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DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers

https://doi.org/10.1515/psr-2017-0184

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inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01105openalex-snapshot

Photochromism of a Spiropyran in Low-Temperature Matrices: Unprecedented Bidirectional Switching between a Merocyanine and an Allene Intermediate

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c04025openalex-snapshot

Revisiting the IR Spectra of H 2 S in an Argon Matrix: Identification of (H 2 S) n ( n ≤ 4) Clusters via the Spectral Assignment of ν S–H Transitions

inferred← citeshttps://doi.org/10.1021/acs.jpca.5c04844openalex-snapshot

Evaluation of Density Functionals for Si–O–C–H Molecule Thermochemistry

inferred← citeshttps://doi.org/10.1021/acs.jpca.5c06253openalex-snapshot

Analyzing Spectral Similarities for Structural Identification Using a New Benchmark Database

inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c01901openalex-snapshot

Anion Effects on the Interfacial Structure and Bulk Physical Properties in Choline-Based Hydrogen-Bonded Electrolytes

inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c01700openalex-snapshot

After 50 Years of Vibrational Circular Dichroism Spectroscopy: Challenges and Opportunities of Increasingly Accurate and Complex Experiments and Computations

inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c02899openalex-snapshot

Charge Transfer-Induced Weakening of Vibronic Coupling for Single Terrylene Molecules Adsorbed onto Hexagonal Boron Nitride

inferred← citeshttps://doi.org/10.1021/acsnano.3c10746openalex-snapshot

Combined Surface-Enhanced Raman and Infrared Absorption Spectroscopies for Streamlined Chemical Detection of Polycyclic Aromatic Hydrocarbon-Derived Compounds

inferred← citeshttps://doi.org/10.1063/5.0144344openalex-snapshot

Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy

inferred← citeshttps://doi.org/10.1063/5.0152838openalex-snapshot

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

inferred← citeshttps://doi.org/10.1080/07391102.2019.1704878openalex-snapshot

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

inferred← citeshttps://doi.org/10.1080/07391102.2023.2226738openalex-snapshot

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

inferred← citeshttps://doi.org/10.1149/1945-7111/ac7082openalex-snapshot

Electro–Oxidation of Nitroxide Radicals: Adsorption–Mediated Charge Transfer Probed Using SERS and Potentiometry

inferred← citeshttps://doi.org/10.21597/jist.1160050openalex-snapshot

New Pd(II)PPh3 Complex Bearing Meta-Cyanobenzyl-Substituted NHC: Crystal Structure and Computational Studies

inferred← citeshttps://doi.org/10.22541/au.160564149.95878044/v1openalex-snapshot

Assessing the effects of Sunlight on the Photooxidation of Tropical Oils

inferred← citeshttps://doi.org/10.2298/jsc211003087kopenalex-snapshot

Formation of intermediate gas-liquid system in aromatics’ thin layers

inferred← citeshttps://doi.org/10.26565/2312-4334-2023-1-26openalex-snapshot

The Computational Investigation of IR and UV-Vis Spectra of 2-isopropyl-5-methyl-1,4-benzoquinone Using DFT and HF Methods

inferred← citeshttps://doi.org/10.3389/fchem.2024.1450106openalex-snapshot

Molecular properties of a triazole–Ce(III) complex with antioxidant activity: structure, spectroscopy, and relationships with related derivatives. Influence of the ligands in the complex

inferred← citeshttps://doi.org/10.3389/fenrg.2021.725010openalex-snapshot

Energetics of Li+ Coordination with Asymmetric Anions in Ionic Liquids by Density Functional Theory

inferred← citeshttps://doi.org/10.3389/fmolb.2022.905306openalex-snapshot

Photoactivation of a Mechanosensitive Channel

inferred← citeshttps://doi.org/10.3390/antiox12101872openalex-snapshot

Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity

inferred← citeshttps://doi.org/10.3390/atmos13081256openalex-snapshot

Atmospheric Degradation of Two Hydrofluoroketones: Theoretical Rate Constants for the Gas-Phase OH-Oxidation of HFK-447mcc and HFK-465mc

inferred← citeshttps://doi.org/10.3390/ijms20112846openalex-snapshot

Investigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation

inferred← citeshttps://doi.org/10.3390/ijms21030874openalex-snapshot

Degradation of Human Serum Albumin by Infrared Free Electron Laser Enhanced by Inclusion of a Salen-Type Schiff Base Zn (II) Complex

inferred← citeshttps://doi.org/10.3390/ijms25147964openalex-snapshot

Effect of Lanthanide Ions and Triazole Ligands on the Molecular Properties, Spectroscopy and Pharmacological Activity

inferred← citeshttps://doi.org/10.3390/molecules28093649openalex-snapshot

Benchmarking First-Principles Reaction Equilibrium Composition Prediction

inferred← citeshttps://doi.org/10.3390/molecules28124638openalex-snapshot

Harmonic Vibrational Frequency Simulation of Pharmaceutical Molecules via a Novel Multi-Molecular Fragment Interception Method

inferred← citeshttps://doi.org/10.3390/molecules30030559openalex-snapshot

The Effect of Sulphur Atom on the Structure of Biomolecule 2-Thiocytosine in the Gas-Phase, Solid-State, and Hydrated Forms and in DNA–DNA Microhelices as Compared to Canonical Ones

inferred← citeshttps://doi.org/10.46991/pysu:b/2022.56.3.185openalex-snapshot

PREDICTION OF DIPROPYL SULFONE PROPERTIES BY DENSITY FUNCTIONAL THEORY METHODS: CONFORMATIONAL ANALYSIS AND SIMULATED IR SPECTRUM

inferred← citeshttps://doi.org/10.5562/cca3820openalex-snapshot

Experimental and Theoretical IR Spectra of 2-Nitrosopyridines

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