Optical properties of the hydrated charged silver tetramer and silver hexamer encapsulated inside the sodalite cavity of an LTA-type zeolite

2016 ◽  
Vol 18 (27) ◽  
pp. 18128-18136 ◽  
Author(s):  
Ngo Tuan Cuong ◽  
Hue Minh Thi Nguyen ◽  
My Phuong Pham-Ho ◽  
Minh Tho Nguyen
Keyword(s):  
Optical Properties ◽  
Lta Zeolite ◽  
Td Dft ◽  
Type Zeolite ◽  
Zeolite P

The UV-VIS spectra of the hydrated charged silver tetramer and hexamer embedded inside the sodalite cage of LTA zeolite have been calculated using TD-DFT and CASSCF/CASPT2 methods.

scholarly journals Structural interpretation of the energetic performances of a pure silica LTA-type zeolite

2020 ◽  
Vol 22 (9) ◽  
pp. 5178-5187 ◽  
Author(s):  
Giorgia Confalonieri ◽  
Andrey Ryzhikov ◽  
Rossella Arletti ◽  
Simona Quartieri ◽  
Giovanna Vezzalini ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Thermogravimetric Analysis ◽  
Aqueous Solutions ◽  
Extrusion Process ◽  
Structural Interpretation ◽  
Pure Silica ◽  
Lta Zeolite ◽  
Type Zeolite ◽  
Zeolite P

The intrusion–extrusion process of various electrolyte aqueous solutions in a hydrophobic pure-silica LTA zeolite was investigated for energetic purposes by means of in situ HP XRPD, porosimeter tests, thermogravimetric analysis and NMR spectroscopy.

scholarly journals Multi-fidelity prediction of molecular optical peaks with deep learning

2021 ◽  
Author(s):  
Kevin Greenman ◽  
William Green ◽  
Rafael Gómez-Bombarelli
Keyword(s):  
Optical Properties ◽  
Statistical Methods ◽  
Message Passing ◽  
Density Functional ◽  
Molecular Design ◽  
Chemical Space ◽  
Epistemic Uncertainty ◽  
Computational Cost ◽  
Regression Tree ◽  
Td Dft

Optical properties are central to molecular design for many applications, including solar cells and biomedical imaging. A variety of ab initio and statistical methods have been developed for their prediction, each with a trade-off between accuracy, generality, and cost. Existing theoretical methods such as time-dependent density functional theory (TD-DFT) are generalizable across chemical space because of their robust physics-based foundations but still exhibit random and systematic errors with respect to experiment despite their high computational cost. Statistical methods can achieve high accuracy at a lower cost, but data sparsity and unoptimized molecule and solvent representations often limit their ability to generalize. Here, we utilize directed message passing neural networks (D-MPNNs) to represent both dye molecules and solvents for predictions of molecular absorption peaks in solution. Additionally, we demonstrate a multi-fidelity approach based on an auxiliary model trained on over 28,000 TD-DFT calculations that further improves accuracy and generalizability, as shown through rigorous splitting strategies. Combining several openly-available experimental datasets, we benchmark these methods against a state-of-the-art regression tree algorithm and compare the D-MPNN solvent representation to several alternatives. Finally, we explore the interpretability of the learned representations using dimensionality reduction and evaluate the use of ensemble variance as an estimator of the epistemic uncertainty in our predictions of molecular peak absorption in solution. The prediction methods proposed herein can be integrated with active learning, generative modeling, and experimental workflows to enable the more rapid design of molecules with targeted optical properties.

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

2019 ◽  
Vol 43 (36) ◽  
pp. 14377-14389 ◽  
Author(s):  
Douniazed Hannachi ◽  
Mohamed Fahim Haroun ◽  
Ahlem Khireddine ◽  
Henry Chermette
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Rare Earths ◽  
Magnetic Moment ◽  
Nonlinear Optical ◽  
Dft Study ◽  
Dynamic Polarizability ◽  
Td Dft ◽  
Borate Complexes

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp)2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.

scholarly journals Free fatty acids esterification catalyzed by acid Faujasite type zeolite

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4900-4907 ◽  
Author(s):  
Daniel Marcos Dal Pozzo ◽  
José Airton Azevedo dos Santos ◽  
Edward Seabra Júnior ◽  
Reginaldo Ferreira Santos ◽  
Armin Feiden ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Free Fatty Acids ◽  
Type Zeolite ◽  
Pre Treatment ◽  
Zeolite P

FFA esterification pre-treatment catalyzed by a Faujasite type zeolite.

Crystal Structures, Optical Properties, and TD-DFT Study of a Zinc(II) Schiff-Base Complex Derived from Salicylaldehyde and N1-(3-aminopropyl)Propane-1,3-Diamine

2016 ◽  
Vol 46 (10-12) ◽  
pp. 411-420 ◽  
Author(s):  
Murad A. AlDamen ◽  
Noureddine Charef ◽  
Hassan K. Juwhari ◽  
Kamal Sweidan ◽  
Mohammad S. Mubarak ◽  
...  
Keyword(s):  
Optical Properties ◽  
Schiff Base ◽  
Crystal Structures ◽  
Schiff Base Complex ◽  
Dft Study ◽  
Base Complex ◽  
Td Dft

Optical properties and electronic structures of axially-ligated group 9 porphyrins

2015 ◽  
Vol 19 (08) ◽  
pp. 973-982 ◽  
Author(s):  
Bei-Bei Wang ◽  
Huiping Zuo ◽  
John Mack ◽  
Poulomi Majumdar ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metal Complexes ◽  
Electronic Structures ◽  
Near Infrared ◽  
Magnetic Circular Dichroism ◽  
Fluorescence Emission ◽  
Aryl Bromide ◽  
Cleavage Reaction ◽  
Td Dft ◽  
Emission Studies

A series of group 9 metal tetra-(p-tolyl)-porphyrin ( M(ttp) , M = Co(II) , Rh(III) , Ir(III)) complexes with axial phenyl substituents have been synthesized and characterized. An aryl bromide cleavage reaction of transition metal complexes was used to prepare the complexes from Co(ttp) , Rh(ttp) Cl and Ir(ttp)COCl , respectively. Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations have been used to study trends in the optical spectra and electronic structures. The effect of introducing different para-substituents on the phenyl substituents was examined. During fluorescence emission studies, phosphorescence was observed for the Ir(III) complexes in the near infrared (NIR) region.

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