Results 51 to 60 of about 1,053,365 (324)

Fermionic neural-network states for ab-initio electronic structure [PDF]

Nature Communications, 2019
Neural-network quantum states have been successfully used to study a variety of lattice and continuous-space problems. Despite a great deal of general methodological developments, representing fermionic matter is however still early research activity ...
Kenny Choo, Antonio Mezzacapo, Giuseppe Carleo   +2 more
semanticscholar   +1 more source

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.
core   +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, Bryne, Higo, Jim Beynon, Jonathan D. Moore, Laura Baxter, Machanick, O’Connor, Paul Brown, Richard Hickman, Sascha Ott, Windram   +11 more
core   +1 more source

First principles modeling of the structural, electronic, and vibrational properties of Ni40Pd40P20 bulk metallic glass

Journal of Non-Crystalline Solids: X, 2019
The structural, vibrational, and electronic properties of Ni40Pd40P20 bulk metallic glass have been studied using ab initio molecular-dynamics simulations and total-energy optimization.
Raymond Atta-Fynn, David A. Drabold, Parthapratim Biswas   +2 more
doaj   +1 more source

AUGUSTUS: ab initio prediction of alternative transcripts

Nucleic Acids Res., 2006
AUGUSTUS is a software tool for gene prediction in eukaryotes based on a Generalized Hidden Markov Model, a probabilistic model of a sequence and its gene structure.
M. Stanke, Oliver Keller, I. Gunduz, Alec Hayes, S. Waack, B. Morgenstern   +5 more
semanticscholar   +1 more source

Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory. [PDF]

Journal of Chemical Theory and Computation, 2019
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and bath truncation,
Zhi-Hao Cui, Tianyu Zhu, G. Chan
semanticscholar   +1 more source

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, Bade, Bell, Bergmann, Boys, Buckingham, Byrd, Colavecchia, Cvitaš, Cvitaš, Côté, Danzl, Deiglmayr, Doran, H. Harvey Michels, Helgaker, Huber, Iron, Jason N. Byrd, John A. Montgomery, Jones, Knowles, Knowles, Köhler, Labello, Labello, Martin, McLachlan, Miffre, Ni, Nielsen, Ospelkaus, Patil, Robin Côté, Rérat, Yan   +35 more
core   +1 more source

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, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

Ab initio characterization of protein molecular dynamics with AI2BMD

Nature
Biomolecular dynamics simulation is a fundamental technology for life sciences research, and its usefulness depends on its accuracy and efficiency1, 2–3. Classical molecular dynamics simulation is fast but lacks chemical accuracy4,5.
Tong Wang, Xinheng He, Mingyu Li, Yatao Li, Ran Bi, Yusong Wang, Chaoran Cheng, Xiangzhen Shen, Jiawei Meng, He Zhang, Haiguang Liu, Zun Wang, Shaoning Li, Bin Shao, Tie-Yan Liu   +14 more
semanticscholar   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

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, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source