Graphical Transition Moment Decomposition and Conceptual Density Functional Theory Approaches to Study the Fundamental and Lower-Level Overtone Absorption Intensities of Some OH Stretching Vibrations

Masafumi Tsuyuki; Shunki Furudate; Yuto Kugaya; Satoshi Yabushita

doi:10.1021/acs.jpca.0c11619

Graphical Transition Moment Decomposition and Conceptual Density Functional Theory Approaches to Study the Fundamental and Lower-Level Overtone Absorption Intensities of Some OH Stretching Vibrations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c11619 ◽

2021 ◽

Vol 125 (10) ◽

pp. 2101-2113

Author(s):

Masafumi Tsuyuki ◽

Shunki Furudate ◽

Yuto Kugaya ◽

Satoshi Yabushita

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Transition Moment ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Approaches To Study ◽

Stretching Vibrations

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Chemical reactivity from a conceptual density functional theory perspective

Journal of the Indian Chemical Society ◽

10.1016/j.jics.2021.100008 ◽

2021 ◽

pp. 100008

Author(s):

Ranita Pal ◽

Pratim Kumar Chattaraj

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Reactivity ◽

Conceptual Density Functional Theory ◽

Functional Theory

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The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-1 ◽

2018 ◽

pp. 1-14

Author(s):

Nazmul Islam

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conceptual Density Functional Theory ◽

Functional Theory

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Aromaticity and conceptual density functional theory

Chemical Modelling ◽

10.1039/9781849732789-00045 ◽

2011 ◽

pp. 45-98 ◽

Cited By ~ 2

Author(s):

Pratim Kumar Chattaraj ◽

Ranjita Das ◽

Soma Duley ◽

Santanab Giri

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conceptual Density Functional Theory ◽

Functional Theory

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Conceptual Density Functional Theory and Some Recent Developments

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20090332 ◽

2009 ◽

Vol 25 (03) ◽

pp. 590-600 ◽

Cited By ~ 115

Author(s):

LIU Shu-Bin ◽

◽

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Recent Developments

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Determination of Chemical Reactivities of Oxytocin and Vasopressin Peptide Hormones Studied through Conceptual Density Functional Theory (CDFT) and Molecular Electron Density Theory (MEDT)

10.9734/bpi/nicb/v2/4072f ◽

2021 ◽

pp. 21-30

Author(s):

Norma Flores-Holguin ◽

Juan Frau ◽

Daniel Glossman-Mitnik

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Peptide Hormones ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Molecular Electron ◽

Molecular Electron Density Theory

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Cover Feature: Alkaline Earth Metals Activate N 2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study (Chem. Eur. J. 56/2020)

Chemistry - A European Journal ◽

10.1002/chem.202003969 ◽

2020 ◽

Vol 26 (56) ◽

pp. 12687-12687

Author(s):

Tom Bettens ◽

Sudip Pan ◽

Frank De Proft ◽

Gernot Frenking ◽

Paul Geerlings

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alkaline Earth ◽

Decomposition Analysis ◽

Alkaline Earth Metals ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Analysis Study

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Computational Peptidology Assisted by Conceptual Density Functional Theory for the Study of Five New Antifungal Tripeptides

ACS Omega ◽

10.1021/acsomega.9b01463 ◽

2019 ◽

Vol 4 (7) ◽

pp. 12555-12560 ◽

Cited By ~ 3

Author(s):

Norma Flores-Holguín ◽

Juan Frau ◽

Daniel Glossman-Mitnik

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conceptual Density Functional Theory ◽

Functional Theory

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Infrared spectroscopy and Density Functional Theory of crystalline β-2,4,6,8,10,12-hexanitrohexaaziosowurtzitane (β CL-20) in the region of its C–H stretching vibrations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.075 ◽

2013 ◽

Vol 114 ◽

pp. 708-712 ◽

Cited By ~ 2

Author(s):

K.D. Behler ◽

R. Pesce-Rodriguez ◽

J. Cabalo ◽

R. Sausa

Keyword(s):

Density Functional Theory ◽

Infrared Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

Stretching Vibrations

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Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment - Advances in Chemical and Materials Engineering ◽

10.4018/978-1-4666-8136-1.ch004 ◽

2015 ◽

pp. 123-179 ◽

Cited By ~ 1

Author(s):

Sudip Pan ◽

Ashutosh Gupta ◽

Venkatesan Subramanian ◽

Pratim K. Chattaraj

Keyword(s):

Density Functional Theory ◽

Biological Activity ◽

Density Functional ◽

Successful Implementation ◽

Quantitative Structure ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Reactivity Descriptors ◽

Structure Activity ◽

Regular Change

Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. Regular change in these properties with the structural alteration is the main reason to obtain QSAR/QSPR/QSTR models. The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. The successful implementation of Conceptual Density Functional Theory (CDFT)-based global as well as local reactivity descriptors in modeling effective QSAR/QSPR/QSTR is highlighted.

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Editorial: Conceptual Density Functional Theory: Its Grand Application to Atomic and Molecular Domain

Current Physical Chemistry ◽

10.2174/187794680702170925094740 ◽

2017 ◽

Vol 7 (2) ◽

Author(s):

Nazmul Islam

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conceptual Density Functional Theory ◽

Functional Theory

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