Results 41 to 50 of about 379,294 (295)
New Algebraic Formulation of Density Functional Calculation
, 2000 This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods.
Arias, T. A., Ismail-Beigi, Sohrab
core +2 more sources
Long-range three-body atom-diatom potential for doublet Li${}_3$
, 2012 An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state ${}^2A'$ lithium trimer in the frozen diatom approximation using all electron RCCSD(T).
Axilrod +35 more
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Ab initio mechanical response: internal friction and structure of divacancies in silicon
, 2004 This letter introduces ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for prediction of the internal friction associated with
Arias, T. A., Roundy, D., Ustunel, H.
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Photoswitchable Conductive Metal–Organic Frameworks
Advanced Functional Materials, EarlyView.A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous
Mingfeng Xu +5 more
wiley +1 more source
An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
, 2006 We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of magnitude has
Krack, Matthias +3 more
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Advanced Functional Materials, EarlyView.From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang +8 more
wiley +1 more source
MEME-LaB : motif analysis in clusters [PDF]
, 2013 Genome-wide expression analysis can result in large numbers of clusters of co-expressed genes. While there are tools for ab initio discovery of transcription factor binding sites, most do not provide a quick and easy way to study large numbers of ...
Bailey +11 more
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Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 more
wiley +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