scholarly journals Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

2014 ◽  
Vol 141 (12) ◽  
pp. 124122 ◽  
Author(s):  
Alexander Nikiforov ◽  
Jose A. Gamez ◽  
Walter Thiel ◽  
Miquel Huix-Rotllant ◽  
Michael Filatov
Keyword(s):  
Computational Methods ◽  
Organic Molecules ◽  
Conical Intersections

scholarly journals Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

2021 ◽  
Author(s):  
Alondra López-Colón ◽  
Mariela E. Santiago-Mercado ◽  
Jonathan I. Aguirre-Santiago ◽  
Ariana de Jesús-Hernández ◽  
Jenlyan Negrón-Hernández ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Computational Methods ◽  
Partition Coefficients ◽  
Density Functional ◽  
Organic Molecules ◽  
Correlation Coefficients ◽  
New Drugs ◽  
Functional Theory ◽  
Lower Correlation ◽  
Hybrid Density Functional

In the discovery process of new drugs and the development of novel therapies in medicine, computational modeling is a complementary tool for the design of new molecules by predicting for example their solubility in different solvents. Here, we benchmarked several computational methods to calculate the partition coefficients of a diverse set of 161 organic molecules with experimental logP values obtained from the literature. In general, density functional theory methods yielded the best correlations and lower average deviations. Although results are obtained faster with semiempirical and molecular mechanics methodologies, these methods yielded higher average deviations and lower correlation coefficients than hybrid density functional theory methods. We recommend the use of an empirical formula to correct the calculated values with each methodology tested.

scholarly journals Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

2020 ◽  
Vol 221 ◽  
pp. 245-264 ◽  
Author(s):  
Francesco Segatta ◽  
Artur Nenov ◽  
Silvia Orlandi ◽  
Alberto Arcioni ◽  
Shaul Mukamel ◽  
...  
Keyword(s):  
Theoretical Approach ◽  
Organic Molecules ◽  
Test Case ◽  
Conical Intersections ◽  
Present Contribution ◽  
Optical Pump ◽  
X Ray ◽  
Nexafs Spectroscopy

In the present contribution we introduce an accurate theoretical approach for the simulation of NEXAFS spectra of organic molecules, employing azobenzene as a test case.

High Resolution Replication of Organoclay Surfaces

1982 ◽  
Vol 40 ◽  
pp. 576-577
Author(s):  
W. W. Barker ◽  
W. E. Rigsby ◽  
V. J. Hurst ◽  
W. J. Humphreys
Keyword(s):  
Clay Mineral ◽  
Organic Molecule ◽  
Organic Molecules ◽  
X Ray Diffraction ◽  
Xrd Pattern ◽  
X Ray ◽  
Naturally Occurring ◽  
Silicate Layers ◽  
Mineral Identification

Experimental clay mineral-organic molecule complexes long have been known and some of them have been extensively studied by X-ray diffraction methods. The organic molecules are adsorbed onto the surfaces of the clay minerals, or intercalated between the silicate layers. Natural organo-clays also are widely recognized but generally have not been well characterized. Widely used techniques for clay mineral identification involve treatment of the sample with H2 O2 or other oxidant to destroy any associated organics. This generally simplifies and intensifies the XRD pattern of the clay residue, but helps little with the characterization of the original organoclay. Adequate techniques for the direct observation of synthetic and naturally occurring organoclays are yet to be developed.

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