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Akademický článek

Temporal dynamics of the neural representation of hue and luminance polarity

Autor: Katherine L. Hermann, Shridhar R. Singh, Isabelle A. Rosenthal, Dimitrios Pantazis, Bevil R. Conway

Publikováno v: Nature Communications, Vol 13, Iss 1, Pp 1-19 (2022)

Hue (e.g. red, blue) and luminance polarity (light/dark) are basic visual features. This paper shows that the brain has both joint and separable representations of these features, and extracts hue approximately 20 milliseconds later, with a more sust

Externí odkaz: https://doaj.org/article/942e40eff97f489eaa67ded45bcfcfb1

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Akademický článek

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy

Autor: Milind M. Deshmukh, Shridhar R. Gadre

Publikováno v: Molecules, Vol 26, Iss 10, p 2928 (2021)

Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological processes. Theoretical methods can reliably estimate the intermolecular HB energies. However, the methods for the quantification of intramolecular HB (IHB) energy availab

Externí odkaz: https://doaj.org/article/617aaa5bed1a4d689c34b84107b32460

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Akademický článek

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

Autor: Shridhar R. Gadre, Cherumuttathu H. Suresh, Neetha Mohan

Publikováno v: Molecules, Vol 26, Iss 11, p 3289 (2021)

Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups. Through these studies, MESP

Externí odkaz: https://doaj.org/article/2c67c17f08274641899b6d8d3bb8b502

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Enabling rapid and accurate construction of CCSD(T)-level potential energy surface of large molecules using molecular tailoring approach

Autor: Khire, Subodh S., Gurav, Nalini D., Nandi, Apurba, Gadre, Shridhar R.

The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of efficient constru

Externí odkaz: http://arxiv.org/abs/2111.02628