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Novel processing of polyhydroxybutyrate with micro- to nanofibrillated cellulose and effect of fiber morphology on crystallization behaviour of composites

Express polymer letters, 2020-02, Vol.14 (2), p.115-133

2020

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Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes

International journal of molecular sciences, 2019-07, Vol.20 (14), p.3477

2019

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Structural changes linked to proton translocation by subunit c of the ATP synthase

Nature (London), 1999-11, Vol.402 (6759), p.263-268

1999

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Quantum chemical predictions of the vibrational spectra of polyatomic molecules.: The uracil molecule and two derivatives

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2002-02, Vol.58 (3), p.411-440

2002

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3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2002-07, Vol.58 (9), p.1987-2004

2002

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Inactivation of Bacillus anthracis and Bacillus atrophaeus spores on different surfaces with ultraviolet light produced with a low‐pressure mercury vapor lamp or light emitting diodes

Journal of applied microbiology, 2021-11, Vol.131 (5), p.2257-2269

2021

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Third-order optical nonlinearities of 1,5-Diaminoanthraquinone for optical limiting application

Optics and laser technology, 2018-12, Vol.108, p.218-234

2018

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Base pairs with 4-amino-3-nitrobenzonitrile: comparison with the natural WC pairs. Dimer and tetramer forms, Infrared and Raman spectra, and several proposed antiviral modified nucleosides

Journal of biomolecular structure & dynamics, 2023-07, Vol.41 (10), p.4444-4466

2023

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Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014, Vol.121, p.464-482

2014

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Base pairs with 5-chloroorotic acid and comparison with the natural nucleobase. Structural and spectroscopic study, and three suggested antiviral modified nucleosides

Journal of biomolecular structure & dynamics, 2024-07, Vol.42 (10), p.4956-4984

2024

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Vibrational spectra, tautomerism and thermodynamics of anticarcinogenic drug: 5-Fluorouracil

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2011-09, Vol.79 (5), p.970-977

2011

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FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-01, Vol.188, p.418-435

2018

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Effect of bromine atom on the different tautomeric forms of microhydrated 5-bromouracil, in the DNA:RNA microhelix and in the interaction with human proteins

Journal of biomolecular structure & dynamics, 2020-12, Vol.38 (18), p.5443-5463

2020

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Theoretical investigations on the molecular structure, vibrational spectra, thermodynamics, HOMO–LUMO, NBO analyses and paramagnetic susceptibility properties of p-(p-hydroxyphenoxy)benzoic acid

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014, Vol.121, p.575-585

2014

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6-Aminouracil: Geometries and spectra in the isolated state and in the solid state simulation. A comparison with 5-aminouracil

Journal of molecular structure, 2016-03, Vol.1108, p.482-495

2016

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Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid)

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2011-05, Vol.78 (5), p.1437-1444

2011

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Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-03, Vol.138, p.723-735

2015

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FT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-02, Vol.136, p.464-472

2015

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Structural features of the 2-amino-5-nitrobenzophenone by means of vibrational spectroscopy HF and DFT, first order hyperpolarizability, NBO, HOMO–LUMO and theromodynamic properties

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-01, Vol.118, p.835-846

2014

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Effect of the sulphur atom on geometry and spectra of the biomolecule 2-thiouracil and in the WC base pair 2-thiouridine-adenosine. Influence of water in the first hydration shell

Journal of biomolecular structure & dynamics, 2018-04, Vol.36 (5), p.1225-1254

2018

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FT-IR and FT-Raman spectra of 6-chlorouracil: Molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-09, Vol.130, p.653-668

2014

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Vibrational characterization of E102 food additive by Raman and surface-enhanced Raman spectroscopy and theoretical studies

Journal of Raman spectroscopy, 2005-06, Vol.36 (6-7), p.657-666

2005

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The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2013-07, Vol.111, p.104-122

2013

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Z-scan measurements of the third-order optical nonlinearities and vibrational spectral studies by DFT computations on azo dye 1-(2-Methylphenylazo)-2-napthol

Optics and laser technology, 2017-12, Vol.97, p.390-399

2017

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Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-05, Vol.126, p.170-177

2014

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Novel processing of polyhydroxybutyrate with micro- to nanofibrillated cellulose and effect of fiber morphology on crystallization behaviour of composites

Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes

Structural changes linked to proton translocation by subunit c of the ATP synthase

Quantum chemical predictions of the vibrational spectra of polyatomic molecules.: The uracil molecule and two derivatives

3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra

Inactivation of Bacillus anthracis and Bacillus atrophaeus spores on different surfaces with ultraviolet light produced with a low‐pressure mercury vapor lamp or light emitting diodes

Third-order optical nonlinearities of 1,5-Diaminoanthraquinone for optical limiting application

Base pairs with 4-amino-3-nitrobenzonitrile: comparison with the natural WC pairs. Dimer and tetramer forms, Infrared and Raman spectra, and several proposed antiviral modified nucleosides

Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile

Base pairs with 5-chloroorotic acid and comparison with the natural nucleobase. Structural and spectroscopic study, and three suggested antiviral modified nucleosides

Vibrational spectra, tautomerism and thermodynamics of anticarcinogenic drug: 5-Fluorouracil

FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine

Effect of bromine atom on the different tautomeric forms of microhydrated 5-bromouracil, in the DNA:RNA microhelix and in the interaction with human proteins

Theoretical investigations on the molecular structure, vibrational spectra, thermodynamics, HOMO–LUMO, NBO analyses and paramagnetic susceptibility properties of p-(p-hydroxyphenoxy)benzoic acid

6-Aminouracil: Geometries and spectra in the isolated state and in the solid state simulation. A comparison with 5-aminouracil

Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid)

Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid

FT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study

Structural features of the 2-amino-5-nitrobenzophenone by means of vibrational spectroscopy HF and DFT, first order hyperpolarizability, NBO, HOMO–LUMO and theromodynamic properties

Effect of the sulphur atom on geometry and spectra of the biomolecule 2-thiouracil and in the WC base pair 2-thiouridine-adenosine. Influence of water in the first hydration shell

FT-IR and FT-Raman spectra of 6-chlorouracil: Molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil

Vibrational characterization of E102 food additive by Raman and surface-enhanced Raman spectroscopy and theoretical studies

The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state

Z-scan measurements of the third-order optical nonlinearities and vibrational spectral studies by DFT computations on azo dye 1-(2-Methylphenylazo)-2-napthol

Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate

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