Collective Nature of Chemical Bonds in Fullerenes and Fullerites C60: Vibrational Resonances, Vibrational–Electronic Interactions, and Anomalous Enhancement of Bands in the Vibrational Spectra of Nanolms (Results of Vibrational Spectroscopy and Quantum Chemical Calculations)

Chemical Functionalization of Carbon Nanomaterials ◽

10.1201/b18724-11 ◽

2015 ◽

pp. 128-171 ◽

Cited By ~ 2

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectroscopy ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Bonds ◽

Electronic Interactions ◽

Vibrational Resonances

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Conformational landscape in chiral terpenes from vibrational spectroscopy and quantum chemical calculations: S-(+)-carvone

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2009.08.007 ◽

2009 ◽

Vol 51 (2) ◽

pp. 318-325 ◽

Cited By ~ 24

Author(s):

Juan Ramón Avilés Moreno ◽

Francisco Partal Ureña ◽

Juan Jesús López González

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectroscopy ◽

Quantum Chemical ◽

Conformational Landscape

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Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals

Advanced Theory and Simulations ◽

10.1002/adts.202000174 ◽

2020 ◽

Vol 3 (12) ◽

pp. 2000174

Author(s):

Christina Apostolidou

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Ab Initio Molecular Dynamics ◽

Oh Radical ◽

Hybrid Functionals ◽

Dynamics Simulations

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Potential-dependent chemisorption of carbon monoxide on platinum electrodes: new insight from quantum-chemical calculations combined with vibrational spectroscopy

Journal of Electroanalytical Chemistry ◽

10.1016/s0022-0728(00)00420-4 ◽

2001 ◽

Vol 500 (1-2) ◽

pp. 344-355 ◽

Cited By ~ 42

Author(s):

Sally A. Wasileski ◽

Michael J. Weaver* ◽

Marc T.M. Koper*

Keyword(s):

Carbon Monoxide ◽

Quantum Chemical Calculations ◽

Vibrational Spectroscopy ◽

Quantum Chemical ◽

Platinum Electrodes

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Validation of the mPW1PW Quantum chemical calculations for the vibrational study of organic molecules - re-assignment of the isopropylamine vibrational spectra

Journal of Physical Organic Chemistry ◽

10.1002/poc.1713 ◽

2011 ◽

Vol 24 (2) ◽

pp. 110-121 ◽

Cited By ~ 7

Author(s):

Sara Padrão ◽

Sónia M. Fiuza ◽

Ana M. Amado ◽

António M. Amorim da Costa ◽

Luis A. E. Batista de Carvalho

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Organic Molecules ◽

Vibrational Study

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Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.018 ◽

2014 ◽

Vol 125 ◽

pp. 252-263 ◽

Cited By ~ 10

Author(s):

V. Sangeetha ◽

M. Govindarajan ◽

N. Kanagathara ◽

M.K. Marchewka ◽

S. Gunasekaran ◽

...

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Ft Raman

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(1,1-Dichloro-2,2,2-trifluoroethylimino)sulfur dichloride, CF3CCl2NSCl2: Vibrational spectra and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.04.044 ◽

2009 ◽

Vol 930 (1-3) ◽

pp. 95-98 ◽

Cited By ~ 1

Author(s):

Andrea Flores Antognini ◽

Edgardo H. Cutin ◽

Norma L. Robles ◽

Heinz Oberhammer

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Sulfur Dichloride

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Charge transfer in systems of conjugated bonds in cyanobiphenyl molecules: Quantum-chemical calculations of the structure and vibrational spectra

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024409030194 ◽

2009 ◽

Vol 83 (3) ◽

pp. 430-435 ◽

Cited By ~ 1

Author(s):

A. N. Isaev ◽

P. P. Shorygin

Keyword(s):

Charge Transfer ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical

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Molecular Structure, Vibrational Spectra, Quantum Chemical Calculations and Photochemistry of Picolinamide and Isonicotinamide Isolated in Cryogenic Inert Matrixes and in the Neat Low-Temperature Solid Phases

The Journal of Physical Chemistry A ◽

10.1021/jp0765547 ◽

2008 ◽

Vol 112 (1) ◽

pp. 45-57 ◽

Cited By ~ 16

Author(s):

Ana Borba ◽

Andrea Gómez-Zavaglia ◽

R. Fausto

Keyword(s):

Molecular Structure ◽

Low Temperature ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Solid Phases

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Solid state characterization of an antioxidant alkaloid boldine using vibrational spectroscopy and quantum chemical calculations

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2010.08.001 ◽

2011 ◽

Vol 56 (1) ◽

pp. 82-88 ◽

Cited By ~ 17

Author(s):

Anubha Srivastava ◽

Poonam Tandon ◽

A.P. Ayala ◽

Sudha Jain

Keyword(s):

Solid State ◽

Quantum Chemical Calculations ◽

Vibrational Spectroscopy ◽

Quantum Chemical ◽

Solid State Characterization

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Quantum Chemical Calculations and Vibrational Spectra of the Hydroxytrifluoroborate Anion

Spectroscopy Letters ◽

10.1081/sl-120024355 ◽

2003 ◽

Vol 36 (3) ◽

pp. 227-237

Author(s):

Yoshiyuki Hase

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical

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Collective Nature of Chemical Bonds in Fullerenes and Fullerites C60: Vibrational Resonances, Vibrational–Electronic Interactions, and Anomalous Enhancement of Bands in the Vibrational Spectra of Nanolms (Results of Vibrational Spectroscopy and Quantum Chemical Calculations)

Conformational landscape in chiral terpenes from vibrational spectroscopy and quantum chemical calculations: S-(+)-carvone

Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals

Potential-dependent chemisorption of carbon monoxide on platinum electrodes: new insight from quantum-chemical calculations combined with vibrational spectroscopy

Validation of the mPW1PW Quantum chemical calculations for the vibrational study of organic molecules - re-assignment of the isopropylamine vibrational spectra

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

(1,1-Dichloro-2,2,2-trifluoroethylimino)sulfur dichloride, CF3CCl2NSCl2: Vibrational spectra and quantum chemical calculations

Charge transfer in systems of conjugated bonds in cyanobiphenyl molecules: Quantum-chemical calculations of the structure and vibrational spectra

Molecular Structure, Vibrational Spectra, Quantum Chemical Calculations and Photochemistry of Picolinamide and Isonicotinamide Isolated in Cryogenic Inert Matrixes and in the Neat Low-Temperature Solid Phases

Solid state characterization of an antioxidant alkaloid boldine using vibrational spectroscopy and quantum chemical calculations

Quantum Chemical Calculations and Vibrational Spectra of the Hydroxytrifluoroborate Anion

Collective Nature of Chemical Bonds in Fullerenes and Fullerites C60: Vibrational Resonances, Vibrational–Electronic Interactions, and Anomalous Enhancement of Bands in the Vibrational Spectra of Nanolms (Results of Vibrational Spectroscopy and Quantum Chemical Calculations)