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The calculation of thermodynamic properties of molecules

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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1421::aid-jcc8>3.0.co;2-kopenalex-snapshot

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inferredcites →https://doi.org/10.1002/aic.11171openalex-snapshot

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inferredcites →https://doi.org/10.1002/aic.690401011openalex-snapshot

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inferredcites →https://doi.org/10.1002/jcc.10023openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00606openalex-snapshot

Conformer Generation Workflows for COSMO-RS Calculations: Are They All the Same?

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00265openalex-snapshot

Ab Initio Thermochemistry of Highly Flexible Molecules for Thermal Decomposition Analysis

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02267openalex-snapshot

Substituent Effects on Torsional Strain in Cyclopentene Derivatives: A Computational Study

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c00949openalex-snapshot

Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions

inferred← citeshttps://doi.org/10.1021/acs.jpca.5b07071openalex-snapshot

Quantum Chemical Study of the Thermochemical Properties of Organophosphorous Compounds

inferred← citeshttps://doi.org/10.1021/acs.jpca.5c00615openalex-snapshot

Toward Accurate Quantum Mechanical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries

inferred← citeshttps://doi.org/10.1021/acs.jpca.8b09376openalex-snapshot

Comparison Study on the Prediction of Multiple Molecular Properties by Various Neural Networks

inferred← citeshttps://doi.org/10.1021/acs.oprd.0c00226openalex-snapshot

Process Safety in the Pharmaceutical Industry─Part I: Thermal and Reaction Hazard Evaluation Processes and Techniques

inferred← citeshttps://doi.org/10.1021/acsearthspacechem.4c00230openalex-snapshot

Atmospheric Oxidation Mechanism of 2-Hydroxy-benzothiazole Initiated by Hydroxyl Radicals

inferred← citeshttps://doi.org/10.1021/acsomega.1c00997openalex-snapshot

Quantum Mechanical Methods Predict Accurate Thermodynamics of Biochemical Reactions

inferred← citeshttps://doi.org/10.1021/acsomega.1c03049openalex-snapshot

Thermodynamics of the Isomerization of Monoterpene Epoxides

inferred← citeshttps://doi.org/10.1021/acsomega.2c06856openalex-snapshot

New Method of NPOH Equation-Based to Estimate the Physicochemical Properties of Noncyclic Alkanes

inferred← citeshttps://doi.org/10.1021/ef401064jopenalex-snapshot

Thermochemistry of 1-Methylnaphthalene Hydroconversion: Comparison of Group Contribution and ab Initio Models

inferred← citeshttps://doi.org/10.1021/ie5035144openalex-snapshot

Liquid–Vapor Phase Behavior of Asphaltene-like Molecules

inferred← citeshttps://doi.org/10.1021/je100768sopenalex-snapshot

Estimated Gas-Phase Standard State Enthalpies of Formation for Organic Compounds Using the Gaussian-4 (G4) and W1BD Theoretical Methods

inferred← citeshttps://doi.org/10.1021/je500201yopenalex-snapshot

High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules

inferred← citeshttps://doi.org/10.1021/jo301119hopenalex-snapshot

Diastereomer Configurations from Joint Experimental–Computational Analysis

inferred← citeshttps://doi.org/10.1021/jp400736yopenalex-snapshot

Size Effects on Cation Heats of Formation. II. Methyl Substitutions in Oxygen Compounds

inferred← citeshttps://doi.org/10.1021/jp908502dopenalex-snapshot

Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures

inferred← citeshttps://doi.org/10.1021/op4001675openalex-snapshot

Advances in the Process Development of Biocatalytic Processes

inferred← citeshttps://doi.org/10.1038/npre.2010.5021openalex-snapshot

Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data

inferred← citeshttps://doi.org/10.1038/npre.2010.5021.2openalex-snapshot

inferred← citeshttps://doi.org/10.1038/s41598-021-93854-wopenalex-snapshot

Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies

inferred← citeshttps://doi.org/10.1038/s41598-025-33145-wopenalex-snapshot

DFT supported computational insights into Withaferin A structure and its binding interaction with Hsp90

inferred← citeshttps://doi.org/10.1039/c0cp02644aopenalex-snapshot

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

inferred← citeshttps://doi.org/10.1039/c3cp50438gopenalex-snapshot

Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics

inferred← citeshttps://doi.org/10.1039/c3ra47071gopenalex-snapshot

Rapid determination of entropy for flexible molecules in condensed phase from the two-phase thermodynamic model

inferred← citeshttps://doi.org/10.1039/c4cp05825aopenalex-snapshot

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

inferred← citeshttps://doi.org/10.1039/c7ra02019hopenalex-snapshot

Europium complexes: choice of efficient synthetic routes from RM1 thermodynamic quantities as figures of merit

inferred← citeshttps://doi.org/10.1039/d2cp05423jopenalex-snapshot

Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities

inferred← citeshttps://doi.org/10.1039/d5dt00944hopenalex-snapshot

Relationship between molecular structures and thermogravimetric properties of gallium–amidinate based compounds

