Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Nicholas P. Brawand"'
Autor:
Daniel M. Kroupa, Márton Vörös, Nicholas P. Brawand, Brett W. McNichols, Elisa M. Miller, Jing Gu, Arthur J. Nozik, Alan Sellinger, Giulia Galli, Matthew C. Beard
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-8 (2017)
The band edge positions of semiconductors decide their optoelectronic properties. Here, the authors establish a simple ligand exchange strategy to tune the band edge positions of colloidal PbS semiconductor quantum dots, revealing clear relationships
Externí odkaz:
https://doaj.org/article/69a594b363874ebfa7b52ecb4c35dd4b
Publikováno v:
Physical Review X, Vol 6, Iss 4, p 041002 (2016)
The accurate prediction of electronic and optical properties of molecules and solids is a persistent challenge for methods based on density functional theory. We propose a generalization of dielectric-dependent hybrid functionals to finite systems wh
Externí odkaz:
https://doaj.org/article/84c31f448cfc4acaae8a6d427dcf3649
Autor:
Kay M Stanney, JoAnn Archer, Anna Skinner, Charis Horner, Claire Hughes, Nicholas P Brawand, Eric Martin, Stacey Sanchez, Larry Moralez, Cali M Fidopiastis, Ray S Perez
Publikováno v:
The Journal of Defense Modeling and Simulation: Applications, Methodology, Technology. 19:195-218
While virtual, augmented, and mixed reality technologies are being used for military medical training and beyond, these component technologies are oftentimes utilized in isolation. eXtended Reality (XR) combines these immersive form factors to suppor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3bcabe9fcf2afa3b66bbbc27fb697631
https://doi.org/10.1177/15485129211064809
https://doi.org/10.1177/15485129211064809
Publikováno v:
Journal of Chemical Theory and Computation. 13:3318-3325
We analyze the performance of the recently proposed screened exchange constant functional (SX) (Brawand et al. Phys. Rev. X 2016, 6, 041002) on the GW100 test set, and we discuss results obtained at different levels of self-consistency. The SX functi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8edb76054c2527fa3f6be2c2a0ecc48d
https://doi.org/10.1021/acs.jctc.7b00368
https://doi.org/10.1021/acs.jctc.7b00368
Publikováno v:
Chemistry of Materials. 29:1255-1262
Defects at the surface of semiconductor quantum dots (QDs) give rise to electronic states within the gap, which are detrimental to charge transport properties of QD devices. We investigated charge transport in silicon quantum dots with deep and shall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84e62a58236b0e3d1013d66637c233e4
https://doi.org/10.1021/acs.chemmater.6b04631
https://doi.org/10.1021/acs.chemmater.6b04631
Autor:
Giulia Galli, Alan Sellinger, Noah D. Bronstein, Nicholas P. Brawand, Haipeng Lu, Arthur J. Nozik, Márton Vörös, Marissa S. Martinez, Daniel M. Kroupa, Matthew C. Beard
Publikováno v:
ACS nano. 13(4)
We present a combined experimental and theoretical study of ligand-ligand cooperativity during X-type carboxylate-to-carboxylate ligand exchange reactions on PbS quantum dot surfaces. We find that the ligand dipole moment (varied through changing the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df08e0c2679d9dfc2e4f88e64ae2d31a
https://pubmed.ncbi.nlm.nih.gov/30855942
https://pubmed.ncbi.nlm.nih.gov/30855942
Publikováno v:
Chemistry of Materials. 29:2485-2493
Lead chalcogenide (PbX) nanoparticles are promising materials for solar energy conversion. However, the presence of trap states in their electronic gap limits their usability, and developing a universal strategy to remove trap states is a persistent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::265bc7359bab576a2b60d9ba8a85734b
https://doi.org/10.1021/acs.chemmater.6b04126
https://doi.org/10.1021/acs.chemmater.6b04126
Autor:
Giulia Galli, Brett W. McNichols, Arthur J. Nozik, Chloe V. Castaneda, Matthew C. Beard, Noah D. Bronstein, Daniel M. Kroupa, Nicholas P. Brawand, Márton Vörös, Alan Sellinger
Publikováno v:
The journal of physical chemistry letters. 9(12)
We studied the optical absorption enhancement in colloidal suspensions of PbS quantum dots (QD) upon ligand exchange from oleate to a series of cinnamate ligands. By combining experiments and ab initio simulations, we elucidate physical parameters th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c38d68e2fea3ff923b10ad5719ab306
https://pubmed.ncbi.nlm.nih.gov/29857647
https://pubmed.ncbi.nlm.nih.gov/29857647
Publikováno v:
Nanoscale. 7:3737-3744
Exponential blinking statistics was reported in oxidized Si nanoparticles and the switching mechanism was attributed to the activation and deactivation of unidentified nonradiative recombination centers. Using ab initio calculations we predicted that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3e574b9e630ca16fdcc54595319dcaa
https://doi.org/10.1039/c4nr06376g
https://doi.org/10.1039/c4nr06376g
Publikováno v:
Journal of chemical theory and computation. 13(6)
The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an implementation of constrained density functional theory (CDFT) for the calculation of param
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86c2d5dad4dfa8a27c096678f62cd90b
https://pubmed.ncbi.nlm.nih.gov/28426221
https://pubmed.ncbi.nlm.nih.gov/28426221