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1.
Quantification of Silymarin in Silybi mariani fructus: Challenging the Analytical Performance of Benchtop vs. Handheld NIR Spectrometers on Whole Seeds.
Planta Med
; 88(1): 20-32, 2022 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-33434938
2.
Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase.
Chem Soc Rev
; 50(19): 10917-10954, 2021 Oct 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-34382961
3.
Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy.
Molecules
; 27(18)2022 Sep 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-36144616
4.
Principles and Applications of Miniaturized Near-Infrared (NIR) Spectrometers.
Chemistry
; 27(5): 1514-1532, 2021 Jan 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-32820844
5.
Insect Protein Content Analysis in Handcrafted Fitness Bars by NIR Spectroscopy. Gaussian Process Regression and Data Fusion for Performance Enhancement of Miniaturized Cost-Effective Consumer-Grade Sensors.
Molecules
; 26(21)2021 Oct 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-34770798
6.
Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations.
Molecules
; 26(17)2021 Aug 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-34500645
7.
Anharmonicity and Spectra-Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K3).
Molecules
; 26(22)2021 Nov 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-34833871
8.
Near-Infrared Spectroscopy in Bio-Applications.
Molecules
; 25(12)2020 Jun 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-32604876
9.
Advances in Near-Infrared Spectroscopy and Related Computational Methods.
Molecules
; 24(23)2019 Nov 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-31795360
10.
Spectra-Structure Correlations in Isotopomers of Ethanol (CX3CX2OX; X = H, D): Combined Near-Infrared and Anharmonic Computational Study.
Molecules
; 24(11)2019 Jun 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-31212669
11.
Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study.
Molecules
; 24(7)2019 Apr 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-30974741
12.
Xiaoli Chu, Yue Huang, Yong-Huan Yun, Xihui Bian: Chemometric methods in analytical spectroscopy technology.
Anal Bioanal Chem
; 415(12): 2147-2149, 2023 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-36932177
13.
Rydberg transitions as a probe for structural changes and phase transition at polymer surfaces: an ATR-FUV-DUV and quantum chemical study of poly(3-hydroxybutyrate) and its nanocomposite with graphene.
Phys Chem Chem Phys
; 20(13): 8859-8873, 2018 Mar 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-29542745
14.
Critical evaluation of spectral information of benchtop vs. portable near-infrared spectrometers: quantum chemistry and two-dimensional correlation spectroscopy for a better understanding of PLS regression models of the rosmarinic acid content in Rosmarini folium.
Analyst
; 142(3): 455-464, 2017 Jan 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-27975094
15.
Interpretation of the à â X[combining tilde] transition of hydrated protons in aqueous solutions observed in the far-UV region with quantum chemical calculations.
Phys Chem Chem Phys
; 19(32): 21490-21499, 2017 Aug 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-28762400
16.
Temperature Drift of Conformational Equilibria of Butyl Alcohols Studied by Near-Infrared Spectroscopy and Fully Anharmonic DFT.
J Phys Chem A
; 121(9): 1950-1961, 2017 Mar 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-28218851
17.
Spectroscopic and Quantum Mechanical Calculation Study of the Effect of Isotopic Substitution on NIR Spectra of Methanol.
J Phys Chem A
; 121(41): 7925-7936, 2017 Oct 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-28953406
18.
Influence of Non-fundamental Modes on Mid-infrared Spectra: Anharmonic DFT Study of Aliphatic Ethers.
J Phys Chem A
; 121(7): 1412-1424, 2017 Feb 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-28139932
19.
Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations.
J Phys Chem A
; 121(18): 3437-3451, 2017 May 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-28414469
20.
Critical Evaluation of NIR and ATR-IR Spectroscopic Quantifications of Rosmarinic Acid in Rosmarini folium Supported by Quantum Chemical Calculations.
Planta Med
; 83(12-13): 1076-1084, 2017 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-28388786