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Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies
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A systematic preparation of new contracted Gaussian‐type orbital sets. III. Second‐row atoms from Li through ne
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Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
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Optimization of parameters for semiempirical methods I. Method
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Optimization of parameters for semiempirical methods II. Applications
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Mathematical Frontiers in Computational Chemical Physics
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Molecular Spectra and Molecular Structure
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The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges
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Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
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Ab initio molecular orbital theory
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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A fifth-order perturbation comparison of electron correlation theories
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Toward reliable adiabatic connection models free from adjustable parameters
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RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
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Applications of density functional theory approaching chemical accuracy to the study of typical carbon-carbon and carbon-hydrogen bonds
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An accurate density functional method for the study of magnetic properties: the PBE0 model
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Ab initio molecular orbital theory
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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
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Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics
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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
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The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
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Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ
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Efficient Diffuse Basis Sets for Density Functional Theory
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Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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Infrared and Raman Spectra of Polyatomic Molecules.
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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
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Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
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Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3
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Small Representative Benchmarks for Thermochemical Calculations
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New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p)
inferredcites →https://doi.org/10.1021/jp045847mopenalex-snapshot
The 6-31B(d) Basis Set and the BMC-QCISD and BMC-CCSD Multicoefficient Correlation Methods
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Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
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Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics
inferredcites →https://doi.org/10.1021/jp049908sopenalex-snapshot
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
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Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations
inferredcites →https://doi.org/10.1021/jp050536copenalex-snapshot
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
inferredcites →https://doi.org/10.1021/jp0518052openalex-snapshot
A Computational Study of the Thermochemistry of Bromine- and Iodine-Containing Methanes and Methyl Radicals
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Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies
inferredcites →https://doi.org/10.1021/jp052793nopenalex-snapshot
Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies
inferredcites →https://doi.org/10.1021/jp0539223openalex-snapshot
Density Functionals for Inorganometallic and Organometallic Chemistry
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Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
inferredcites →https://doi.org/10.1021/jp811054nopenalex-snapshot
Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
inferredcites →https://doi.org/10.1021/jp960976ropenalex-snapshot
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
inferredcites →https://doi.org/10.1021/jp9900382openalex-snapshot
Optimized Parameters for Scaling Correlation Energy
inferredcites →https://doi.org/10.1039/b101631hopenalex-snapshot
Glyoxal studied with ‘Multimode’, explicit large amplitude motion and anharmonicity
inferredcites →https://doi.org/10.1039/b416937aopenalex-snapshot
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
inferredcites →https://doi.org/10.1039/b508541aopenalex-snapshot
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
inferredcites →https://doi.org/10.1039/b810189bopenalex-snapshot
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
inferredcites →https://doi.org/10.1063/1.1367373openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
inferredcites →https://doi.org/10.1063/1.1476309openalex-snapshot
New exchange-correlation density functionals: The role of the kinetic-energy density
inferredcites →https://doi.org/10.1063/1.1490923openalex-snapshot
Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory
inferredcites →https://doi.org/10.1063/1.1626543openalex-snapshot
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
inferredcites →https://doi.org/10.1063/1.1637580openalex-snapshot
Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
inferredcites →https://doi.org/10.1063/1.1668634openalex-snapshot
Assessment and validation of a screened Coulomb hybrid density functional
inferredcites →https://doi.org/10.1063/1.1677527openalex-snapshot
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
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Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
inferredcites →https://doi.org/10.1063/1.1760074openalex-snapshot
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
inferredcites →https://doi.org/10.1063/1.1774975openalex-snapshot
Development of density functionals for thermochemical kinetics
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HEAT: High accuracy extrapolated ab initio thermochemistry
inferredcites →https://doi.org/10.1063/1.1824881openalex-snapshot
Anharmonic vibrational properties by a fully automated second-order perturbative approach
inferredcites →https://doi.org/10.1063/1.2061227openalex-snapshot
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
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Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
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Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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Influence of the exchange screening parameter on the performance of screened hybrid functionals
inferredcites →https://doi.org/10.1063/1.2436891openalex-snapshot
Experimental Vibrational Zero-Point Energies: Diatomic Molecules
inferredcites →https://doi.org/10.1063/1.2817618openalex-snapshot
A simple and efficient CCSD(T)-F12 approximation
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Systematic optimization of long-range corrected hybrid density functionals
inferredcites →https://doi.org/10.1063/1.2912068openalex-snapshot
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
inferredcites →https://doi.org/10.1063/1.3054300openalex-snapshot
Simplified CCSD(T)-F12 methods: Theory and benchmarks
inferredcites →https://doi.org/10.1063/1.3086931openalex-snapshot
Uncertainties in scaling factors forab initiovibrational zero-point energies
inferredcites →https://doi.org/10.1063/1.3185673openalex-snapshot
Can short-range hybrids describe long-range-dependent properties?
