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A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical Anharmonicity
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inferred← citeshttps://doi.org/10.1021/acs.jpca.5b03241openalex-snapshot
Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b07585openalex-snapshot
Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2′-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b09489openalex-snapshot
Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b10067openalex-snapshot
Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03333openalex-snapshot
Exploring the Accuracy of Density Functionals for Anharmonic Vibrations of Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04470openalex-snapshot
Spectroscopic and Computational Study of Acetic Acid and Its Cyclic Dimer in the Near-Infrared Region
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09034openalex-snapshot
Anharmonicity in the Vibrational Spectra of Naphthalene and Naphthalene-d8: Experiment and Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b11734openalex-snapshot
Influence of Non-fundamental Modes on Mid-infrared Spectra: Anharmonic DFT Study of Aliphatic Ethers
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00646openalex-snapshot
Temperature Drift of Conformational Equilibria of Butyl Alcohols Studied by Near-Infrared Spectroscopy and Fully Anharmonic DFT
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b02060openalex-snapshot
Accurate Vibrational–Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b05768openalex-snapshot
Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b00403openalex-snapshot
Vibrational Optical Activity of Intermolecular, Overtone, and Combination Bands: 2-Chloropropionitrile and α-Pinene
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c02714openalex-snapshot
Far-IR Absorption of Neutral Polycyclic Aromatic Hydrocarbons (PAHs): Light on the Mechanism of IR–UV Ion Dip Spectroscopy
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.5c02217openalex-snapshot
Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6c01186openalex-snapshot
VPT2 Calculations of Vibrational Energies of CH 3 COOC 6 H 4 COOH Done in Seconds on a Laptop Using a Machine Learned Potential
inferred← citeshttps://doi.org/10.1021/acsphyschemau.5c00079openalex-snapshot
Spectroscopic Exploration of Squaraine Dyes: Molecular Characterization of Fundamental, Combination, and Overtone Bands
inferred← citeshttps://doi.org/10.1021/jacs.6b03014openalex-snapshot
Bottom-Up Synthesis of Soluble and Narrow Graphene Nanoribbons Using Alkyne Benzannulations
inferred← citeshttps://doi.org/10.1038/s41598-024-66669-8openalex-snapshot
Investigating the stability of aromatic carboxylic acids in hydrated magnesium sulfate under UV irradiation to assist detection of organics on Mars
inferred← citeshttps://doi.org/10.1039/c5cp07386copenalex-snapshot
Reliable vibrational wavenumbers for CO and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases
inferred← citeshttps://doi.org/10.1039/c6cp00841kopenalex-snapshot
Tuning of dye optical properties by environmental effects: a QM/MM and experimental study
inferred← citeshttps://doi.org/10.1039/c6cp00924gopenalex-snapshot
A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols
inferred← citeshttps://doi.org/10.1039/c7cp03957copenalex-snapshot
The VN 3 H defect in diamond: a quantum-mechanical characterization
inferred← citeshttps://doi.org/10.1039/c7cs00358gopenalex-snapshot
Combined solid-state NMR, FT-IR and computational studies on layered and porous materials
inferred← citeshttps://doi.org/10.1039/c8cp04629hopenalex-snapshot
State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: hints on its detection in space
inferred← citeshttps://doi.org/10.1039/c8cp06514dopenalex-snapshot
Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable
inferred← citeshttps://doi.org/10.1039/c8fd00094hopenalex-snapshot
Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light
inferred← citeshttps://doi.org/10.1039/c9cp00437hopenalex-snapshot
Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study
inferred← citeshttps://doi.org/10.1039/c9cp01622hopenalex-snapshot
Photodynamics of alternative DNA base isoguanine
inferred← citeshttps://doi.org/10.1039/c9cp05070aopenalex-snapshot
Conformational isomerizations triggered by vibrational excitation of second stretching overtones
inferred← citeshttps://doi.org/10.1039/c9cp06373kopenalex-snapshot
Vibrations of the guanine–cytosine pair in chloroform: an anharmonic computational study
inferred← citeshttps://doi.org/10.1039/d1cp02342jopenalex-snapshot
Impact of fluorination and chlorination on the electronic structure, topology and in-plane ring normal modes of pyridines
inferred← citeshttps://doi.org/10.1039/d2cp04782aopenalex-snapshot
Matrix-isolation and cryosolution-VCD spectra of α-pinene as benchmark for anharmonic vibrational spectra calculations
inferred← citeshttps://doi.org/10.1039/d4cp02899fopenalex-snapshot
Observation of metastable structures of the ethylene glycol–water dimer in helium nanodroplets
inferred← citeshttps://doi.org/10.1039/d4cp03394aopenalex-snapshot
Anharmonicity and vibrational Stark fields in phosphinic acid dimers
inferred← citeshttps://doi.org/10.1051/0004-6361/201935631openalex-snapshot
Anharmonicity in the mid-infrared spectra of polycyclic aromatic hydrocarbons: molecular beam spectroscopy and calculations
