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Theoretical ab Initio Calculation of Entropy, Heat Capacity, and Heat Content
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular mechanics. Von U LRICH B URKERT und N ORMAN L. A LLINGER . ACS Monograph 177. Washington: American Chemical Society 1982. 430 S., US $ 77.95
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Group equivalents for converting ab initio energies to enthalpies of formation
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Atom equivalents for relating ab initio energies to enthalpies of formation
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Heats of formation of organic molecules by ab initio calculations. 1. Aliphatic amines
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The effect of d-functions on molecular orbital energies for hydrocarbons
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MP2 energy evaluation by direct methods
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The chemical thermodynamics of organic compounds
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Evaluation of conformational energy populations of alkanes
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Vibrational analysis of the n-paraffins—II
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Ab initio molecular orbital theory
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The Entropies and Related Properties of Branched Paraffin Hydrocarbons.
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Thermodynamics of Gaseous Paraffins
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Generation of possible crystal structures from molecular structure for low-polarity organic compounds
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Investigation of intramolecular interactions in n-alkanes. Cooperative energy increments associated with GG and GTG' [G = gauche, T = trans] sequences
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Unequivocal proof of slowed chromium tricarbonyl rotation in a sterically crowded arene complex: an x-ray crystallographic and variable-temperature high-field NMR study of (C6Et5COCH3)Cr(CO)3
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Conformational studies by dynamic NMR. 7. Stereochemical processes in 2,3-dimethylbutane
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Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
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Thermodynamic Properties and the Characteristic CH2 Frequencies of n-Paraffins
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Rotational Isomerism and Thermodynamic Functions of 2-Methylbutane and 2,3-Dimethylbutane. Vapor Heat Capacity and Heat of Vaporization of 2-Methylbutane
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Experimental Vapor Heat Capacities and Heats of Vaporization of 2-Methylpentane, 3-Methylpentane and 2,3-Dimethylbutane
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Molecular Size Distribution in Three Dimensional Polymers. V. Post-gelation Relationships
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Experimental Vapor Heat Capacities and Heats of Vaporization of n-Hexane and 2,2-Dimethylbutane1
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The Thermodynamics of 2,2-Dimethylbutane, Including the Heat Capacity, Heats of Transitions, Fusion and Vaporization and the Entropy
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The Heat Capacities at Higher Temperatures of Ethane and Propane1
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Heat Capacities of and Hindered Rotation in n-Butane and Isobutane1
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The Thermodynamics and Molecular Structure of Benzene and Its Methyl Derivatives1
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The Entropy of Ethane and the Third Law of Thermodynamics. Hindered Rotation of Methyl Groups
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Selected Values of Physical and Thermodynamic Properties of Hydrocarbons and Related Compounds.
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Synthesis of (+)-obafluorin, a .beta.-lactone antibiotic
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Calculation of formal steric enthalpy with MM2
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A Critical Examination of the Calculation of .DELTA.Hf.degree. Values from ab Initio Energies and from Steric Energies Obtained by Molecular Mechanics
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dl-Isoserine and related compounds
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Potential energies for rotation about single bonds
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The Molecular Structure and Thermodynamics of Propane The Vibration Frequencies, Barrier to Internal Rotation, Entropy, and Heat Capacity
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Entropy of Mixing of Interconvertible Species. Some Reflections on the Gibbs Paradox
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Calculation of Energy Levels for Internal Torsion and Over-All Rotation. I. CH3BF2 Type Molecules
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The Entropy of Polyatomic Molecules
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The Ethane-Ethylene-Hydrogen Equilibrium
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Hindered Rotation of the Methyl Groups in Ethane
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The Limiting High Temperature Rotational Partition Function of Nonrigid Molecules I. General Theory. II. CH4, C2H6, C3H8, CH(CH3)3, C(CH3)4 and CH3(CH2)2CH3. III. Benzene and Its Eleven Methyl Derivatives
inferredcites →https://doi.org/10.1063/1.1750058openalex-snapshot
Thermodynamic Functions for Molecules Having Restricted Internal Rotations
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Thermodynamics of Gaseous Hydrocarbons: Ethane, Ethylene, Propane, Propylene, n-Butane, Isobutane, 1-Butene, Cis and Trans 2-Butenes, Isobutene, and Neopentane (Tetramethylmethane)
inferredcites →https://doi.org/10.1063/1.1750328openalex-snapshot
A Further Study of the Absorption of Aqueous Solutions at 4.72μ
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The Vibration Frequencies and Thermodynamic Functions of Long Chain Hydrocarbons
inferredcites →https://doi.org/10.1063/1.3253123openalex-snapshot
Ideal Gas Thermodynamic Properties of Ethane and Propane
inferredcites →https://doi.org/10.1063/1.455064openalex-snapshot
A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements
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The hindered rotor density-of-states interpolation function
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Tables of molecular vibrational frequencies, part 1
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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