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A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
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Quadratic configuration interaction. A general technique for determining electron correlation energies
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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Simple perturbation theory estimates of equilibrium constants from force fields
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Concerning zero-point vibrational energy corrections to electronic energies
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
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On the performance of large Gaussian basis sets for the computation of total atomization energies
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Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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Density-functional thermochemistry. III. The role of exact exchange
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The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion
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Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
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General method for removing resonance singularities in quantum mechanical perturbation theory
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Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
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Optimized density functionals from the extended G2 test set
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Removing resonance effects from quantum mechanical vibrational partition functions obtained from perturbation theory
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A novel form for the exchange-correlation energy functional
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Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
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Harmonic vibrational frequency scaling factors for the new NDDO Hamiltonians: RM1 and PM6
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Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies
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The Energy Levels of a Rotating Vibrator
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Generalized gradient approximation for the exchange-correlation hole of a many-electron system
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Generalized Gradient Approximation Made Simple
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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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Nobel Lecture: Quantum chemical models
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Electronic Spectra
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inferred← citeshttps://doi.org/10.1002/asia.201501204openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/asia.202001228openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/asia.202300063openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cbdv.202500121openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cctc.201901105openalex-snapshot
Multistep Reaction Pathway for CO2 Reduction on Hydride‐Capped Si Nanosheets
inferred← citeshttps://doi.org/10.1002/chem.201101129openalex-snapshot
On the Determination of the Stereochemistry of Semisynthetic Natural Product Analogues using Chiroptical Spectroscopy: Desulfurization of Epidithiodioxopiperazine Fungal Metabolites
inferred← citeshttps://doi.org/10.1002/chem.201304711openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201402788openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201404481openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201405129openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201603231openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201700340openalex-snapshot
Improved Infrared Spectra Prediction by DFT from a New Experimental Database
inferred← citeshttps://doi.org/10.1002/chem.201900316openalex-snapshot
Metal‐Free Electrochemical Reduction of Carbon Dioxide Mediated by Cyclic(Alkyl)(Amino) Carbenes
inferred← citeshttps://doi.org/10.1002/chem.201905273openalex-snapshot
Is There a Single Ideal Parameter for Halogen‐Bonding‐Based Lewis Acidity?
inferred← citeshttps://doi.org/10.1002/chem.202403729openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.202500130openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.202503540openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cjce.24662openalex-snapshot
Synthesis and dissolution behaviour of nateglinide‐nicotinamide cocrystals by simple slurry crystallization
inferred← citeshttps://doi.org/10.1002/cjoc.201300204openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmtd.202200044openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.201100050openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.201600586openalex-snapshot
