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Near-Infrared Spectroscopy in Bio-Applications

Molecules (Basel, Switzerland), 2020-06, Vol.25 (12), p.2948

2020

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Biomolecular and bioanalytical applications of infrared spectroscopy – A review

Analytica chimica acta, 2020-10, Vol.1133, p.150-177

2020

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Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments

Frontiers in chemistry, 2019-02, Vol.7, p.48-48

2019

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NIR spectroscopy of natural medicines supported by novel instrumentation and methods for data analysis and interpretation

Journal of pharmaceutical and biomedical analysis, 2021-01, Vol.193, p.113686-113686, Article 113686

2021

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In silico NIR spectroscopy – A review. Molecular fingerprint, interpretation of calibration models, understanding of matrix effects and instrumental difference

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2022-10, Vol.279, p.121438, Article 121438

2022

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Spectra-structure correlations in NIR region of polymers from quantum chemical calculations. The cases of aromatic ring, C=O, C≡N and C-Cl functionalities

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021-12, Vol.262, p.120085, Article 120085

2021

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ATR-far-ultraviolet spectroscopy in the condensed phase—The present status and future perspectives

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021-05, Vol.253, p.119549, Article 119549

2021

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Current and future research directions in computer-aided near-infrared spectroscopy: A perspective

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021-06, Vol.254, p.119625, Article 119625

2021

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Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-05, Vol.197, p.176-184

2018

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Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.5882

2022

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Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations

Molecules (Basel, Switzerland), 2021-08, Vol.26 (17), p.5212

2021

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Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models

Applied spectroscopy, 2021-08, Vol.75 (8), p.1022-1032

2021

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Carbonyl stretching band in amides as Lorentz oscillator. Insights into anharmonicity and local environment in the liquid phase from NIR and MIR spectra of N-methylformamide and di-N,N-methylformamide

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2025-01, Vol.324, p.124954, Article 124954

2025

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Advances in Near-Infrared Spectroscopy and Related Computational Methods

Molecules (Basel, Switzerland), 2019-11, Vol.24 (23), p.4370

2019

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Principles and Applications of Miniaturized Near‐Infrared (NIR) Spectrometers

Chemistry : a European journal, 2021-01, Vol.27 (5), p.1514-1532

2021

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State of water in various environments: Aliphatic ketones. MIR/NIR spectroscopic, dielectric and theoretical studies

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2023-12, Vol.302, p.123057, Article 123057

2023

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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, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-05, Vol.123 (20), p.4431-4442

2019

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Vibrational coupling to hydration shell – Mechanism to performance enhancement of qualitative analysis in NIR spectroscopy of carbohydrates in aqueous environment

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020-08, Vol.237, p.118359, Article 118359

2020

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Interpretation of the Ã ← X[combining tilde] transition of hydrated protons in aqueous solutions observed in the far-UV region with quantum chemical calculations

Physical chemistry chemical physics : PCCP, 2017-08, Vol.19 (32), p.21490-21499

2017

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Soft confinement of water in aliphatic alcohols: MIR/NIR spectroscopic and DFT studies

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024-12, Vol.323, p.124851, Article 124851

2024

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Temperature Drift of Conformational Equilibria of Butyl Alcohols Studied by Near-Infrared Spectroscopy and Fully Anharmonic DFT

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (9), p.1950-1961

2017

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Handling of uncertainty due to interference fringe in FT-NIR transmittance spectroscopy — Performance comparison of interference elimination techniques using glucose-water system

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-05, Vol.197, p.208-215

2018

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NIR Spectra Simulations by Anharmonic DFT-Saturated and Unsaturated Long-Chain Fatty Acids

The journal of physical chemistry. B, 2018-07, Vol.122 (27), p.6931-6944

2018

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Author Correction: Simulated NIR spectra as sensitive markers of the structure and interactions in nucleobases

Scientific reports, 2020-01, Vol.10 (1), p.902-902, Article 902

2020

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Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-05, Vol.121 (18), p.3437-3451

2017

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Near-Infrared Spectroscopy in Bio-Applications

Biomolecular and bioanalytical applications of infrared spectroscopy – A review

Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments

NIR spectroscopy of natural medicines supported by novel instrumentation and methods for data analysis and interpretation

In silico NIR spectroscopy – A review. Molecular fingerprint, interpretation of calibration models, understanding of matrix effects and instrumental difference

Spectra-structure correlations in NIR region of polymers from quantum chemical calculations. The cases of aromatic ring, C=O, C≡N and C-Cl functionalities

ATR-far-ultraviolet spectroscopy in the condensed phase—The present status and future perspectives

Current and future research directions in computer-aided near-infrared spectroscopy: A perspective

Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol

Investigation of Water Interaction with Polymer Matrices by Near-Infrared (NIR) Spectroscopy

Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations

Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models

Carbonyl stretching band in amides as Lorentz oscillator. Insights into anharmonicity and local environment in the liquid phase from NIR and MIR spectra of N-methylformamide and di-N,N-methylformamide

Advances in Near-Infrared Spectroscopy and Related Computational Methods

Principles and Applications of Miniaturized Near‐Infrared (NIR) Spectrometers

State of water in various environments: Aliphatic ketones. MIR/NIR spectroscopic, dielectric and theoretical studies

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

Vibrational coupling to hydration shell – Mechanism to performance enhancement of qualitative analysis in NIR spectroscopy of carbohydrates in aqueous environment

Interpretation of the Ã ← X[combining tilde] transition of hydrated protons in aqueous solutions observed in the far-UV region with quantum chemical calculations

Soft confinement of water in aliphatic alcohols: MIR/NIR spectroscopic and DFT studies

Temperature Drift of Conformational Equilibria of Butyl Alcohols Studied by Near-Infrared Spectroscopy and Fully Anharmonic DFT

Handling of uncertainty due to interference fringe in FT-NIR transmittance spectroscopy — Performance comparison of interference elimination techniques using glucose-water system

NIR Spectra Simulations by Anharmonic DFT-Saturated and Unsaturated Long-Chain Fatty Acids

Author Correction: Simulated NIR spectra as sensitive markers of the structure and interactions in nucleobases

Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations

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