Articoli con mandati relativi all'accesso pubblico - Jeffrey B. NeatonUlteriori informazioni
Non disponibili pubblicamente: 6
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Excited-state properties of molecular solids from first principles
L Kronik, JB Neaton
Annual review of physical chemistry 67 (1), 587-616, 2016
Mandati: US National Science Foundation, US Department of Energy, European Commission
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Electronically transparent Au–N bonds for molecular junctions
Y Zang, A Pinkard, ZF Liu, JB Neaton, ML Steigerwald, X Roy, ...
Journal of the American Chemical Society 139 (42), 14845-14848, 2017
Mandati: US National Science Foundation, US Department of Energy
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Low-lying electronic excited states of pentacene oligomers: A comparative electronic structure study in the context of singlet fission
PB Coto, S Sharifzadeh, JB Neaton, M Thoss
Journal of Chemical Theory and Computation 11 (1), 147-156, 2015
Mandati: US Department of Energy, German Research Foundation
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Voltage dependence of molecule–electrode coupling in biased molecular junctions
ZF Liu, JB Neaton
The Journal of Physical Chemistry C 121 (39), 21136-21144, 2017
Mandati: US Department of Energy
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An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal–organic frameworks
JH Lee, P Hyldgaard, JB Neaton
The Journal of Chemical Physics 156 (15), 2022
Mandati: US Department of Energy
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Iterative synthesis of edge-bent [3] naphthylene
Z Jin, YC Teo, SJ Teat, Y Xia
Synlett 29 (19), 2547-2551, 2018
Mandati: US Department of Energy, A*Star, Singapore
Disponibili pubblicamente: 195
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Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
TM McDonald, JA Mason, X Kong, ED Bloch, D Gygi, A Dani, V Crocella, ...
Nature 519 (7543), 303-308, 2015
Mandati: US Department of Energy, Research Council of Norway, Governo Italiano
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Synthesis, characterization, and theory of [9]-,[12]-, and [18] cycloparaphenylene: carbon nanohoop structures
R Jasti, J Bhattacharjee, JB Neaton, CR Bertozzi
Journal of the American Chemical Society 130 (52), 17646-17647, 2008
Mandati: Howard Hughes Medical Institute
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
Mandati: US National Science Foundation, US Department of Energy, US Department of …
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Single-molecule diodes with high rectification ratios through environmental control
B Capozzi, J Xia, O Adak, EJ Dell, ZF Liu, JC Taylor, JB Neaton, ...
Nature nanotechnology 10 (6), 522-527, 2015
Mandati: US Department of Energy, Howard Hughes Medical Institute
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Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals
M Bernardi, J Mustafa, JB Neaton, SG Louie
Nature communications 6 (1), 7044, 2015
Mandati: US Department of Energy
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Facet-dependent photovoltaic efficiency variations in single grains of hybrid halide perovskite
SY Leblebici, L Leppert, Y Li, SE Reyes-Lillo, S Wickenburg, E Wong, ...
Nature Energy 1 (8), 1-7, 2016
Mandati: US National Science Foundation, US Department of Energy
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GW100: Benchmarking G0W0 for Molecular Systems
MJ Van Setten, F Caruso, S Sharifzadeh, X Ren, M Scheffler, F Liu, ...
Journal of chemical theory and computation 11 (12), 5665-5687, 2015
Mandati: US Department of Energy, Academy of Finland
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Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
K Mathew, JH Montoya, A Faghaninia, S Dwarakanath, M Aykol, H Tang, ...
Computational Materials Science 139, 140-152, 2017
Mandati: US National Science Foundation, US Department of Energy
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Layered Halide Double Perovskites: Dimensional Reduction of Cs2AgBiBr6
BA Connor, L Leppert, MD Smith, JB Neaton, HI Karunadasa
Journal of the American Chemical Society 140 (15), 5235-5240, 2018
Mandati: US National Science Foundation, US Department of Energy
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Defect-induced band-edge reconstruction of a bismuth-halide double perovskite for visible-light absorption
AH Slavney, L Leppert, D Bartesaghi, A Gold-Parker, MF Toney, ...
Journal of the American Chemical Society 139 (14), 5015-5018, 2017
Mandati: US National Science Foundation, US Department of Energy, Netherlands …
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Cooperative carbon capture and steam regeneration with tetraamine-appended metal–organic frameworks
EJ Kim, RL Siegelman, HZH Jiang, AC Forse, JH Lee, JD Martell, ...
Science 369 (6502), 392-396, 2020
Mandati: US Department of Energy, US National Institutes of Health
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Small-molecule adsorption in open-site metal–organic frameworks: a systematic density functional theory study for rational design
K Lee, JD Howe, LC Lin, B Smit, JB Neaton
Chemistry of Materials 27 (3), 668-678, 2015
Mandati: US Department of Energy
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Non-chemisorbed gold–sulfur binding prevails in self-assembled monolayers
MS Inkpen, ZF Liu, H Li, LM Campos, JB Neaton, L Venkataraman
Nature chemistry 11 (4), 351-358, 2019
Mandati: US National Science Foundation, US Department of Energy, European Commission
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Electron delocalization and charge mobility as a function of reduction in a metal–organic framework
ML Aubrey, BM Wiers, SC Andrews, T Sakurai, SE Reyes-Lillo, ...
Nature materials 17 (7), 625-632, 2018
Mandati: US National Science Foundation, US Department of Energy
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