Výsledky vyhledávání

Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules

Autor: Asbjörn M. Burow, Matthew P Tang, Filipp Furche, Brian Nguyen, Matthew M. Agee, Guo P. Chen

Publikováno v: Journal of Chemical Theory and Computation. 16:2258-2273

Prompted by recent reports of large errors in noncovalent interaction (NI) energies obtained from many-body perturbation theory (MBPT), we compare the performance of second-order Møller–Plesset MBPT (MP2), spin-scaled MP2, dispersion-corrected sem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::092c64ad8bc1c48801bc2e4b553cedbe
https://doi.org/10.1021/acs.jctc.9b01176

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A comprehensive re-assessment of the association between vitamin D and cancer susceptibility using Mendelian randomization

Autor: Upekha E Liyanage, Amanda B. Spurdle, K. E. Huber, Anna H. Wu, J. Fah Sathirapongsasuti, Douglas A. Corley, C. Tian, Anne Böhmer, David A. Hinds, A. Auton, Xikun Han, Matt Buas, M. Agee, Rebecca C. Fitzgerald, Puya Gharahkhani, Yvonne Romero, S. L. Elson, Ines Gockel, Johannes Schumacher, Leslie Bernstein, Nigel C. Bird, Thomas L. Vaughan, E. S. Noblin, P. Fontanillas, Laura J. Hardie, Brian J. Reid, V. Vacic, M. H. McIntyre, Jiyuan An, Andrew Berchuck, Claire Palles, Weimin Ye, K. Bryc, S. J. Pitts, Jue-Sheng Ong, Geoffrey Liu, R. K. Bell, Rachel E. Neale, Marilie D. Gammon, J. L. Mountain, C. A. M. Northover, Catherine M. Olsen, C. H. Wilson, Janusz Jankowski, Matthew Law, A. Kleinman, Suzanne C. Dixon-Suen, J. Y. Tung, Aaron P. Thrift, Wong-Ho Chow, Paul Pharoah, Jean-Cluade Dusingize, Suyash Shringarpure, Mark M. Iles, Wei Zheng, N. A. Furlotte, Penelope M. Webb, B. Alipanahi, O. V. Sazonova, Stuart MacGregor, David Whiteman, J. F. Shelton, Harvey A. Risch, N. K. Litterman, Tracy A. O'Mara, Nicholas J. Shaheen

Publikováno v: Nature Communications
Nature Communications, Vol 12, Iss 1, Pp 1-10 (2021)

Previous Mendelian randomization (MR) studies on 25-hydroxyvitamin D (25(OH)D) and cancer have typically adopted a handful of variants and found no relationship between 25(OH)D and cancer; however, issues of horizontal pleiotropy cannot be reliably a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf9bc87b026a463b5cb1c5ed0f8e4f2e
https://pubmed.ncbi.nlm.nih.gov/33431812

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Overlapping genetic architecture between Parkinson disease and melanoma

Autor: Dube, Umber Ibanez, Laura Budde, John P. Benitez, Bruno A. and Davis, Albert A. Harari, Oscar Iles, Mark M. Law, Matthew H. Brown, Kevin M. Agee, Michelle Alipanahi, Babak and Auton, Adam Bell, Robert K. Bryc, Katarzyna Elson, Sarah L. Fontanillas, Pierre Furlotte, Nicholas A. Hinds, David A. and Huber, Karen E. Kleinman, Aaron Litterman, Nadia K. and McCreight, Jennifer C. McIntyre, Matthew H. Mountain, Joanna L. and Noblin, Elizabeth S. Northover, Carrie A. M. Pitts, Steven J. Sathirapongsasuti, J. Fah Sazonova, Olga V. Shelton, Janie F. Shringarpure, Suyash Tian, Chao Tung, Joyce Y. and Vacic, Vladimir Wilson, Catherine H. Law, M. H. Law, M. H. and Bishop, D. T. Lee, J. E. Brossard, M. Martin, N. G. and Moses, E. K. Song, F. Barrett, J. H. Kumar, R. Easton, D. F. Pharoah, P. D. Swerdlow, A. J. Kypreou, K. P. and Taylor, J. C. Harland, M. Randerson-Moor, J. Akslen, L. A. and Andresen, P. A. Avril, M. F. Azizi, E. Scarra, G. B. and Brown, K. M. Debniak, T. Duffy, D. L. Elder, D. E. Fang, S. Friedman, E. Galan, P. Ghiorzo, P. Gillanders, E. M. and Goldstein, A. M. Gruis, N. A. Hansson, J. Helsing, P. and Hocevar, M. Hoiom, V. Ingvar, C. Kanetsky, P. A. and Chen, W. V. Landi, M. T. Lang, J. Lathrop, G. M. and Lubinski, J. Mackie, R. M. Mann, G. J. Molven, A. and Montgomery, G. W. Novakovic, S. Olsson, H. Puig, S. and Puig-Butille, J. A. Wu, W. Qureshi, A. A. Radford-Smith, G. L. Van der Stoep, N. Van Doorn, R. Whiteman, D. C. and Craig, J. E. Schadendorf, E. Simms, L. A. Burdon, K. P. and Nyholt, D. R. Pooley, K. A. Orr, N. Stratigos, A. J. and Cust, A. E. Ward, S. V. Hayward, N. K. Han, J. Schulze, H. J. Dunning, A. M. Bishop, J. A. Demenais, F. Amos, C. I. MacGregor, S. Iles, M. M. Cruchaga, Carlos 23andMe Research Team Melanoma Meta Analysis Consortium