Herringbone Pattern and CH–π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1002/cphc.201700339openalex-snapshot
Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation
inferred← citeshttps://doi.org/10.1002/cphc.202000041openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202000194openalex-snapshot
The Reaction of Sulfur Dioxide Radical Cation with Hydrogen and its Relevance in Solar Geoengineering Models
inferred← citeshttps://doi.org/10.1002/cphc.202100121openalex-snapshot
Lantern‐Type Divanadium Complexes with Bridging Ligands: Short Metal−Metal Bonds with High Multiple Bond Orders
inferred← citeshttps://doi.org/10.1002/cphc.202200309openalex-snapshot
Guest‐Host Raman under Liquid Nitrogen Spectroscopy for the Acquisition of Improved Vibrational Spectra of Solids
inferred← citeshttps://doi.org/10.1002/cphc.202200373openalex-snapshot
Non‐physical Species in Chemical Kinetic Models: A Case Study of Diazenyl Hydroxy and Diazenyl Peroxide**
inferred← citeshttps://doi.org/10.1002/cphc.202200759openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202300511openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202300515openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202300665openalex-snapshot
Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O 2 /NOx
inferred← citeshttps://doi.org/10.1002/cphc.202400377openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202400547openalex-snapshot
Harmonic Scale Factors of Fundamental Transitions for Dispersion‐corrected Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1002/cphc.202500085openalex-snapshot
Vibrational Partition Functions from Bond Order and Populations Relationships
inferred← citeshttps://doi.org/10.1002/cphc.202500701openalex-snapshot
SH···S H‐Bonded Ethanethiol Clusters in Cold Argon and Nitrogen Matrices: An IR Spectroscopic Study
inferred← citeshttps://doi.org/10.1002/cphc.202500844openalex-snapshot
Fragmentation Pathways of Diaminomaleonitrile: Automated Discovery and High‐Level Energetics Under Laser‐Driven Conditions
inferred← citeshttps://doi.org/10.1002/cplu.201600462openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cplu.202100238openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cplu.202400055openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cplu.202500432openalex-snapshot
CF 2 ‐Driven Regioselectivity in C 70 Hydrogenation
inferred← citeshttps://doi.org/10.1002/cssc.202402273openalex-snapshot
Aprotic Electrolytes Beyond Organic Carbonates: Transport Properties of LiTFSI Solutions in S‐Based Solvents
inferred← citeshttps://doi.org/10.1002/ejic.201300081openalex-snapshot
Electronic Elements Governing the Binding of Small Molecules to a [Fe]‐Hydrogenase Mimic
inferred← citeshttps://doi.org/10.1002/ejic.202000897openalex-snapshot
Iron‐Iron Bond Lengths and Bond Orders in Diiron Lantern‐Type Complexes with High Spin Ground States
inferred← citeshttps://doi.org/10.1002/ejic.202100442openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ejic.202300343openalex-snapshot
Accessibility of Lithium Cations in VSH‐2 Zeotype: Structural Effects and Formation of Protonated Water Clusters
inferred← citeshttps://doi.org/10.1002/ejoc.201600995openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ejoc.202100044openalex-snapshot
Noncovalent Interactions between Stacked Arenes in 1,8‐Bis‐(1‐naphthyl)‐naphthalenes
inferred← citeshttps://doi.org/10.1002/jcc.21811openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.22918openalex-snapshot
thermocalc — A poor man's approach to computational thermochemistry
inferred← citeshttps://doi.org/10.1002/jcc.23020openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.23073openalex-snapshot
Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets
inferred← citeshttps://doi.org/10.1002/jcc.23461openalex-snapshot
Multi‐level quantum monte Carlo wave functions for complex reactions: The decomposition of α‐hydroxy‐dimethylnitrosamine
inferred← citeshttps://doi.org/10.1002/jcc.24019openalex-snapshot
Ab initio/GIAO‐CCSD(T) 13C NMR study of the rearrangement and dynamic aspects of rapidly equilibrating tertiary carbocations, C6 and C7
inferred← citeshttps://doi.org/10.1002/jcc.24286openalex-snapshot
Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids
inferred← citeshttps://doi.org/10.1002/jcc.26700openalex-snapshot
SEQCROW : A ChimeraX bundle to facilitate quantum chemical applications to complex molecular systems
inferred← citeshttps://doi.org/10.1002/jcc.27191openalex-snapshot
Reactions of a hydrogen atom with haloacetates in aqueous solutions: Computational evidence for proton‐coupled electron transfer and competing mechanisms
inferred← citeshttps://doi.org/10.1002/jcc.70229openalex-snapshot
Extensive TDDFT Benchmark Study of the Resonance Raman Spectra of Lumiflavin
inferred← citeshttps://doi.org/10.1002/jcc.70300openalex-snapshot
Accuracy and Scaling Factors of Non‐Empirical Double‐Hybrid Density Functionals for Harmonic and Fundamental Frequencies (And ZPVE)
