Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH3CN, CD3CN, and CCl3CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b02170 ◽

2019 ◽

Vol 123 (20) ◽

pp. 4431-4442 ◽

Author(s):

Krzysztof Bernard Beć ◽

Daniel Karczmit ◽

Michał Kwaśniewicz ◽

Yukihiro Ozaki ◽

Mirosław Antoni Czarnecki

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Raman Spectroscopic ◽

Structure Of Liquid

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Infrared and Raman Spectroscopic Studies of Tris(trimethylsilyl)silane Derivatives of ((CH3)3Si)3Si-X [X = H, Cl, OH, CH3, OCH3, Si(CH3)3]: Vibrational Assignments by Hartree-Fock and Density-functional Theory Calculations

Journal of the Korean Physical Society ◽

10.3938/jkps.59.3192 ◽

2011 ◽

Vol 59 (5(1)) ◽

pp. 3192-3200 ◽

Author(s):

Bong Hyun Boo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Vibrational Assignments ◽

Raman Spectroscopic ◽

Hartree Fock ◽

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Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370210790918445 ◽

2010 ◽

Vol 64 (3) ◽

pp. 351-359 ◽

Author(s):

Krzysztof Zdzisław Haufa ◽

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Hydrogen Bonding ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Near Infrared Spectroscopy ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Functional Theory

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Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.05.033 ◽

2017 ◽

Vol 1144 ◽

pp. 535-544

Author(s):

Y. Sushma Priya ◽

K. Ramachandra Rao ◽

P.V. Chalapathi ◽

M. Satyavani ◽

A. Veeraiah

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory

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Spectroscopic studies, Density Functional Theory calculations, and non‐linear optical properties of binuclear Fe( III ), Co( II ), Ni( II ), Cu( II ), and Zn( II ) complexes of OONN Schiff base ligand

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000024 ◽

2020 ◽

Vol 67 (10) ◽

pp. 1783-1793

Author(s):

Hussein Moustafa ◽

Gehad G. Mohamed ◽

Salwa Elramly

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Schiff Base ◽

Schiff Base Ligand ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Linear Optical Properties

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In vivo localization and identification of the antiplasmodial alkaloid dioncophylline A in the tropical lianaTriphyophyllum peltatum by a combination of fluorescence, near infrared Fourier transform Raman microscopy, and density functional theory calculations

Biopolymers ◽

10.1002/bip.20459 ◽

2006 ◽

Vol 82 (4) ◽

pp. 295-300 ◽

Author(s):

Torsten Frosch ◽

Michael Schmitt ◽

Karla Schenzel ◽

Johan H. Faber ◽

Gerhard Bringmann ◽

...

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Raman Microscopy ◽

Functional Theory ◽

Fourier Transform Raman

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Recent trends in experimental and theoretical investigations of chemisorptions on metal-electrolyte interface. I. In situ spectroscopic studies and the density functional theory calculations

Protection of Metals and Physical Chemistry of Surfaces ◽

10.1134/s2070205109010018 ◽

2009 ◽

Vol 45 (1) ◽

pp. 1-18 ◽

Author(s):

V. A. Marichev

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Electrolyte Interface ◽

The Density Functional Theory ◽

Theoretical Investigations ◽

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Vibrational Spectroscopic Studies and Density Functional Theory Calculations of Speciation in the CO2—Water System

Applied Spectroscopy ◽

10.1366/000370206776023421 ◽

2006 ◽

Vol 60 (2) ◽

pp. 130-144 ◽

Author(s):

Wolfram W. Rudolph ◽

Dieter Fischer ◽

Gert Irmer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water System ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory

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Spectroscopic studies, density functional theory calculations, non-linear optical properties, biological activity of 1-hydroxy-4-((4-(N-(pyrimidin-2-yl)sulfamoyl)phenyl)diazenyl)-2-naphthoic acid and its chelates with Nickel (II), Copper (II), Zinc (II) and Palladium (II) metal ions

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129203 ◽

2021 ◽

Vol 1223 ◽

pp. 129203

Author(s):

Nora S. Abdel-Kader ◽

Samir A. Abdel-Latif ◽

Aida L. El-Ansary ◽

Amira G. Sayed

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Biological Activity ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Naphthoic Acid ◽

Linear Optical Properties

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Matrix Isolation Infrared Spectroscopic Studies and Density Functional Theory Calculations of the MNN, (MN)2(M = Y and La), and Y3NN Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp8003568 ◽

2008 ◽

Vol 112 (16) ◽

pp. 3607-3613 ◽

Author(s):

Yun-Lei Teng ◽

Qiang Xu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Infrared Spectroscopic

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Understanding the mechanism of direct visible-light-activated [2 + 2] cycloadditions mediated by Rh and Ir photocatalysts: combined computational and spectroscopic studies

Chemical Science ◽

10.1039/d1sc02745j ◽

2021 ◽

Author(s):

Hoimin Jung ◽

Mannkyu Hong ◽

Marianna Marchini ◽

Marco Villa ◽

Philipp S. Steinlandt ◽

...

Keyword(s):

Density Functional Theory ◽

Visible Light ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Spectroscopic Techniques ◽

Functional Theory

The mechanism of [2 + 2] cycloadditions activated by visible light and catalyzed by bis-cyclometalated Rh(iii) and Ir(iii) photocatalysts was investigated, combining density functional theory calculations and spectroscopic techniques.

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