Spectroscopy in Complex Environments from QM-MM Simulations

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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Publicado:	2018
Materias:	Biology Nuclear magnetic resonance Spectroscopic analysis Complex environments Computational spectroscopy Historical evolutions Multi-scale Predictive power Quantum-classical Ssbauer spectroscopies State of the art Paramagnetic resonance
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092665_v118_n7_p4071_Morzan http://hdl.handle.net/20.500.12110/paper_00092665_v118_n7_p4071_Morzan
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00092665_v118_n7_p4071_Morzan
record_format	dspace
spelling	paper:paper_00092665_v118_n7_p4071_Morzan2025-07-30T17:16:53Z Spectroscopy in Complex Environments from QM-MM Simulations Biology Nuclear magnetic resonance Spectroscopic analysis Complex environments Computational spectroscopy Historical evolutions Multi-scale Predictive power Quantum-classical Ssbauer spectroscopies State of the art Paramagnetic resonance 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. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092665_v118_n7_p4071_Morzan http://hdl.handle.net/20.500.12110/paper_00092665_v118_n7_p4071_Morzan
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Biology Nuclear magnetic resonance Spectroscopic analysis Complex environments Computational spectroscopy Historical evolutions Multi-scale Predictive power Quantum-classical Ssbauer spectroscopies State of the art Paramagnetic resonance
spellingShingle	Biology Nuclear magnetic resonance Spectroscopic analysis Complex environments Computational spectroscopy Historical evolutions Multi-scale Predictive power Quantum-classical Ssbauer spectroscopies State of the art Paramagnetic resonance Spectroscopy in Complex Environments from QM-MM Simulations
topic_facet	Biology Nuclear magnetic resonance Spectroscopic analysis Complex environments Computational spectroscopy Historical evolutions Multi-scale Predictive power Quantum-classical Ssbauer spectroscopies State of the art Paramagnetic resonance
description	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.
title	Spectroscopy in Complex Environments from QM-MM Simulations
title_short	Spectroscopy in Complex Environments from QM-MM Simulations
title_full	Spectroscopy in Complex Environments from QM-MM Simulations
title_fullStr	Spectroscopy in Complex Environments from QM-MM Simulations
title_full_unstemmed	Spectroscopy in Complex Environments from QM-MM Simulations
title_sort	spectroscopy in complex environments from qm-mm simulations
publishDate	2018
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092665_v118_n7_p4071_Morzan http://hdl.handle.net/20.500.12110/paper_00092665_v118_n7_p4071_Morzan
_version_	1840324020938997760

Spectroscopy in Complex Environments from QM-MM Simulations

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