{"title":"Adsorption studies of air pollutants on α-SbP with density functional theory","authors":"Dong Li, Xiaolei Li, Junkai Wang, Tengfe Wang, Yanke Wen","doi":"10.1007/s00214-023-03033-5","DOIUrl":"https://doi.org/10.1007/s00214-023-03033-5","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136352738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-09DOI: 10.1007/s00214-023-03052-2
Nabila Benabila, Hafida Merouani, Nadjia Latelli, Abd Alghani May, Christophe Morell, Lynda Merzoud, Henry Chermette
{"title":"DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine","authors":"Nabila Benabila, Hafida Merouani, Nadjia Latelli, Abd Alghani May, Christophe Morell, Lynda Merzoud, Henry Chermette","doi":"10.1007/s00214-023-03052-2","DOIUrl":"https://doi.org/10.1007/s00214-023-03052-2","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135141527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abstract We investigate the vibronic dynamics of a modified version of the p-coumaric acid using real-time time-dependent density-functional theory coupled with the Ehrenfest scheme in the adiabatic local density approximation. Due to the issues of this functional to yield a reliable starting point for the evolution of the electron-nuclear system triggered by a pulse, we start off the simulations constraining the electronic occupation of the molecule in two excited states corresponding to a bright, delocalized transition, and a dark, charge-transfer-like excitation. By monitoring the kinetic energy spectral density, we analyze the nature of the nuclear motion over a time window of 300 fs. Anharmonic effects appear at low frequencies, below 500 cm $$^{-1}$$ -1 , and are particularly pronounced in the charge-transfer excitation. In this case, after about 200 fs, the molecular backbone becomes largely distorted and the initially constrained occupations evolve toward a different electronic configuration. On the other hand, the dynamics initialized from the delocalized bright excitation are electronically and structurally stable, and the resulting nuclear motion is markedly harmonic. Our results provide indications to decipher the vibronic dynamics of this chromophore and related systems in view of more elaborated simulations embedding the molecules in a realistic environment.
{"title":"Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid","authors":"Michele Guerrini, Jannis Krumland, Caterina Cocchi","doi":"10.1007/s00214-023-03036-2","DOIUrl":"https://doi.org/10.1007/s00214-023-03036-2","url":null,"abstract":"Abstract We investigate the vibronic dynamics of a modified version of the p-coumaric acid using real-time time-dependent density-functional theory coupled with the Ehrenfest scheme in the adiabatic local density approximation. Due to the issues of this functional to yield a reliable starting point for the evolution of the electron-nuclear system triggered by a pulse, we start off the simulations constraining the electronic occupation of the molecule in two excited states corresponding to a bright, delocalized transition, and a dark, charge-transfer-like excitation. By monitoring the kinetic energy spectral density, we analyze the nature of the nuclear motion over a time window of 300 fs. Anharmonic effects appear at low frequencies, below 500 cm $$^{-1}$$ <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"> <mml:msup> <mml:mrow /> <mml:mrow> <mml:mo>-</mml:mo> <mml:mn>1</mml:mn> </mml:mrow> </mml:msup> </mml:math> , and are particularly pronounced in the charge-transfer excitation. In this case, after about 200 fs, the molecular backbone becomes largely distorted and the initially constrained occupations evolve toward a different electronic configuration. On the other hand, the dynamics initialized from the delocalized bright excitation are electronically and structurally stable, and the resulting nuclear motion is markedly harmonic. Our results provide indications to decipher the vibronic dynamics of this chromophore and related systems in view of more elaborated simulations embedding the molecules in a realistic environment.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135304406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-04DOI: 10.1007/s00214-023-03054-0
Zhengyi Zhang, Hua Fang
{"title":"Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight","authors":"Zhengyi Zhang, Hua Fang","doi":"10.1007/s00214-023-03054-0","DOIUrl":"https://doi.org/10.1007/s00214-023-03054-0","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135591548","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-03DOI: 10.1007/s00214-023-03035-3
Francesco Montorsi, Daniel Aranda, Marco Garavelli, Fabrizio Santoro, Francesco Segatta
Abstract Quantum dynamics is the natural framework in which accurate simulation of spectroscopy of nonadiabatically coupled molecular systems can be obtained. Even if efficient quantum dynamics approaches have been developed, the number of degrees of freedom that need to be considered in realistic systems is typically too high to explicitly account for all of them. Moreover, in open-quantum systems, a quasi-continuum of low-frequency environment modes need to be included to get a proper description of the spectral bands. Here, we describe an approach to account for a large number of modes, based on their partitioning into two sets: a set of dynamically relevant modes (so-called active modes) that are treated explicitly in quantum dynamics, and a set of modes that are only spectroscopically relevant (so-called spectator modes), treated via analytical line shape functions. Linear and nonlinear spectroscopy for a realistic model system is simulated, providing a clear framework and domain of applicability in which the introduced approach is exact, and assessing the error introduced when such a partitioning is only approximate.