inferred← citeshttps://doi.org/10.1002/jrs.3093openalex-snapshot
Raman spectroscopy of dipyrrins: nonresonant, resonant and surface‐enhanced cross‐sections and enhancement factors
inferred← citeshttps://doi.org/10.1002/jrs.4988openalex-snapshot
Theoretical study of normal Raman spectra and SERS of benzyl chloride and benzyl radical on silver electrodes
inferred← citeshttps://doi.org/10.1002/jrs.6061openalex-snapshot
Raman spectroscopic and quantum chemical investigation of the effects of trimethylamine N‐oxide on hydrated guanidinium and hydrogen‐bonded water networks
inferred← citeshttps://doi.org/10.1002/kin.21033openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21112openalex-snapshot
Theoretical Study of the Reaction of Carbonyl Oxide with Nitrogen Dioxide: CH2OO + NO2
inferred← citeshttps://doi.org/10.1002/kin.21154openalex-snapshot
Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom
inferred← citeshttps://doi.org/10.1002/kin.21388openalex-snapshot
Thermal decomposition of N2O near 900 K studied by FTIR spectrometry: Comparison of experimental and theoretical O(3P) formation kinetics
inferred← citeshttps://doi.org/10.1002/kin.21420openalex-snapshot
Semiclassical transition state theory/master equation kinetics of HO + CO: Performance evaluation
inferred← citeshttps://doi.org/10.1002/kin.21609openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21645openalex-snapshot
Theoretical kinetics investigations of the reaction HO + SO ↔ H + SO2 on an accurate full‐dimensional potential energy surface
inferred← citeshttps://doi.org/10.1002/kin.21706openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21779openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21781openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.21790openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/kin.70091openalex-snapshot
Kinetic Study on the Reaction of Phenylperoxy Radicals With Nitric Oxide
inferred← citeshttps://doi.org/10.1002/kin.70098openalex-snapshot
Chemical Kinetics of 2‐, 4‐, and 2,4‐Seleno‐Uracils at Low Temperatures: Tautomerizations and Rotamerizations on Inert Matrices
inferred← citeshttps://doi.org/10.1002/macp.201900389openalex-snapshot
How to Fight Kinetics in Complex Radical Polymerization Processes: Theoretical Case Study of Poly(divinyl ether‐alt‐maleic anhydride)
inferred← citeshttps://doi.org/10.1002/poc.4065openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.4175openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.4190openalex-snapshot
Computational investigation of KICl2 iodination of thiophene and its electron‐poor derivatives
inferred← citeshttps://doi.org/10.1002/poc.4269openalex-snapshot
Structural and physical properties of trichloroethylene under an external electric field
inferred← citeshttps://doi.org/10.1002/poc.4277openalex-snapshot
Theoretical research on molecular motors based on 4,5‐diazafluorenyl coordination motifs
inferred← citeshttps://doi.org/10.1002/poc.4554openalex-snapshot
Influence of external electric field on structure, spectra and various properties of 3‐Chlorothieno[2,3‐b]pyridine‐2‐carbonitrile using density functional theory
inferred← citeshttps://doi.org/10.1002/poc.4558openalex-snapshot
DFT investigations on the mechanisms and kinetics for the DMS + O3 reaction
inferred← citeshttps://doi.org/10.1002/prep.12078openalex-snapshot
Study and Characterization of Intermediates Used in the Production of the Oxidizer Ammonium Dinitramide
inferred← citeshttps://doi.org/10.1002/prep.202000104openalex-snapshot
The Electrolysis of Ammonium Dinitramide in Dimethyl Sulfoxide
inferred← citeshttps://doi.org/10.1002/prep.70109openalex-snapshot
Assessment of the Interaction between Ammonium Dinitramide and Isocyanurate Bonding Agents for Application on Technologies of Composite Solid Propellants
inferred← citeshttps://doi.org/10.1002/qua.24422openalex-snapshot
Bimolecular nature of boron trifluoride catalyzed glycosylation of a galactosyl donor: The role of the acceptor
inferred← citeshttps://doi.org/10.1002/qua.24586openalex-snapshot
Theoretical study of the vibrational frequencies of carbon disulfide
inferred← citeshttps://doi.org/10.1002/qua.24752openalex-snapshot
Molecule‐adapted basis sets optimized with a quantum Monte Carlo method
inferred← citeshttps://doi.org/10.1002/qua.25188openalex-snapshot
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
inferred← citeshttps://doi.org/10.1002/qua.25342openalex-snapshot
Initial reaction mechanism between HO· and bisphenol‐F: Conformational dependence and the role of nonbond interactions
inferred← citeshttps://doi.org/10.1002/qua.25497openalex-snapshot
DFT study of the acid‐catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives
inferred← citeshttps://doi.org/10.1002/qua.26886openalex-snapshot
Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals
inferred← citeshttps://doi.org/10.1002/qua.27034openalex-snapshot
Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO3 radical
