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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 119, 2021 - Issue 21-22: Special Issue of Molecular Physics in Honour of John Stanton
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John Stanton Special Issue: Theory Meets Experiment

Super ccCA (s-ccCA): an approach for accurate transition metal thermochemistry

Bradley K. WelchDepartment of Chemistry, Michigan State University, East Lansing, MI, USAView further author information
,
Nuno M. S. AlmeidaDepartment of Chemistry, Michigan State University, East Lansing, MI, USAView further author information
&
Angela K. WilsonDepartment of Chemistry, Michigan State University, East Lansing, MI, USACorrespondence[email protected]
View further author information
Article: e1963001 | Received 18 Jun 2021, Accepted 28 Jul 2021, Published online: 10 Aug 2021

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Bradley Welch, Ryan McLean & Angela K. Wilson. (2023) High-level ab initio composites: thermochemical bond dissociation energies for vanadium species. Molecular Physics 121:24.
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Articles from other publishers (13)

Nuno M. S. Almeida, Bradley K. Welch, Sasha C. North & Angela K. Wilson. (2024) Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials. Physical Chemistry Chemical Physics 26:13, pages 10427-10438.
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Dakota M. Merriles, Yexalen Barrera-Casas, Annie S. Knapp & Michael D. Morse. (2024) Adiabatic ionization energies of RuC, RhC, OsC, IrC, and PtC. The Journal of Chemical Physics 160:8.
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Victor P. Vysotskiy, Claudia Filippi & Ulf Ryde. (2024) Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH) 4 H] − Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods . The Journal of Physical Chemistry A 128:7, pages 1358-1374.
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Jochen Autschbach. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry 177 192 .
Amir Karton. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry 47 68 .
Bun Chan. (2023) DAPD Set of Pd-Containing Diatomic Molecules: Accurate Molecular Properties and the Great Lengths to Obtain Them. Journal of Chemical Theory and Computation 19:24, pages 9260-9268.
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Andrey D. Moshchenkov, Arseniy A. Otlyotov & Yury Minenkov. (2023) Accurate ab initio thermochemistry of the Groups 10–12 difluorides, dichlorides, oxides and sulfides. The Journal of Chemical Thermodynamics 187, pages 107151.
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Victor P. Vysotskiy, Magne Torbjörnsson, Hao Jiang, Ernst D. Larsson, Lili Cao, Ulf Ryde, Huanchen Zhai, Seunghoon Lee & Garnet Kin-Lic Chan. (2023) Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods . The Journal of Chemical Physics 159:4.
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Elena Lucci, Sara Giarrusso, Guido Gigli & Andrea Ciccioli. (2022) The AuSc, AuTi, and AuFe molecules: Determination of the bond energies by Knudsen effusion mass spectrometry experiments combined with ab initio calculations . The Journal of Chemical Physics 157:8.
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Nuno M. S. Almeida, Timothé R. L. Melin, Sasha C. North, Bradley K. Welch & Angela K. Wilson. (2022) Ab initio composite strategies and multireference approaches for lanthanide sulfides and selenides . The Journal of Chemical Physics 157:2, pages 024105.
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Dirk Bakowies. (2022) ATOMIC-2 Protocol for Thermochemistry. Journal of Chemical Theory and Computation 18:7, pages 4142-4163.
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Amir Karton. 2022. 123 166 .
Prajay Patel, Timothé R.L. Melin, Sasha C. North & Angela K. Wilson. 2021. 113 161 .

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