scholarly journals Erratum: “Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules” [J. Chem. Phys. 141, 124122 (2014)]

2016 ◽  
Vol 145 (4) ◽  
pp. 049903
Author(s):  
Alexander Nikiforov ◽  
Jose A. Gamez ◽  
Walter Thiel ◽  
Miquel Huix-Rotllant ◽  
Michael Filatov
Keyword(s):  
Computational Methods ◽  
Organic Molecules ◽  
Chem Phys ◽  
Conical Intersections

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 Erratum: “What is the best semiclassical method for photochemical dynamics of systems with conical intersections?” [J. Chem. Phys. 109, 3321 (1998)]

1999 ◽  
Vol 110 (1) ◽  
pp. 687-688 ◽  
Author(s):  
Maria S. Topaler ◽  
Thomas C. Allison ◽  
David W. Schwenke ◽  
Donald G. Truhlar
Keyword(s):  
Chem Phys ◽  
Conical Intersections ◽  
Semiclassical Method

scholarly journals Towards controlling the dissociation probability by light-induced conical intersections

2016 ◽  
Vol 194 ◽  
pp. 479-493 ◽  
Author(s):  
András Csehi ◽  
Gábor J. Halász ◽  
Lorenz S. Cederbaum ◽  
Ágnes Vibók
Keyword(s):  
Laser Intensity ◽  
Laser Pulses ◽  
Laser Frequency ◽  
Chem Phys ◽  
Conical Intersections ◽  
Dissociation Process ◽  
Nonadiabatic Coupling ◽  
Dissociation Probability ◽  
Vibrational Levels ◽  
The Impact

Light-induced conical intersections (LICIs) can be formed both by standing or by running laser waves. The position of a LICI is determined by the laser frequency while the laser intensity controls the strength of the nonadiabatic coupling. Recently, it was shown within the LICI framework that linearly chirped laser pulses have an impact on the dissociation dynamics of the D2+molecule (J. Chem. Phys.,143, 014305, (2015);J. Chem. Phys.,144, 074309, (2016)). In this work we exploit this finding and perform calculations using chirped laser pulses in which the time dependence of the laser frequency is designed so as to force the LICI to move together with the field-free vibrational wave packet as much as possible. Since nonadiabaticity is strongest in the vicinity of the conical intersection, this is the first step towards controlling the dissociation processviathe LICI. Our showcase example is again the D2+molecular ion. To demonstrate the impact of the LICIs on the dynamical properties of diatomics, the total dissociation probabilities and the population of the different vibrational levels after the dissociation process are studied and discussed.

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.

Erratum to: Conical intersections induced by the Renner effect: Selected systems [Chem. Phys. Lett. 504 (2011) 20–23]

2012 ◽  
Vol 534 ◽  
pp. 83 ◽  
Author(s):  
A. Papp ◽  
G.J. Halász ◽  
M.C. Bacchus-Montabonel ◽  
Á. Vibók
Keyword(s):  
Chem Phys ◽  
Conical Intersections
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