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Vibrational Raman optical activity calculations using London atomic orbitals
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Chapter 9 Vibrational Raman and Raman optical activity
inferred← citeshttps://doi.org/10.1016/s0167-6881(98)80050-5openalex-snapshot
Chapter 14 Applications and molecular structure
inferred← citeshttps://doi.org/10.1016/s0301-0104(98)00381-4openalex-snapshot
Ab initio theoretical optical rotations of small molecules
inferred← citeshttps://doi.org/10.1016/s0301-0104(99)00176-7openalex-snapshot
A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra
inferred← citeshttps://doi.org/10.1016/s1386-1425(98)00266-2openalex-snapshot
Calculating dipole and quadrupole polarizabilities relevant to surface enhanced Raman spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00970openalex-snapshot
The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00990openalex-snapshot
A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00644openalex-snapshot
Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00051openalex-snapshot
Orbital Analysis of Molecular Optical Activity Based on Configuration Rotatory Strength
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01127openalex-snapshot
Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00820openalex-snapshot
Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00628openalex-snapshot
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00488openalex-snapshot
Time-Dependent Formulation of Resonance Raman Optical Activity Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b05103openalex-snapshot
Conformational Effects on Specific Rotation: A Theoretical Study Based on the Sk Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02969openalex-snapshot
Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c08390openalex-snapshot
Investigation of the Robustness of Rayleigh Optical Activity for the Assignment of Absolute Configurations of Chiral Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09975openalex-snapshot
Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b02905openalex-snapshot
Ab Initio Excited-State Transient Raman Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b03320openalex-snapshot
New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c08370openalex-snapshot
Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b01500openalex-snapshot
First-Principles Predictions of Vibrational Raman Optical Activity of Globular Proteins
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b01756openalex-snapshot
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?
inferred← citeshttps://doi.org/10.1021/cr2002239openalex-snapshot
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
inferred← citeshttps://doi.org/10.1021/cr960017topenalex-snapshot
Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
inferred← citeshttps://doi.org/10.1021/ct600250wopenalex-snapshot
The Optical Rotation of Glucose Prototypes: A Local or a Global Property?
inferred← citeshttps://doi.org/10.1021/ct900506copenalex-snapshot
An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties
inferred← citeshttps://doi.org/10.1021/ja0211914openalex-snapshot
Conformational Effects on Optical Rotation. 3-Substituted 1-Butenes
inferred← citeshttps://doi.org/10.1021/ja973690oopenalex-snapshot
Theory-Assisted Determination of Absolute Stereochemistry for Complex Natural Products via Computation of Molar Rotation Angles
inferred← citeshttps://doi.org/10.1021/ja980838aopenalex-snapshot
Absolute Stereochemistry of Chiral Molecules from ab Initio Theoretical and Experimental Molecular Optical Rotations
inferred← citeshttps://doi.org/10.1021/jo026867sopenalex-snapshot
Assignment of the Molecular Absolute Configuration through the ab Initio Hartree−Fock Calculation of the Optical Rotation: Can the Circular Dichroism Data Help in Reducing Basis Set Requirements?
inferred← citeshttps://doi.org/10.1021/jo201598xopenalex-snapshot
Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy
inferred← citeshttps://doi.org/10.1021/jp0105138openalex-snapshot
Calculation of Optical Rotation Using Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp021030mopenalex-snapshot
Vibrational Raman and Raman Optical Activity Spectra of d -Lactic Acid, d -Lactate, and d -Glyceraldehyde: Ab Initio Calculations
inferred← citeshttps://doi.org/10.1021/jp026037iopenalex-snapshot
Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity
inferred← citeshttps://doi.org/10.1021/jp030889gopenalex-snapshot
Quantitative Determination of Conformer Populations: Assessment of Specific Rotation, Vibrational Absorption, and Vibrational Circular Dichroism in Substituted Butynes
inferred← citeshttps://doi.org/10.1021/jp031284nopenalex-snapshot
Rarefied Basis Sets for the Calculation of Optical Tensors. 1. The Importance of Gradients on Hydrogen Atoms for the Raman Scattering Tensor
inferred← citeshttps://doi.org/10.1021/jp037663yopenalex-snapshot
Conformational Effects on the Optical Rotation of Alanine and Proline
inferred← citeshttps://doi.org/10.1021/jp047053dopenalex-snapshot
Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol
inferred← citeshttps://doi.org/10.1021/jp047108bopenalex-snapshot
Optical Rotation Calculation of a Highly Flexible Molecule: The Case of Paraconic Acid
inferred← citeshttps://doi.org/10.1021/jp048117nopenalex-snapshot
Determining the Conformer Populations of ( R )-(+)-3-Methylcyclopentanone Using Vibrational Absorption, Vibrational Circular Dichroism, and Specific Rotation
inferred← citeshttps://doi.org/10.1021/jp052123hopenalex-snapshot
Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calculations
inferred← citeshttps://doi.org/10.1021/jp054283zopenalex-snapshot
Nonresonant Optical Activity of Isolated Organic Molecules