{"title":"Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach","authors":"Francesco Montorsi, Daniel Aranda, Marco Garavelli, Fabrizio Santoro, Francesco Segatta","doi":"10.1007/s00214-023-03035-3","DOIUrl":"https://doi.org/10.1007/s00214-023-03035-3","url":null,"abstract":"Abstract Quantum dynamics is the natural framework in which accurate simulation of spectroscopy of nonadiabatically coupled molecular systems can be obtained. Even if efficient quantum dynamics approaches have been developed, the number of degrees of freedom that need to be considered in realistic systems is typically too high to explicitly account for all of them. Moreover, in open-quantum systems, a quasi-continuum of low-frequency environment modes need to be included to get a proper description of the spectral bands. Here, we describe an approach to account for a large number of modes, based on their partitioning into two sets: a set of dynamically relevant modes (so-called active modes) that are treated explicitly in quantum dynamics, and a set of modes that are only spectroscopically relevant (so-called spectator modes), treated via analytical line shape functions. Linear and nonlinear spectroscopy for a realistic model system is simulated, providing a clear framework and domain of applicability in which the introduced approach is exact, and assessing the error introduced when such a partitioning is only approximate.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135695701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-01DOI: 10.1007/s00214-023-03038-0
Mohammad Sayaheen, Nicolás Otero, Angeles Peña-Gallego
Abstract A DFT study was carried out to explore the properties of two nonplanar π-conjugated systems that share dibenzo[a,e]-cyclooctatetraene (DBCOT) as a fundamental element. These systems were presented as molecules with potential use as tweezers and in optoelectronic applications due to their expected nonlinear optical effects. Structure optimizations, TD-DFT calculations, molecular orbitals and topological analysis were performed for C 36 N 2 H 18 O 4 and C 26 H 18 structures, formed by one and two 1,3,5,7- cyclooctatetraene rings, respectively, with and without the Na cation. This alkali cation was used as a model to investigate the potential of these molecules as tweezers. The results show a V-shaped structure as a minimum in the ground state for both molecules. This angular structure can trap the Na cation very effectively, especially for one of the cases. In addition, the present analysis opens new studies to explore the use of these systems as tweezers of other cations, anions or aromatic molecules that may exhibit π-stacking. The analysis of the molecular orbitals involved in the main electronic transitions allows us to propose that these systems will have interesting optical properties.
{"title":"A computational study of two promising tweezers","authors":"Mohammad Sayaheen, Nicolás Otero, Angeles Peña-Gallego","doi":"10.1007/s00214-023-03038-0","DOIUrl":"https://doi.org/10.1007/s00214-023-03038-0","url":null,"abstract":"Abstract A DFT study was carried out to explore the properties of two nonplanar π-conjugated systems that share dibenzo[a,e]-cyclooctatetraene (DBCOT) as a fundamental element. These systems were presented as molecules with potential use as tweezers and in optoelectronic applications due to their expected nonlinear optical effects. Structure optimizations, TD-DFT calculations, molecular orbitals and topological analysis were performed for C 36 N 2 H 18 O 4 and C 26 H 18 structures, formed by one and two 1,3,5,7- cyclooctatetraene rings, respectively, with and without the Na cation. This alkali cation was used as a model to investigate the potential of these molecules as tweezers. The results show a V-shaped structure as a minimum in the ground state for both molecules. This angular structure can trap the Na cation very effectively, especially for one of the cases. In addition, the present analysis opens new studies to explore the use of these systems as tweezers of other cations, anions or aromatic molecules that may exhibit π-stacking. The analysis of the molecular orbitals involved in the main electronic transitions allows us to propose that these systems will have interesting optical properties.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135407540","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-01DOI: 10.1007/s00214-023-03047-z
Fanwang Meng, Hanwen Zhang, Juan Samuel Collins Ramirez, Paul W. Ayers
{"title":"Something for nothing: improved solvation free energy prediction with $${Delta }$$-learning","authors":"Fanwang Meng, Hanwen Zhang, Juan Samuel Collins Ramirez, Paul W. Ayers","doi":"10.1007/s00214-023-03047-z","DOIUrl":"https://doi.org/10.1007/s00214-023-03047-z","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135405436","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-09-29DOI: 10.1007/s00214-023-03040-6
Frédéric Guégan, Yanis Abid-Charef, Guillaume Hoffmann, Henry Chermette, Christophe Morell
{"title":"Finishing (off) the Klopman–Salem model: the importance of density polarization energy","authors":"Frédéric Guégan, Yanis Abid-Charef, Guillaume Hoffmann, Henry Chermette, Christophe Morell","doi":"10.1007/s00214-023-03040-6","DOIUrl":"https://doi.org/10.1007/s00214-023-03040-6","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135193806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-09-28DOI: 10.1007/s00214-023-03051-3
Lei Cheng, Qing Li, Yi-Zhou Xu, Jun-Ze Jian, Gui-Zhang Xu, Min-Mei Huang, Xin-Yu Jiang, Jian-Ping Wang, Ming-Yang Li, Guang-Yan Sun
{"title":"Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells","authors":"Lei Cheng, Qing Li, Yi-Zhou Xu, Jun-Ze Jian, Gui-Zhang Xu, Min-Mei Huang, Xin-Yu Jiang, Jian-Ping Wang, Ming-Yang Li, Guang-Yan Sun","doi":"10.1007/s00214-023-03051-3","DOIUrl":"https://doi.org/10.1007/s00214-023-03051-3","url":null,"abstract":"","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135386956","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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