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Article ; Online: A Perspective on the Simulation of Electronic Circular Dichroism and Circularly Polarized Luminescence Spectra in Chiral Solid Materials.

Caricato, Marco

The journal of physical chemistry. A

2024 Volume 128, Issue 7, Page(s) 1197–1206

Abstract: Chiral materials have shown tremendous potential for many technological applications, such as optoelectronics, sensing, magnetism, information technology, and imaging. Characterization of these materials is mostly based on chiroptical spectroscopies, ... ...

Abstract	Chiral materials have shown tremendous potential for many technological applications, such as optoelectronics, sensing, magnetism, information technology, and imaging. Characterization of these materials is mostly based on chiroptical spectroscopies, such as electronic circular dichroism (ECD) and circularly polarized luminescence (CPL). These experimental measurements would greatly benefit from theoretical simulations for interpretation of the spectra as well as predictions on new materials. While ECD and CPL simulations are well established for molecular systems, they are not for materials. In this Perspective, we describe the theoretical quantities necessary to simulate ECD and CPL spectra in oriented systems. Then, we discuss the approximate strategies currently used to perform these calculations, what computational machinery is already available to develop more general approaches, and some of the open challenges for the simulation of ECD and CPL spectra in solid materials. When methods that are as reliable and computationally efficient as those for molecules are developed, these simulations will provide invaluable insight and guidance for the rational design of optically active materials.
Language	English
Publishing date	2024-01-31
Publishing country	United States
Document type	Journal Article ; Review
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.3c08095
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Origin invariant optical rotation in the length dipole gauge without London atomic orbitals.

Caricato, Marco

The Journal of chemical physics

2020 Volume 153, Issue 15, Page(s) 151101

Abstract: We present an approach to perform origin invariant optical rotation calculations in the length dipole gauge without recourse to London atomic orbitals, called origin invariant length gauge [LG(OI)]. The LG(OI) approach works with any approximate wave ... ...

Abstract	We present an approach to perform origin invariant optical rotation calculations in the length dipole gauge without recourse to London atomic orbitals, called origin invariant length gauge [LG(OI)]. The LG(OI) approach works with any approximate wave function or density functional method, but here we focus on the implementation with the coupled cluster (CC) with single and double excitations method because of the lack of production-level alternatives. Preliminary numerical tests show the efficacy of the LG(OI) procedure and indicate that putting the origin in the center of mass of a molecule may not be an optimal choice for conventional CC-LG calculations.
Language	English
Publishing date	2020-10-14
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0028849
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Article: Cluster Model Simulations of Metal-Doped Amorphous Silicates for Heterogeneous Catalysis

Caricato, Marco

Journal of physical chemistry. 2021 Nov. 15, v. 125, no. 50

2021

Abstract: This Feature Article discusses how cluster models can be effectively used for quantum chemistry simulations of metal-doped amorphous silicates. These materials have been successfully used as heterogeneous catalysts for a variety of reactions, including ... ...

Abstract	This Feature Article discusses how cluster models can be effectively used for quantum chemistry simulations of metal-doped amorphous silicates. These materials have been successfully used as heterogeneous catalysts for a variety of reactions, including olefin metathesis and polymerization, and alcohol dehydration. The amorphous surface provides a large surface area and distorted metal sites that are very reactive. However, the disordered microscopic nature of these silicates makes them hard to characterize, and progress toward better catalysts relies on a trial-and-error approach. Simulations can in principle provide insights on structure–property relations that may lead to a rational design approach, but again the disordered structure of the active sites makes the formulation of reliable models difficult. Using cluster models, it is possible to create multiple replicas of the same site with different distorted structures and silica environments, such that one can obtain a more realistic picture of the behavior of the material. Simulations based on the METal-doped Amorphous SIlicate Library (METASIL), which includes 70 cluster structures for single-site Zr-, Nb-, and W-doped silica, show very good agreement with a variety of experimental characterization techniques. These calculations validate the models and, more importantly, they allow to identify important structural descriptors of the active sites as well as a number of potential issues in the interpretation of experimental data. The Feature Article also discusses what challenges are still open in the simulation of amorphous materials and how these may be addressed in combination with new approaches such as machine learning algorithms.
Keywords	alcohols ; catalytic activity ; olefin ; polymerization ; silica ; silicates ; surface area
Language	English
Dates of publication	2021-1115
Size	p. 27509-27519.
Publishing place	American Chemical Society
Document type	Article
ISSN	1932-7455
DOI	10.1021/acs.jpcc.1c07524
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.