inferred← citeshttps://doi.org/10.1021/jp056443copenalex-snapshot
Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model
inferred← citeshttps://doi.org/10.1021/jp074187topenalex-snapshot
Low-Lying Electronic States of M3O9- and M3O92- (M = Mo, W)
inferred← citeshttps://doi.org/10.1021/jp074768iopenalex-snapshot
Benchmark Calculations on the Electron Detachment Energies of MO3- and M2O6- (M = Cr, Mo, W)
inferred← citeshttps://doi.org/10.1021/jp0756404openalex-snapshot
Relevance of the Electric-Dipole−Electric-Quadrupole Contribution to Raman Optical Activity Spectra
inferred← citeshttps://doi.org/10.1021/jp2055409openalex-snapshot
Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark
inferred← citeshttps://doi.org/10.1021/jp809210nopenalex-snapshot
Interpretation of Raman and Raman Optical Activity Spectra of a Flexible Sugar Derivative, the Gluconic Acid Anion
inferred← citeshttps://doi.org/10.1021/jp810182aopenalex-snapshot
Accurate Thermochemistry for Transition Metal Oxide Clusters
inferred← citeshttps://doi.org/10.1021/jp9025514openalex-snapshot
Molecule−Surface Orientational Averaging in Surface Enhanced Raman Optical Activity Spectroscopy
inferred← citeshttps://doi.org/10.1021/jp902828ropenalex-snapshot
Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β- d -glucopyranose
inferred← citeshttps://doi.org/10.1021/jp972299mopenalex-snapshot
Theoretical Study of Aqueous N-Acetyl- l -alanine N‘-Methylamide: Structures and Raman, VCD, and ROA Spectra
inferred← citeshttps://doi.org/10.1021/jp990697eopenalex-snapshot
Structural and Conformational Dependence of Optical Rotation Angles
inferred← citeshttps://doi.org/10.1021/jp993424sopenalex-snapshot
Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence
inferred← citeshttps://doi.org/10.1021/jz200108vopenalex-snapshot
Raman Optical Activity of Methyloxirane Gas and Liquid
inferred← citeshttps://doi.org/10.1021/ol0201714openalex-snapshot
Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory
inferred← citeshttps://doi.org/10.1038/nature05653openalex-snapshot
Absolute configuration of chirally deuterated neopentane
inferred← citeshttps://doi.org/10.1039/b310450hopenalex-snapshot
A stereochemical anomaly: the cyclised (R)-AMPA analogue (R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-carboxylic acid [(R)-5-HPCA] resembles (S)-AMPA at glutamate receptors
inferred← citeshttps://doi.org/10.1039/b618769mopenalex-snapshot
Finding a needle in a haystack: direct determination of vibrational signatures in complex systems
inferred← citeshttps://doi.org/10.1039/b815752aopenalex-snapshot
Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence
inferred← citeshttps://doi.org/10.1039/b919993dopenalex-snapshot
Chirality transition in the epoxidation of (−)-α-pinene and successive hydrolysis studied by Raman optical activity and DFT
inferred← citeshttps://doi.org/10.1039/b926658eopenalex-snapshot
Photolysis of HCOOH monomer and dimer in solid argon: Raman characterization of in situ formed molecular complexes
inferred← citeshttps://doi.org/10.1039/c003277hopenalex-snapshot
Formation and structure of the potassium complex of valinomycin in solution studied by Raman optical activity spectroscopy
inferred← citeshttps://doi.org/10.1039/c0cp01647kopenalex-snapshot
The ab initio calculation of molecular electric, magnetic and geometric properties
inferred← citeshttps://doi.org/10.1039/c3cp52362dopenalex-snapshot
First spectroscopic identification of pyrocarbonate for high CO2 flux membranes containing highly interconnected three dimensional ionic channels
inferred← citeshttps://doi.org/10.1039/c4an02357aopenalex-snapshot
Calculation of Raman optical activity spectra for vibrational analysis
inferred← citeshttps://doi.org/10.1039/c5cp02481aopenalex-snapshot
Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory
inferred← citeshttps://doi.org/10.1039/c5ra20186aopenalex-snapshot
New basis set for the prediction of the specific rotation in flexible biological molecules
inferred← citeshttps://doi.org/10.1039/c7cp01556aopenalex-snapshot
Establishing the link between fibril formation and Raman optical activity spectra of insulin
inferred← citeshttps://doi.org/10.1039/c8sc04120bopenalex-snapshot
X-ray Raman optical activity of chiral molecules
inferred← citeshttps://doi.org/10.1039/c9np00002jopenalex-snapshot
Applications of OR/ECD/VCD to the structure elucidation of natural products
inferred← citeshttps://doi.org/10.1039/d2cp05756eopenalex-snapshot
Molecular dynamics and Raman optical activity spectra reveal nucleotide conformation ratios in solution
inferred← citeshttps://doi.org/10.1063/1.1647515openalex-snapshot
Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions
inferred← citeshttps://doi.org/10.1063/1.1772352openalex-snapshot
Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane
inferred← citeshttps://doi.org/10.1063/1.1914769openalex-snapshot
Vibrational Raman optical activity as a mean for revealing the helicity of oligosilanes: A quantum chemical investigation
inferred← citeshttps://doi.org/10.1063/1.2032428openalex-snapshot
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory
inferred← citeshttps://doi.org/10.1063/1.2121587openalex-snapshot
Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model
inferred← citeshttps://doi.org/10.1063/1.2716660openalex-snapshot
Electronic circular dichroism spectra from the complex polarization propagator
inferred← citeshttps://doi.org/10.1063/1.2768533openalex-snapshot
Resonance vibrational Raman optical activity: A time-dependent density functional theory approach
inferred← citeshttps://doi.org/10.1063/1.2800024openalex-snapshot
Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: A theoretical study based on the complex polarization propagator approach
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