inferred← citeshttps://doi.org/10.1063/1.4990437openalex-snapshot
Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification
inferred← citeshttps://doi.org/10.1063/1.4995440openalex-snapshot
Vibrational self-consistent field theory using optimized curvilinear coordinates
inferred← citeshttps://doi.org/10.1063/1.5039147openalex-snapshot
Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene
inferred← citeshttps://doi.org/10.1063/1.5042059openalex-snapshot
Calculation of vibrational spectroscopic and geometrical characteristics of the [F(HF)2]− and [F(DF)2]− complexes using the second-order vibrational perturbation theory and a 6D variational method
inferred← citeshttps://doi.org/10.1063/5.0196634openalex-snapshot
Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics
inferred← citeshttps://doi.org/10.1063/5.0236630openalex-snapshot
On the NH stretch ν1 band of methyleneimine CH2NH
inferred← citeshttps://doi.org/10.1080/00268976.2015.1085109openalex-snapshot
Vibrational second-order perturbation theory (VPT2) using local monomer normal modes
inferred← citeshttps://doi.org/10.1080/00268976.2017.1321153openalex-snapshot
Raman spectral calculation by vibrational coupled-cluster method in bosonic representation
inferred← citeshttps://doi.org/10.1080/00268976.2020.1811908openalex-snapshot
High-resolution infrared spectroscopy of naphthalene and acenaphthene dimers
inferred← citeshttps://doi.org/10.1080/1536383x.2021.1882429openalex-snapshot
Virtual vibrational spectrometer for sp2 carbon clusters. 1. Polycyclic benzenoid-fused hydrocarbons
inferred← citeshttps://doi.org/10.1089/ast.2023.0088openalex-snapshot
Undecanoic Acid and L-Phenylalanine in Vermiculite: Detection, Characterization, and UV Degradation Studies for Biosignature Identification on Mars
inferred← citeshttps://doi.org/10.1093/mnras/stad1717openalex-snapshot
High-throughput quantum chemistry: empowering the search for molecular candidates behind unknown spectral signatures in exoplanetary atmospheres
inferred← citeshttps://doi.org/10.1103/physreva.96.062709openalex-snapshot
Mode coupling and multiquantum vibrational excitations in Feshbach-resonant positron annihilation in molecules
inferred← citeshttps://doi.org/10.1134/s0030400x19040052openalex-snapshot
Isotope Effects in the Spectra of Hydrogen-Bonded Complexes. Experimental and Theoretical Study of an IR Absorption Spectrum of the (12CH3)$$_{2}^{{13}}$$CO…HF Complex
inferred← citeshttps://doi.org/10.1134/s0030400x19080083openalex-snapshot
Calculation of Vibrational Parameters of an Electride-Like Molecule Li4C4H2N2 and the Pyridazine Molecule C4H4N2
inferred← citeshttps://doi.org/10.1134/s0030400x2008010xopenalex-snapshot
Isotope Effects in the Spectra of Hydrogen-Bonded Complexes. Anharmonic Calculations of Isotopologues of the [F(HF)2]– Complex
inferred← citeshttps://doi.org/10.20944/preprints202003.0172.v1openalex-snapshot
UV Irradiation and Near Infrared Characterization of Laboratory Mars Soil Analog Samples: the case of Phthalic Acid, Adenosine 5’-Monophosphate, L-Glutamic Acid and L-Phenylalanine Adsorbed onto the Clay Mineral Montmorillonite in the Presence of Magnesium Perchlorate
inferred← citeshttps://doi.org/10.21883/os.2023.03.55380.4572-22openalex-snapshot
Изотопные эффекты в спектрах комплексов с водородными связями. Расчет колебательных спектров поглощения димеров (D-=SUB=-2-=/SUB=-CO)-=SUB=-2-=/SUB=- и D-=SUB=-2-=/SUB=-CO·sDF и тримеров D-=SUB=-2-=/SUB=-CO·s(DF)-=SUB=-2-=/SUB=- и (D-=SUB=-2-=/SUB=-CO)_2·sDF
inferred← citeshttps://doi.org/10.21883/os.2023.07.56123.5259-23openalex-snapshot
Расчет структуры и инфракрасных спектров поглощения водородно связанных комплексов метилформиата с фтористым водородом
inferred← citeshttps://doi.org/10.26181/60bf1f4f9ea2dopenalex-snapshot
Computational Infrared Spectroscopy of 958 Phosphorus-Bearing Molecules
inferred← citeshttps://doi.org/10.3389/fchem.2024.1439194openalex-snapshot
Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case
inferred← citeshttps://doi.org/10.3389/fspas.2020.539289openalex-snapshot
UV Irradiation and Near Infrared Characterization of Laboratory Mars Soil Analog Samples
inferred← citeshttps://doi.org/10.3389/fspas.2021.665232openalex-snapshot
Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)
inferred← citeshttps://doi.org/10.3389/fspas.2021.757007openalex-snapshot
Identification of DNA Bases and Their Cations in Astrochemical Environments: Computational Spectroscopy of Thymine as a Test Case
inferred← citeshttps://doi.org/10.3390/molecules29010177openalex-snapshot
Beryllium Dimer Reactions with Acetonitrile: Formation of Strong Be−Be Bonds
inferred← citeshttps://doi.org/10.3390/nano12234209openalex-snapshot
Digital Twins Solve the Mystery of Raman Spectra of Parental and Reduced Graphene Oxides
inferred← citeshttps://doi.org/10.3390/nano13101648openalex-snapshot
A Neoteric View of sp2 Amorphous Carbon
inferred← citeshttps://doi.org/10.3847/1538-3881/aa7d54openalex-snapshot
Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life
inferred← citeshttps://doi.org/10.48550/arxiv.2008.08645openalex-snapshot
Virtual spectrometer for radicals vibrations. 1. Polyacenes and fullerenes
inferred← citeshttps://doi.org/10.70675/c8b95ba0zee89z4c62za794z99f3e44851f6openalex-snapshot
Assessment of the habitability of Mars' surface through the inventory of organic matter with the SAM (MSL mission) and MOMA (Exomars mission) space experiments
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