Caricato, Marco

The Journal of chemical physics

2018 Volume 148, Issue 13, Page(s) 134113

Abstract: We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is ... ...

Abstract	We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.
Language	English
Publishing date	2018-04-07
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/1.5021781
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Article ; Online: On the choice of coordinate origin in length gauge optical rotation calculations.

Parsons, Taylor / Balduf, Ty / Caricato, Marco

Chirality

2023 Volume 35, Issue 10, Page(s) 708–717

Abstract: In this work, we explore the issue of origin dependence in optical rotation (OR) calculations in the length dipole gauge (LG) using standard approximate methods belonging to density functional theory (DFT) and coupled cluster (CC) theory. We use the ... ...

Abstract	In this work, we explore the issue of origin dependence in optical rotation (OR) calculations in the length dipole gauge (LG) using standard approximate methods belonging to density functional theory (DFT) and coupled cluster (CC) theory. We use the origin-invariant LG approach, LG(OI), that we recently proposed as reference for the calculations, and we study whether a proper choice of coordinate origin and molecular orientation can be made such that diagonal elements of the LG-OR tensor match those of the LG(OI) tensor. Using a numerical search algorithm, we show that multiple spatial orientations can be found where the LG and LG(OI) results match. However, a simple analytical procedure provides a spatial orientation where the origin of the coordinate system is close to the center of mass of the molecule. At the same time, we also show that putting the origin at the center of mass is not an ideal choice for every molecule (relative errors in the OR up to 70% can be obtained in out test set). Finally, we show that the choice of coordinate origin based on the analytical procedure is transferable across different methods and it is superior to putting the origin in the center of mass or center of nuclear charge. This is important because the LG(OI) approach is trivial to implement for DFT, but not necessarily for nonvariational methods in the CC family. Therefore, one can determine an optimal coordinate origin at DFT level and use it for standard LG-CC response calculations.
Language	English
Publishing date	2023-05-03
Publishing country	United States
Document type	Journal Article
ZDB-ID	1011639-4
ISSN	1520-636X ; 0899-0042
ISSN (online)	1520-636X
ISSN	0899-0042
DOI	10.1002/chir.23575
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Article ; Online: Computational Insights into the Influence of Ligands on Hydrogen Generation with [Cp*Rh] Hydrides.

Balduf, Ty / Blakemore, James D / Caricato, Marco

The journal of physical chemistry. A

2023 Volume 127, Issue 29, Page(s) 6020–6031

Abstract: This work reports a computational investigation of the effect of ancillary ligands on the activity of an Rh catalyst for hydrogen evolution based on the [Cp*Rh] motif (Cp* = ... ...

Abstract	This work reports a computational investigation of the effect of ancillary ligands on the activity of an Rh catalyst for hydrogen evolution based on the [CpRh] motif (Cp = η
Language	English
Publishing date	2023-07-12
Publishing country	United States
Document type	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.3c02550
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Article ; Online: Origin invariant full optical rotation tensor in the length dipole gauge without London atomic orbitals.

Caricato, Marco / Balduf, Ty

The Journal of chemical physics

2021 Volume 155, Issue 2, Page(s) 24118

Abstract: We present an origin-invariant approach to compute the full optical rotation tensor (Buckingham/Dunn tensor) in the length dipole gauge without recourse to London atomic orbitals, called LG(OI). The LG(OI) approach is simpler and less computationally ... ...

Abstract	We present an origin-invariant approach to compute the full optical rotation tensor (Buckingham/Dunn tensor) in the length dipole gauge without recourse to London atomic orbitals, called LG(OI). The LG(OI) approach is simpler and less computationally demanding than the more common length gauge (LG)-London and modified velocity gauge (MVG) approaches, and it can be used with any approximate wave function or density functional method. We report an implementation at the coupled cluster with single and double excitations level (CCSD), for which we present the first simulations of the origin-invariant Buckingham/Dunn tensor in the LG. We compare LG(OI) and MVG results on a series of 22 organic molecules, showing good linear correlation between the approaches, although for small tensor elements, they provide values of opposite sign. We also attempt to decouple the effects of electron correlation and basis set incompleteness on the choice of gauge for specific rotation calculations on simple test systems. The simulations show a smooth convergence of the LG(OI) and MVG results with the basis set size toward the complete basis set limit. However, these preliminary results indicate that CCSD may not be close to a complete description of the electron correlation effects on this property even for small molecules and that basis set incompleteness may be a less important cause of discrepancy between choices of gauge than electron correlation incompleteness.
Language	English
Publishing date	2021-07-15
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0053450
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Article ; Online: Gauge Dependence of the

Balduf, Ty / Caricato, Marco

The journal of physical chemistry. A

2021 Volume 125, Issue 23, Page(s) 4976–4985

Abstract: The measurement of optical rotation (OR) is a foundational technique for the detection and characterization of chiral molecules, but it is poorly understood how the observed property relates to the structure of the molecule. Over the years, several ... ...

