Spectroscopy in Complex Environments from QM-MM Simulations

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The applications of multiscale quantum-classical (QM-MM) approaches have shown an extraordinary expansion and diversification in the last couple of decades. A great proportion of these efforts have been devoted to interpreting and reproducing spectroscopic experiments in a variety of complex environ...

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Autor principal: Morzan, U.N
Otros Autores: Alonso De Armiño, D.J, Foglia, N.O, Ramírez, F., González Lebrero, M.C, Scherlis, D.A, Estrin, D.A
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: American Chemical Society 2018
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Morzan, U.N. 
245 1 0 |a Spectroscopy in Complex Environments from QM-MM Simulations 
260 |b American Chemical Society  |c 2018 
270 1 0 |m Scherlis, D.A.; Departamento de Química Inorgánica, Analítica y Química Física, INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II C1428EHA, Argentina; email: damian@qi.fcen.uba.ar 
506 |2 openaire  |e Política editorial 
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520 3 |a The applications of multiscale quantum-classical (QM-MM) approaches have shown an extraordinary expansion and diversification in the last couple of decades. A great proportion of these efforts have been devoted to interpreting and reproducing spectroscopic experiments in a variety of complex environments such as solutions, interfaces, and biological systems. Today, QM-MM-based computational spectroscopy methods constitute accomplished tools with refined predictive power. The present review summarizes the advances that have been made in QM-MM approaches to UV-visible, Raman, IR, NMR, electron paramagnetic resonance, and Mössbauer spectroscopies, providing in every case an introductory discussion of the corresponding methodological background. A representative number of applications are presented to illustrate the historical evolution and the state of the art of this field, highlighting the advantages and limitations of the available methodologies. Finally, we present our view of the perspectives and open challenges in the field. © 2018 American Chemical Society.  |l eng 
536 |a Detalles de la financiación: Universidad de Buenos Aires 
536 |a Detalles de la financiación: National Council for Scientific Research 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas 
536 |a Detalles de la financiación: Universidad de Buenos Aires, UBACYT 20020130100097BA 
536 |a Detalles de la financiación: PICT 2015-0672, PICT 2015-2761, PICT 2014-1022 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, 11220150100303CO 
536 |a Detalles de la financiación: Mariano C. Gonzaĺ ez Lebrero received his degree in Chemistry in 2001 from the School of Sciences of the University of Buenos Aires and a doctoral degree from the same university in 2006. He is currently a Professor in the Inorganic, Analytical and Physical Chemistry Department of the School of Sciences of the University of Buenos Aires and a researcher at the Institute of Physical Chemistry of Materials, Environment and Energy (INQUIMAE) of the National Research Council of Argentina (CONICET). He is the leader of the LIO Project, a DFT and RT-TDDFT code for highly efficient QM− MM simulations using GPUs. 
536 |a Detalles de la financiación: This research was supported by grants from the Universidad de Buenos Aires (UBACYT 20020130100097BA) and Agencia Nacional de Promocioń Cientifí ca y Tecnologicá (PICT 2015-0672, PICT 2014-1022, and PICT 2015-2761) and CONICET Grant 11220150100303CO. N.O.F., U.N.M., and F.R. gratefully acknowledge CONICET for doctoral fellowships. We acknowledge Amendra Fernando and Leila Morzan for their artistic contributions. 
593 |a Departamento de Química Inorgánica, Analítica y Química Física, INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II C1428EHA, Buenos Aires, Argentina 
690 1 0 |a BIOLOGY 
690 1 0 |a NUCLEAR MAGNETIC RESONANCE 
690 1 0 |a SPECTROSCOPIC ANALYSIS 
690 1 0 |a COMPLEX ENVIRONMENTS 
690 1 0 |a COMPUTATIONAL SPECTROSCOPY 
690 1 0 |a HISTORICAL EVOLUTIONS 
690 1 0 |a MULTI-SCALE 
690 1 0 |a PREDICTIVE POWER 
690 1 0 |a QUANTUM-CLASSICAL 
690 1 0 |a SSBAUER SPECTROSCOPIES 
690 1 0 |a STATE OF THE ART 
690 1 0 |a PARAMAGNETIC RESONANCE 
700 1 |a Alonso De Armiño, D.J. 
700 1 |a Foglia, N.O. 
700 1 |a Ramírez, F. 
700 1 |a González Lebrero, M.C. 
700 1 |a Scherlis, D.A. 
700 1 |a Estrin, D.A. 
773 0 |d American Chemical Society, 2018  |g v. 118  |h pp. 4071-4113  |k n. 7  |p Chem. Rev.  |x 00092665  |w (AR-BaUEN)CENRE-7  |t Chemical Reviews 
856 4 1 |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-85045202559&doi=10.1021%2facs.chemrev.8b00026&partnerID=40&md5=4fdc9e451a30c5779d824a90710288f3  |y Registro en Scopus 
856 4 0 |u https://doi.org/10.1021/acs.chemrev.8b00026  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00092665_v118_n7_p4071_Morzan  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092665_v118_n7_p4071_Morzan  |y Registro en la Biblioteca Digital 
961 |a paper_00092665_v118_n7_p4071_Morzan  |b paper  |c PE 
962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 
999 |c 77962 

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