Politicizing science funding undermines public trust in science, academic freedom, and the unbiased generation of knowledge

Autor: Igor R. Efimov, Jeffrey S. Flier, Robert P. George, Anna I. Krylov, Luana S. Maroja, Julia Schaletzky, Jay Tanzman, Abigail Thompson

Publikováno v: Frontiers in Research Metrics and Analytics, Vol 9 (2024)

This commentary documents how federal funding agencies are changing the criteria by which they distribute taxpayer money intended for scientific research. Increasingly, STEMM (Science, Technology, Engineering, Mathematics, and Medicine) funding agenc

Externí odkaz: https://doaj.org/article/17efd2f9cce843a3b77c9e2de70ff551

The Middle Science: Traversing Scale In Complex Many-Body Systems

Autor: Aurora E. Clark, Henry Adams, Rigoberto Hernandez, Anna I. Krylov, Anders M. N. Niklasson, Sapna Sarupria, Yusu Wang, Stefan M. Wild, Qian Yang

Publikováno v: ACS Central Science, Vol 7, Iss 8, Pp 1271-1287 (2021)

Externí odkaz: https://doaj.org/article/ca4f02f938444dccba3679c41d541ca3

Influence of Transition Metal Electron Configuration on the Structure of Metal–EDTA Complexes

Autor: Madison M. Foreman, Maristella Alessio, Anna I. Krylov, J. Mathias Weber

Publikováno v: The Journal of Physical Chemistry A. 127:2258-2264

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c676418126816e38641e99809371bf22
https://doi.org/10.1021/acs.jpca.2c07996

Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion

Autor: Beverly Ru, C. Annie Hart, Richard Mabbs, Samer Gozem, Anna I. Krylov, Andrei Sanov

Publikováno v: Physical Chemistry Chemical Physics. 24:23367-23381

Photoelectron angular distributions (PADs) in SO- photodetachment using linearly polarized 355 nm (3.49 eV), 532 nm (2.33 eV), and 611 nm (2.03 eV) light were investigated via photoelectron imaging spectroscopy. The measurements at 532 and 611 nm acc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cb47e1d2109a32cab7ad0bd7a32f708
https://doi.org/10.1039/d2cp03337b

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Autor: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang

Publikováno v: Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B