inferred← citeshttps://doi.org/10.1039/d5em00738kopenalex-snapshot

Ab initio kinetics of the pyrene + OH reaction: a revisited study

inferred← citeshttps://doi.org/10.1063/1.3629778openalex-snapshot

Quantum Monte Carlo calculations of the dimerization energy of borane

inferred← citeshttps://doi.org/10.1063/1.4768874openalex-snapshot

Quantum instanton calculation of rate constant for CH4 + OH → CH3 + H2O reaction: Torsional anharmonicity and kinetic isotope effect

inferred← citeshttps://doi.org/10.1080/00268976.2018.1459002openalex-snapshot

Entropy of flexible liquids from hierarchical force–torque covariance and coordination

inferred← citeshttps://doi.org/10.1080/00268976.2022.2048109openalex-snapshot

Calculations of atomisation energy and singlet–triplet gap with iterative multireference configuration interaction

inferred← citeshttps://doi.org/10.1080/00319104.2026.2700548openalex-snapshot

Thermodynamic analysis of molecular interactions in binary systems of tert-butanol and hydrocarbon at 298.15 K-318.15 K

inferred← citeshttps://doi.org/10.1080/08927022.2010.543974openalex-snapshot

Theoretical study on the gas and solution phase enthalpies, free energies and equilibrium constants for the isomerisation of [1.1]paracyclophane derivatives as potential molecular switches

inferred← citeshttps://doi.org/10.1080/08927022.2013.830182openalex-snapshot

Overview of MedeA®-GIBBS capabilities for thermodynamic property calculation and VLE behaviour description of pure compounds and mixtures: application to polar compounds generated from ligno-cellulosic biomass

inferred← citeshttps://doi.org/10.1080/10934529.2016.1191812openalex-snapshot

Air–water partition coefficients for a suite of polycyclic aromatic and other C10through C20unsaturated hydrocarbons

inferred← citeshttps://doi.org/10.1101/2024.01.15.575679openalex-snapshot

Unraveling principles of thermodynamics for genome-scale metabolic networks using graph neural networks

inferred← citeshttps://doi.org/10.1134/s1063776126601448openalex-snapshot

Gibbs Free Energy, Enthalpy, Entropy, and Specific Heat in Constant Pressure of Diatomic Substances Using Improved Tietz-Hua Potential

inferred← citeshttps://doi.org/10.1155/er/2013830openalex-snapshot

Theoretical Kinetic Study of SF 6 Decomposition via Reactions With H and OH Radicals

inferred← citeshttps://doi.org/10.1186/s13065-025-01511-4openalex-snapshot

Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA]

inferred← citeshttps://doi.org/10.1186/s13321-024-00895-0openalex-snapshot

Geometric deep learning for molecular property predictions with chemical accuracy across chemical space

inferred← citeshttps://doi.org/10.1364/ome.576579openalex-snapshot

Effect of hydrostatic pressure for tuning the band gap of lead-free perovskites A 2 TlGaCl 6 (A = Cs, Rb) aimed at optoelectronic device applications

inferred← citeshttps://doi.org/10.1557/jmr.2017.148openalex-snapshot

Zinc cobalt bimetallic nanoparticles embedded in porous nitrogen-doped carbon frameworks for the reduction of nitro compounds

inferred← citeshttps://doi.org/10.2139/ssrn.5383139openalex-snapshot

Thermodynamic Properties of Doped Zno Nanoparticles Via Mp2-Based Partition Function Analysis

inferred← citeshttps://doi.org/10.3390/app15031206openalex-snapshot

A (Comprehensive) Review of the Application of Quantitative Structure–Activity Relationship (QSAR) in the Prediction of New Compounds with Anti-Breast Cancer Activity

inferred← citeshttps://doi.org/10.3390/app9081700openalex-snapshot

A Way towards Reliable Predictive Methods for the Prediction of Physicochemical Properties of Chemicals Using the Group Contribution and other Methods

inferred← citeshttps://doi.org/10.3390/catal15040397openalex-snapshot

Precious Metals Catalyze the Saturated Hydrogenation of Polycyclic Aromatic Hydrocarbons in Coal Tar

inferred← citeshttps://doi.org/10.3390/chemengineering5020024openalex-snapshot

Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”

inferred← citeshttps://doi.org/10.3390/e21080750openalex-snapshot

Entropy of Simulated Liquids Using Multiscale Cell Correlation

inferred← citeshttps://doi.org/10.3390/thermo3020018openalex-snapshot

Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part IV

inferred← citeshttps://doi.org/10.5772/59271openalex-snapshot

Thermal Behaviour of Pure Ionic Liquids

inferred← citeshttps://doi.org/10.58837/chula.the.2018.424openalex-snapshot

Development of group-contribution models for use in surfactant selection – case studies of single and mixed surfactant applications

inferred← citeshttps://doi.org/10.7498/aps.74.20241793openalex-snapshot

Macroscopic thermodynamic properties of H2 and HD

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