Epidemiologic studies have reported inconsistent results regarding an association between Parkinson disease (PD) and cutaneous melanoma (melanoma). Identifying shared genetic architecture between these diseases can support epidemiologic findings and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2127::1905f5887039213174d4ef010ad945b1
https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3189403

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Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies

Autor: Filipp Furche, Matthew M. Agee, Guo P. Chen

Publikováno v: Chen, GP; Agee, MM; & Furche, F. (2018). Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies.. Journal of chemical theory and computation, 14(11), 5701-5714. doi: 10.1021/acs.jctc.8b00777. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/5r47j5w3

It has been suspected since the early days of the random-phase approximation (RPA) that corrections to RPA correlation energies result mostly from short-range correlation effects and are thus amenable to perturbation theory. Here we test this hypothe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84dab0c7fc30d7a94c24bbaef9e5507e
https://doi.org/10.1021/acs.jctc.8b00777

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An Initial Laboratory Prototype Experiment for Sequestration of Atmospheric CO2

Autor: Ernest M. Agee, Andrea Orton

Publikováno v: Journal of Applied Meteorology and Climatology. 55:1763-1770

An initial phase of laboratory investigation has been completed in pursuit of a global-scale methodology for reduction of CO2 in ambient air through direct air capture (DAC). The methodology presented previously by Agee, Orton, and Rogers provides th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::113da1470f25c3b6d4614ad73ac976e0
https://doi.org/10.1175/jamc-d-16-0135.1

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Water Structure and Dynamics in Homochiral [Zn(l-L)(X)] Metal–Organic Frameworks

Autor: Matthew M. Agee, Zachary L. Terranova, Francesco Paesani

Publikováno v: The Journal of Physical Chemistry C. 119:18239-18247

The structural, thermodynamic, and dynamical properties of water adsorbed in two homochiral metal–organic frameworks (MOFs) with general formula [Zn(l-L)(X)], X = Cl and Br, and L = 3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid, are investigate

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0aa72d961992b83d2f0e5dd0cf16ded6
https://doi.org/10.1021/acs.jpcc.5b04242

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Diels–Alder Reaction Using a Solar Irradiation Heat Source Designed for Undergraduate Organic Chemistry Laboratories

Autor: Mattie Monroe, Jordan Jones, Brian M. Agee, Samuel Starkey, Ashley Barnes, Daniel J. Swartling, Shikha Amin, Taylor Pinto, David J. Crouse, Courtney Buckner, Leon Nurmomade

Publikováno v: Journal of Chemical Education. 92:767-770

Recently proposed solar reflectors developed from satellite dishes have the ability to be incorporated into student laboratory procedures to eliminate electricity use while demonstrating green chemistry techniques at the same time. There have been re

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f23cfa3431f0edc270a212d59b286253
https://doi.org/10.1021/ed500850c

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Wolff–Kishner reduction reactions using a solar irradiation heat source and a green solvent system

Autor: Gene Mullins, Daniel J. Swartling, Joseph J. Biernacki, Brian M. Agee

Publikováno v: Green Chemistry Letters and Reviews. 7:383-392

Due to the recognition of the irreversible damage done to the environment through man-made materials, scientists have attempted to transform synthetic procedures into environmentally favorable procedures. Since fossil fuels are used for electrical en

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::80851960ddb6abbdbe7041a106eb7287
https://doi.org/10.1080/17518253.2014.966866

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Friedel–Crafts Acylation Using Solar Irradiation

Autor: Daniel J. Swartling, Gene Mullins, Brian M. Agee

Publikováno v: ACS Sustainable Chemistry & Engineering. 1:1580-1583

In recent decades, scientists have attempted to make more environmentally friendly chemical synthesis procedures. One area of environmental concern is the amount of electricity required to complete an experiment. An effective means for minimizing the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9e1755f64a2d9448fb118679e3cf37b7
https://doi.org/10.1021/sc4002802

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