Abstract	The measurement of optical rotation (OR) is a foundational technique for the detection and characterization of chiral molecules, but it is poorly understood how the observed property relates to the structure of the molecule. Over the years, several schemes have been developed to decompose the OR into more chemically intuitive contributions. In this paper, we introduce two alternative formulations of our previously developed
Language	English
Publishing date	2021-06-04
Publishing country	United States
Document type	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.1c01653
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Orbital Analysis of Molecular Optical Activity Based on Configuration Rotatory Strength.

Caricato, Marco

Journal of chemical theory and computation

2016 Volume 11, Issue 4, Page(s) 1349–1353

Abstract: We present a method to analyze the origin of molecular optical activity in terms of orbital contributions and rotatory strength in configuration space. The method uses quantities already available at completion of standard linear-response calculations of ...

Abstract	We present a method to analyze the origin of molecular optical activity in terms of orbital contributions and rotatory strength in configuration space. The method uses quantities already available at completion of standard linear-response calculations of specific rotation and requires minimal manipulation. Preliminary application to (1S,4S)-norborne-none and (P)-2,3-pentadiene shows that only a few orbitals (6 and 4, respectively) contribute significantly to the specific rotation and can be used directly for a qualitative interpretation of this fundamental property.
MeSH term(s)	Alkadienes/chemistry ; Models, Chemical ; Norbornanes/chemistry ; Optical Rotation ; Quantum Theory
Chemical Substances	Alkadienes ; Norbornanes
Language	English
Publishing date	2016-02-17
Publishing country	United States
Document type	Letter ; Research Support, Non-U.S. Gov't
ISSN	1549-9626
ISSN (online)	1549-9626
DOI	10.1021/acs.jctc.5b00051
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Article ; Online: Identification and management of subvesical bile duct leakage after laparoscopic cholecystectomy: A systematic review.

Carannante, F / Mazzotta, E / Miacci, V / Bianco, G / Mascianà, G / D'Agostino, F / Caricato, M / Capolupo, G T

Asian journal of surgery

2023 Volume 46, Issue 10, Page(s) 4161–4168

Abstract: Bile leak is a rare complication after Laparoscopic Cholecystectomy. Subvesical bile duct (SVBD) injury is the second cause of minor bile leak, following the unsuccessful clipping of the cystic duct stump. The aim of this study is to pool available data ... ...

Abstract	Bile leak is a rare complication after Laparoscopic Cholecystectomy. Subvesical bile duct (SVBD) injury is the second cause of minor bile leak, following the unsuccessful clipping of the cystic duct stump. The aim of this study is to pool available data on this type of biliary tree anatomical variation to summarize incidence of injury, methods used to diagnose and treat SVBD leaks after LC. Articles published between 1985 and 2021 describing SVBD evidence in patients operated on LC for gallstone disease, were included. Data were divided into two groups based on the intra or post-operative evidence of bile leak from SVBD after surgery. This systematic report includes 68 articles for a total of 231 patients. A total of 195 patients with symptomatic postoperative bile leak are included in Group 1, while Group 2 includes 36 patients describing SVBD visualized and managed during LC. Outcomes of interest were diagnosis, clinical presentation, treatment, and outcomes. The management of minor bile leak is controversial. In most of cases diagnosed postoperatevely, Endoscopic Retrograde Cholangio-Pancreatography (ERCP) is the best way to treat this complication. Surgery should be considered when endoscopic or radiological approaches are not resolutive.
MeSH term(s)	Humans ; Cholecystectomy, Laparoscopic/adverse effects ; Postoperative Complications/diagnosis ; Postoperative Complications/etiology ; Postoperative Complications/surgery ; Cholangiopancreatography, Endoscopic Retrograde/methods ; Bile Ducts/surgery ; Bile Ducts/injuries ; Bile Duct Diseases/surgery ; Biliary Tract Diseases/complications
Language	English
Publishing date	2023-04-29
Publishing country	Netherlands
Document type	Systematic Review ; Journal Article ; Review
ZDB-ID	1068461-x
ISSN	0219-3108 ; 1015-9584
ISSN (online)	0219-3108
ISSN	1015-9584
DOI	10.1016/j.asjsur.2023.04.031
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