Results 61 to 70 of about 18,341,611 (236)

Inverse Statistical Mechanics: Probing the Limitations of Isotropic Pair Potentials to Produce Ground-State Structural Extremes

, 2013
Inverse statistical-mechanical methods have recently been employed to design optimized short-ranged radial (isotropic) pair potentials that robustly produce novel targeted classical ground-state many-particle configurations.
Stillinger, F. H., Torquato, S., Zhang, G.   +2 more
core   +1 more source

Computing Optical Properties of Ultra-thin Crystals [PDF]

, 2016
An overview is given of recent advances in experimental and theoretical understanding of optical properties of ultra-thin crystal structures (graphene, phosphorene, silicene, MoS2, MoSe2 , WS2 , WSe2 , h-AlN, h-BN, fluorographene, graphane).
Albrecht, Attaccalite, Barawi, Bechstedt, Bernardi, Cakir, Cakir, Cao, Ceperley, Chae, Cheiwchanchamnangij, Chen, Cheng, Cheng, Chernikov, Chien, Cudazzo, Debbichi, Despoja, Eda, Fang, Fano, Feng, Feng, Fuchs, Furchi, Gao, Geim, Giannozzi, Gokus, Gong, Gonze, Gourmelon, Gunasinghe, Gutiérrez, Havener, He, He, Heyd, Huang, Huo, Island, Jin, Jing, Jones, Joswig, Kadi, Kang, Karlický, Karlický, Komsa, Kresse, Kresse, Kresse, Kresse, Latini, Lee, Li, Lin, Luo, Mai, Mak, Mak, Mak, Mak, Mak, Marini, Matthes, Mitioglu, Mohan, Nair, Novoselov, Onida, Palummo, Pan, Perdew, Perdew, Pereira, Phillips, Prezzi, Pulci, Qiu, Ramasubramaniam, Rayson, Rivera, Rohlfing, Ross, Samarakoon, Sanchez, Sedelnikova, Seixas, Shang, Shi, Shih, Shishkin, Shishkin, Shishkin, Singh, Splendiani, Srivastava, Sun, Tongay, Tongay, Tongay, Tonndorf, Tran, Trevisanutto, Ugeda, Wachsmuth, Wang, Wang, Wang, Wei, Wei, Wie, Withers, Xia, Yamamoto, Yan, Yan, Yang, Yang, Yang, Yang, Yang, Ye, You, Yuan, Zeng, Zhou   +129 more
core   +2 more sources

High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties

ACS Central Science, 2016
We report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX3 (MA = CH3NH3+, X = Br– or I–) afford us the rare opportunity of understanding how compression modulates their structures and ...
A. Jaffe, Yu Lin, C. Beavers, J. Voss, W. Mao, H. Karunadasa   +5 more
semanticscholar   +1 more source

Crystal structures of two alanylpiperidine analogues

Acta Crystallographica Section E: Crystallographic Communications, 2021
The structure of ethyl 1-[N-(4-methylphenyl)-N-(methylsulfonyl)alanyl]piperidine-4-carboxylate, C19H28N2O5S, I, a compound of interest as activator of Ubiquitin C-terminal Hydrolase-L1 (UCH-L1), was determined by single-crystal X-ray diffraction (SCXRD ...
Kalina Mambourg, Nikolay Tumanov, Gilles Henon, Steve Lanners, Javier Garcia-Ladona, Johan Wouters   +5 more
doaj   +1 more source

Crystal Structures of New Ivermectin Pseudopolymorphs

Crystals, 2021
New pseudopolymorphs of ivermectin (IVM), a potential anti-COVID-19 drug, were prepared. The crystal structure for three pseudopolymorphic crystalline forms of IVM has been determined using single-crystal X-ray crystallographic analysis.
Kirill Shubin, Agris Bērziņš, Sergey Belyakov   +2 more
doaj   +1 more source

Self collimation of ultrasound in a 3D sonic crystal

, 2009
We present the experimental demonstration of self-collimation (subdiffractive propagation) of an ultrasonic beam inside a three-dimensional sonic crystal.
Espinosa, V., Perez-Arjona, I., Sanchez-Morcillo, V., Soliveres, E., Staliunas, K.   +4 more
core   +1 more source

Single-crystal x-ray diffraction structures of covalent organic frameworks

Science, 2018
Covalent organic frameworks writ large Covalent organic framework (COF) materials have been difficult to characterize structurally and to exploit because they tend to form powders or amorphous materials. Ma et al.
Tianqiong Ma, E. Kapustin, Shawn X. Yin, Lin Liang, Zhenqi Zhou, Jing Niu, Lihua Li, Yingying Wang, Jie Su, Jian Li, Xiaoge Wang, W. Wang, Wen Wang, Junliang Sun, O. Yaghi   +14 more
semanticscholar   +1 more source

Crystal structures of human procathepsin H. [PDF]

PLoS ONE, 2018
Cathepsin H is a member of the papain superfamily of lysosomal cysteine proteases. It is the only known aminopeptidase in the family and is reported to be involved in cancer and other major diseases.
Yue Hao, Whitney Purtha, Christa Cortesio, Huan Rui, Yan Gu, Hao Chen, E Allen Sickmier, Paolo Manzanillo, Xin Huang   +8 more
doaj   +1 more source

Evolution of crystal structures in GeTe during phase transition

Scientific Reports, 2017
We investigated changes in the crystal structure of GeTe during its phase transition. Using density functional theory (DFT) calculations, four possible crystal structures were identified: R3m, P1, Cm, and Fm3m.
Kwangsik Jeong, Seungjong Park, Dambi Park, Min Ahn, Jeonghwa Han, Wonjun Yang, Hong-Sik Jeong, Mann-Ho Cho   +7 more
doaj   +1 more source

Crystal Structure Representations for Machine Learning Models of Formation Energies [PDF]

, 2015
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids.
Armiento, Rickard, Faber, Felix, Lindmaa, Alexander, von Lilienfeld, O. Anatole   +3 more
core   +2 more sources