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Computational Chemistry Derivation of Cr, Mn, and La Hydroxide and Oxyhydroxide Thermodynamics

https://doi.org/10.1021/acs.jpca.2c00764

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What this work says

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Knudsen Effusion Mass Spectrometric Determination of Metal Hydroxide Stabilities

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Vaporization of Protective Oxide Films into Different Gas Atmospheres

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Size-consistent Brueckner theory limited to double substitutions

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Thermodynamics of gas phase chromium species: The chromium oxides, the chromium oxyhydroxides, and volatility calculations in waste incineration processes

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Vapor transport of fission products under nuclear accident conditions

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FactSage thermochemical software and databases, 2010–2016

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Synthesis of nanoparticles of La0.75Sr0.25Cr0.5Mn0.5O3−δ (LSCM) perovskite by solution combustion method for solid oxide fuel cell application

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Thermodynamics of gas phase species in the Si–O–H system

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Vaporisation of chromia in humid air

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A fifth-order perturbation comparison of electron correlation theories

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A mass spectrometric investigation of reactions involving vanadium and chromium with potassium-seeded H2/O2 flames

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Segmented contraction scheme for small-core lanthanide pseudopotential basis sets

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FactSage thermochemical software and databases

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Thermo-Calc & DICTRA, computational tools for materials science

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Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6

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Thermochemistry of Gaseous Ytterbium and Gadolinium Hydroxides and Oxyhydroxides

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Computational and Experimental Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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Theoretical and Experimental Investigation of the Thermochemistry of CrO 2 (OH) 2 (g)

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Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrOm(OH)n(m,n= 0−2) and CrO3. A Computational Study

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Determination of the dissociation constants and heats of formation of molecules by flame photometry. Part 6.—Stabilities of MnO and MnOH and their mechanisms of formation

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Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials

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Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn

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Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

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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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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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Coupled cluster theory for high spin, open shell reference wave functions

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Thermochemistry of gaseous manganese oxides and hydroxides

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Basis-set convergence of correlated calculations on water

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Identification and treatment of internal rotation in normal mode vibrational analysis

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Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99 , 5219 (1993)]

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Correlation consistent basis sets for lanthanides: The atoms La–Lu

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Quantum chemical calculations of the thermochemistry of tantalum oxyhydroxide species

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Thermodynamics of high‐temperature aluminum, zirconium, and yttrium hydroxide and oxyhydroxide vapor species

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Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules

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Annual Review of Materials Research

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Thermochemistry of volatile metal hydroxides and oxyhydroxides at elevated temperatures

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SOLGASMIX-PV, a computer program to calculate equilibrium relationships in complex chemical systems

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Compound Database for Gaseous Metal Hydroxides and Oxyhydroxides

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Knudsen effusion mass spectrometry: Current and future approaches

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Compound database for gaseous metal hydroxides and oxyhydroxides

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The roles of CO2 and water vapour on the high temperature corrosion of a type 430 stainless steel as an interconnect of bio-gas fuel intermediate temperature SOFCs

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Thermochemistry of SinOx(OH)y Vapor Species from Quantum Chemical Calculations

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The AuSc, AuTi, and AuFe molecules: Determination of the bond energies by Knudsen effusion mass spectrometry experiments combined with ab initio calculations

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Novel Method for Determining Standard Enthalpy and Entropy of Volatilisation of Chromia Exposed to Humidified Oxygen at 298 K Based on Transport Theory of Multicomponent Gas Mixtures

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