like band has recently been observed in a monolayer of PTCDA (3,4,9,10-perylene tetracarboxylic dianhydride) molecules on Ag(111) by two-photon photoemission [Schwalb et al., Phys. Rev. Lett.
Dyer M S   +3 more
core   +1 more source

Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review

open access: yesAdvanced Engineering Materials, EarlyView.
Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang   +8 more
wiley   +1 more source

Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening

open access: yes, 2012
We analyze the properties of electron-phonon couplings in K3Picene by exploiting a molecular orbital representation derived in the maximally localized Wannier function formalism. This allows us to go beyond the analysis done in Phys. Rev. Lett.
Calandra, Matteo   +2 more
core   +2 more sources

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