inferred← citeshttps://doi.org/10.1002/qua.27098openalex-snapshot
Theoretical NMR and IR spectroscopic analyses of the preferred conformers of the neurotransmitter anandamide
inferred← citeshttps://doi.org/10.1002/qua.27331openalex-snapshot
Reactions of gas phase amino acids with the prevailing radicals in biomass thermal treatments
inferred← citeshttps://doi.org/10.1002/qua.27347openalex-snapshot
From the single‐structure to the multipath approaches: The reactions of the 2‐pentanone with H radical
inferred← citeshttps://doi.org/10.1002/qua.27489openalex-snapshot
Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules
inferred← citeshttps://doi.org/10.1002/qua.27516openalex-snapshot
Performance of Minnesota Functionals on Vibrational Frequency
inferred← citeshttps://doi.org/10.1002/qua.70107openalex-snapshot
The H‐Abstraction Reactions of n‐Hexanol by Ḣ , ĊH3 , ȮH and HȮ2 Radicals: Theoretical Calculations and Kinetic Modeling Study
inferred← citeshttps://doi.org/10.1002/rcm.9152openalex-snapshot
Tracking the deprotonation site of dehydroandrographolide with electrospray ionization mass spectrometry by deuteration
inferred← citeshttps://doi.org/10.1002/slct.201900006openalex-snapshot
A Dual Level Direct Dynamics Study for the Reaction of CF 2 =CHCF 3 (HFC‐ 1225 zc ) and CF 2 =CHCF 2 CF 3 (HFC‐ 1327 cz ) towards OH Radicals
inferred← citeshttps://doi.org/10.1002/slct.202100524openalex-snapshot
DFT Insight into the Kinetics and Mechanism of the OH . ‐Initiated Atmospheric Oxidation of Catechol: OH . Addition and Hydrogen Abstraction Pathways
inferred← citeshttps://doi.org/10.1002/slct.202300721openalex-snapshot
DFT Insight into the Kinetics and Mechanism of OH⋅‐Initiated Atmospheric Oxidation of Catechol: Addition of 3 ∑ g − O 2 and Isomerization of Peroxy Radicals
inferred← citeshttps://doi.org/10.1002/slct.202502979openalex-snapshot
Revisiting the Mechanism of the CH3C2H+CN Reaction on Titan's Atmosphere Conditions
inferred← citeshttps://doi.org/10.1002/slct.202504798openalex-snapshot
Theoretical Insights into the Reactivity of M2CAA with OH Radicals and the Fate of Resulting Alkoxy Intermediates
inferred← citeshttps://doi.org/10.1002/vjch.2019000110openalex-snapshot
Substituent effects on antioxidant activity of monosubstituted indole‐3‐carbinols: A DFT study
inferred← citeshttps://doi.org/10.1002/vjch.202200210openalex-snapshot
HO● ‐ initiated oxidation of isoleucine amino acid in the aqueous phase
inferred← citeshttps://doi.org/10.1002/wcms.1124openalex-snapshot
Computational methods for contemporary carbene chemistry
inferred← citeshttps://doi.org/10.1002/wcms.1249openalex-snapshot
A computational chemist's guide to accurate thermochemistry for organic molecules
inferred← citeshttps://doi.org/10.1002/wcms.1584openalex-snapshot
Meta‐analysis of uniform scaling factors for harmonic frequency calculations
inferred← citeshttps://doi.org/10.1002/wcms.70033openalex-snapshot
A Journey With THeSeuSS : Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids
inferred← citeshttps://doi.org/10.1007/978-3-030-01355-4_2openalex-snapshot
Scaling Procedures in Vibrational Spectroscopy
inferred← citeshttps://doi.org/10.1007/978-3-031-18104-7_20openalex-snapshot
Structural Functionalization of the Polymer Matrix in PVC-MWCNT Nanocomposites
inferred← citeshttps://doi.org/10.1007/978-3-031-47303-6_19openalex-snapshot
Combining Molecular Simulations with Modern Experiments to Design Ionic Liquid-Based Battery Electrolytes
inferred← citeshttps://doi.org/10.1007/978-3-319-43866-5_2openalex-snapshot
Theory and Analysis of XAFS
inferred← citeshttps://doi.org/10.1007/978-3-319-64666-4_3openalex-snapshot
Boron Isotope Fractionation Among Vapor–Liquids–Solids–Melts: Experiments and Atomistic Modeling
inferred← citeshttps://doi.org/10.1007/978-3-642-34462-6_15openalex-snapshot
Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models
inferred← citeshttps://doi.org/10.1007/978-94-017-8848-9_8openalex-snapshot
Computational Nanochemistry Report of the Molecular Structure, Properties and Chemical Reactivity of Pheophorbide A
inferred← citeshttps://doi.org/10.1007/978-981-10-5651-2_19openalex-snapshot
Density Functional Theoretical Studies on Chemical Enhancement of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces
inferred← citeshttps://doi.org/10.1007/978-981-15-0202-6_33openalex-snapshot
Formation of Acetaldehyde in the Interstellar Medium from the Reaction of Methanol and Atomic Carbon in Interstellar Water Ice
inferred← citeshttps://doi.org/10.1007/978-981-19-1084-5_3openalex-snapshot
Growth and Spectral Features of Silver-Doped Aniline–Formaldehyde Nanocomposite Polymer: Density Functional Theory Investigation
inferred← citeshttps://doi.org/10.1007/978-981-95-6942-7_44openalex-snapshot
Rapid Non-destructive Detection of Transformer Insulation Aging Markers Using Terahertz Spectroscopy
inferred← citeshttps://doi.org/10.1007/s00214-011-0913-0openalex-snapshot
How accurate are electronic structure methods for actinoid chemistry?
