Results 111 to 120 of about 753,984 (343)

Methodological Survey of Simplified TD-DFT Methods for Fast and Accurate Interpretation of UV–Vis–NIR Spectra of Phthalocyanines

ACS Omega, 2019
A methodological survey of density functional theory (DFT) methods for the prediction of UV–visible (vis)–near-infrared (NIR) spectra of phthalocyanines is reported.
A. Martynov, J. Mack, A. May, T. Nyokong, Yulia G. Gorbunova, A. Tsivadze   +5 more
semanticscholar   +1 more source

Thermodynamics as an alternative foundation for zero-temperature density functional theory and spin density functional theory

, 2002
Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T.
C.A. Ullrich, Guy Makov, H. Eschrig, J. Harris, J.P. Perdew, K. Capelle, K. Capelle, M. Levy, M. Levy, N. Argaman, N.D. Mermin, Nathan Argaman, P. Hohenberg, S.M. Valone, U. von Barth, W. Kohn   +15 more
core   +1 more source

Magnetic Control of Chiral Hybridized Phonon Magnetic Moments in Ferrimagnets Fe2‐xZnxMo3O8

Advanced Functional Materials, EarlyView.
Helicity‐resolved magneto‐Raman spectroscopy reveals magnetic control of chiral phonon magnetic moments in polar ferrimagnet (ZnxFe2−xMo3O₈). Large spontaneous zero‐field phonon splittings, selective phonon–magnon coupling, and asymmetric Zeeman responses demonstrate that phonon chirality is governed by magnon‐phonon coupling and magnetization.
Youngsu Choi, Dirk Wulferding, Amit Pawbake, Clément Faugeras, Sivasakthi Kuppusamy, Raman Sankar, Gichan Son, Jeongwoo Kim, Kwang‐Yong Choi   +8 more
wiley   +1 more source

Theory of melting at high pressures: Amending Density Functional Theory with Quantum Monte Carlo

, 2013
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system.
Desjarlais, M. P., Mattsson, T. R., Shulenburger, Luke   +2 more
core   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source

DFT/TD-DFT investigations on photovoltaic properties of N-Phenyl-N-(thiophen-2-yl)-1H-Pyrrol-2-amine and N,N-diphenylthiophen-2-amine based hexatriyne-thiophene Dye-sensitizers for DSSCs

Mongolian Journal of Chemistry
The optoelectronic and charge transfer properties of dyes containing N,N-diphenylthiophen-2-amine (NBBT) or N-phenyl-N-(thiophen-2-yl)-1H-pyrrol-2-amine (NTPA) as donor were computationally studied using density functional theory (DFT) and time dependent-
Kehinde Gabriel Obiyenwa, Abimbola Modupe Olatunde, Dayo Felix Latona, Willaim Ojoniko Anthony, Pelumi Gabriel Adebayo, Banjo Semire   +5 more
doaj   +1 more source

Dense ionic fluids confined in planar capacitors: in- and out-of-plane structure from classical density functional theory

, 2016
The ongoing scientific interest in the properties and structure of electric double layers (EDLs) stems from their pivotal role in (super)capacitive energy storage, energy harvesting, and water treatment technologies.
Härtel, Andreas, Samin, Sela, van Roij, Rene   +2 more
core   +2 more sources

Emergent Spin‐Glass Behavior in an Iron(II)‐Based Metal–Organic Framework Glass

Advanced Functional Materials, EarlyView.
A one‐pot, solvent‐free synthesis yields an Fe2+‐based metal‐organic framework (MOF) glass featuring a continuous random network structure. The material exhibits spin‐glass freezing at 14 K, driven by topological‐disorder and short‐range magnetic frustration, showcasing the potential of MOF glasses as a plattform for cooperative magnetic phenomena in ...
Chinmoy Das, Soma Salamon, Joachim Landers, Jan‐Benedikt Weiß, Wen‐Long Xue, Pascal Kolodzeiski, Roman Pallach, Heiko Wende, Sebastian Henke   +8 more
wiley   +1 more source

Unraveling the Antioxidant Potential of Tectochrysin: A Quantum Chemical Approach to Radical Scavenging Mechanisms

Cumhuriyet Science Journal
In this study, we conducted a comprehensive quantum chemical investigation to elucidate the antioxidant mechanisms of tectochrysin via hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), and sequential proton loss
Dilara Özbakır Işın, Şaban Erdoğan
doaj   +1 more source

CO adsorption on Cu(111) and Cu(001) surfaces: improving site preference in DFT calculations

, 2004
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated.
Andersson, Blöchl, Brodén, Dudarev, Eve, Fauster, Favot, Feibelman, Gajdoš, Gartland, Ge, Ge, Graham, Graham, Haas, Hammer, Heskett, Hirschmugl, Hollins, Jürgen Hafner, Kessler, Kirstein, Kresse, Kresse, Kresse, Köhler, Lewis, Liechtenstein, Lopez, Marek Gajdoš, Mason, McConville, Michaelson, Moler, Newns, Nørskov, Pacchioni, Perdew, Perdew, Perdew, Perdew, Philipsen, Raval, Ryberg, Tracy, van Daelen, Vollmer   +46 more
core   +1 more source