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Nonorthogonal Active Space Decomposition of Wave Functions with Multiple Correlation Mechanisms

Autor: Emily M. Kempfer-Robertson, Andrew D. Mahler, Meagan N. Haase, Piper Roe, Lee M. Thompson

Publikováno v: The Journal of Physical Chemistry Letters. 13:12041-12048

The nonorthogonal active space decomposition (NO-ASD) methodology is proposed for describing systems containing multiple correlation mechanisms. NO-ASD partitions the wave function by a correlation mechanism, such that the interactions between differ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8191a6208b2e3b75651eed04026406ac
https://doi.org/10.1021/acs.jpclett.2c03349

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Global Elucidation of Self-Consistent Field Solution Space Using Basin Hopping

Autor: Andrew D. Mahler, Emily Michelle Kempfer-Robertson, Xinju Dong, Lee M. Thompson

Publikováno v: Journal of Chemical Theory and Computation. 16:5635-5644

Reliable global elucidation of (subsets of) self-consistent field solutions is required for continued development and application of computational approaches that utilize these solutions as reference wavefunctions. We report the derivation and implem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c01a413ef3e59c49166d8d198eb6013f
https://doi.org/10.1021/acs.jctc.0c00488

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Akademický článek

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Integrative Genomics Analysis Identifies ACVR1B as a Candidate Causal Gene of Emphysema Distribution

Autor: Adel Boueiz, Betty Pham, Robert Chase, Andrew Lamb, Sool Lee, Zun Zar Chi Naing, Michael H. Cho, Margaret M. Parker, Phuwanat Sakornsakolpat, Craig P. Hersh, James D. Crapo, Andrew B. Stergachis, Ruth Tal-Singer, Dawn L. DeMeo, Edwin K. Silverman, Xiaobo Zhou, Peter J. Castaldi, Barry J. Make, Elizabeth A. Regan, Terri Beaty, Ferdouse Begum, Michael Cho, Marilyn G. Foreman, Eitan Halper-Stromberg, Lystra P. Hayden, Jacqueline Hetmanski, Brian D. Hobbs, John E. Hokanson, Nan Laird, Christoph Lange, Sharon M. Lutz, Merry-Lynn McDonald, Dandi Qiao, Emily S. Wan, Sungho Won, Dmitry Prokopenko, Mustafa Al Qaisi, Harvey O. Coxson, Teresa Gray, MeiLan K. Han, Eric A. Hoffman, Stephen Humphries, Francine L. Jacobson, Philip F. Judy, Ella A. Kazerooni, Alex Kluiber, David A. Lynch, John D. Newell, James C. Ross, Raul San Jose Estepar, Joyce Schroeder, Jered Sieren, Douglas Stinson, Berend C. Stoel, Juerg Tschirren, Edwin Van Beek, Bram van Ginneken, Eva van Rikxoort, George Washko, Carla G. Wilson, Robert Jensen, Douglas Everett, Jim Crooks, Camille Moore, Matt Strand, John Hughes, Gregory Kinney, Katherine Pratte, Kendra A. Young, Surya Bhatt, Jessica Bon, Barry Make, Carlos Martinez, Susan Murray, Elizabeth Regan, Xavier Soler, Russell P. Bowler, Katerina Kechris, Farnoush Banaei-Kashani, Y. Ivanov, K. Kostov, J. Bourbeau, M. Fitzgerald, P. Hernandez, K. Killian, R. Levy, F. Maltais, D. O’Donnell, J. Krepelka, J. Vestbo, E. Wouters, D. Quinn, P. Bakke, M. Kosnik, A. Agusti, J. Sauleda, Y. Feschenko, V. Gavrisyuk, L. Yashina, N. Monogarova, P. Calverley, D. Lomas, W. MacNee, D. Singh, J. Wedzicha, A. Anzueto, S. Braman, R. Casaburi, B. Celli, G. Giessel, M. Gotfried, G. Greenwald, Rancho Mirage, N. Hanania, D. Mahler, B. Make, S. Rennard, C. Rochester, P. Scanlon, D. Schuller, F. Sciurba, A. Sharafkhaneh, T. Siler, E. Silverman, A. Wanner, R. Wise, R. ZuWallack, H. Coxson, C. Crim, L. Edwards, R. Tal-Singer, J. Yates, B. Miller, Per Bakke, Amund Gulsvik

Publikováno v: American Journal of Respiratory Cell and Molecular Biology
American Journal of Respiratory Cell and Molecular Biology, 60(4), 388-398. American Thoracic Society

Genome-wide association studies (GWAS) have identified multiple associations with emphysema apicobasal distribution (EABD), but the biological functions of these variants are unknown. To characterize the functions of EABD-associated variants, we inte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cac792debcc53f06a73a07f6861730e4
https://doi.org/10.1165/rcmb.2018-0110oc

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Orbital optimization in nonorthogonal multiconfigurational self-consistent field applied to the study of conical intersections and avoided crossings

Autor: Lee M. Thompson, Andrew D. Mahler

Publikováno v: The Journal of chemical physics. 154(24)

Nonorthogonal approaches to electronic structure methods have recently received renewed attention, with the hope that new forms of nonorthogonal wavefunction Ansatze may circumvent the computational bottleneck of orthogonal-based methods. The basis i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7efd6c646553fe51472ee41534503aa
https://pubmed.ncbi.nlm.nih.gov/34241370

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Akademický článek

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From Fringe To Core: Contemplating Surfing's Potential Contribution To Sustainable Tourism Development In South Africa

Autor: Jacques D. Mahler-Coetzee

Publikováno v: Tourism in Marine Environments. 12:221-238

Surfing has undergone a shift from a 20th century fringe activity to a core mainstream pursuit in the new millennium. This is evident from the contrast between surfing's sociohistorical peripheral location with a) the now global scope of the practice

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b19f41f3dd601485840852330b3b91bd
https://doi.org/10.3727/154427317x15062902755932

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