inferred← citeshttps://doi.org/10.1007/s00214-012-1157-3openalex-snapshot
Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models
inferred← citeshttps://doi.org/10.1007/s00214-014-1483-8openalex-snapshot
Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
inferred← citeshttps://doi.org/10.1007/s00214-015-1642-6openalex-snapshot
A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10
inferred← citeshttps://doi.org/10.1007/s00214-015-1699-2openalex-snapshot
Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical
inferred← citeshttps://doi.org/10.1007/s00214-019-2503-5openalex-snapshot
Computational investigation on the reaction of dimethyl ether with nitric dioxide. I. Underlying mechanism and accurate energetics
inferred← citeshttps://doi.org/10.1007/s00214-020-02599-8openalex-snapshot
High-temperature rate constants for CH3OCOH + OH reactions: the effects of multiple structures and paths
inferred← citeshttps://doi.org/10.1007/s00214-021-02762-9openalex-snapshot
Theoretical research of covalent and controllable molecular brake based on 9-triptycene
inferred← citeshttps://doi.org/10.1007/s00214-023-03012-wopenalex-snapshot
New computational tools for chemical kinetics: the Cathedral Package
inferred← citeshttps://doi.org/10.1007/s00396-021-04829-2openalex-snapshot
Exploring the chemical structure of polydapsone
inferred← citeshttps://doi.org/10.1007/s00706-018-2145-7openalex-snapshot
Kinetic and mechanistic insight into the formation of amphetamine using the Leuckart–Wallach reaction and interaction of the drug with GpC·CpG base-pair step of DNA: a DFT study
inferred← citeshttps://doi.org/10.1007/s00706-018-2209-8openalex-snapshot
The inclusion complexation of daidzein with β-cyclodextrin and 2,6-dimethyl-β-cyclodextrin: a theoretical and experimental study
inferred← citeshttps://doi.org/10.1007/s00894-011-1237-7openalex-snapshot
Spectroscopic investigation and hydrogen-bonding analysis of triazinones
inferred← citeshttps://doi.org/10.1007/s00894-013-2052-0openalex-snapshot
A theoretical study on the hydrogen adducts of diamidocarbenes and diaminocarbenes
inferred← citeshttps://doi.org/10.1007/s00894-014-2190-zopenalex-snapshot
Calculation of the two-dimensional non-separable partition function for two molecular systems
inferred← citeshttps://doi.org/10.1007/s00894-019-4105-5openalex-snapshot
Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment
inferred← citeshttps://doi.org/10.1007/s00894-020-04430-4openalex-snapshot
Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane
inferred← citeshttps://doi.org/10.1007/s00894-020-04584-1openalex-snapshot
Infrared spectra of PEHA molecule and its resistance to oxidation in water and methanol media at 298.15 K: solvent cluster size dependency
inferred← citeshttps://doi.org/10.1007/s00894-020-04657-1openalex-snapshot
Theoretical mechanistic study on the reaction of the methoxymethyl radical with nitrogen dioxide
inferred← citeshttps://doi.org/10.1007/s00894-021-04900-3openalex-snapshot
Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer
inferred← citeshttps://doi.org/10.1007/s00894-021-04945-4openalex-snapshot
Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations
inferred← citeshttps://doi.org/10.1007/s00894-022-05108-9openalex-snapshot
High-temperature thermal decomposition of iso-octane based on reactive molecular dynamics simulations
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Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.