On the Stability Constants of Metal-Nitrate Complexes in Aqueous Solutions DOI Creative Commons
Mohammadhasan Dinpajooh,

Greta L. Hightower,

Richard Overstreet

и другие.

Physical Chemistry Chemical Physics, Год журнала: 2025, Номер 27(18), С. 9350 - 9368

Опубликована: Янв. 1, 2025

Stability constants of simple reactions involving addition the NO3- ion to hydrated metal complexes, [M(H2O)x]n+ are calculated with a computational workflow developed using cloud computing resources. The performs conformational searches for complexes at both low and high levels theories in conjunction continuum solvation model (CSM). low-level theory is mainly used initial searches, which complemented high-level density functional CSM framework determine coordination chemistry relevant stability constant calculations. In this regard, lowest energy conformations found obtain reaction free energies one where M represents Fe(II), Fe(III), Sr(II), Ce(III), Ce(IV), U(VI), respectively. Structural analysis hundreds optimized geometries reveals that coordinates Fe(II) Fe(III) either monodentate or bidentate manner. Interestingly, lowest-energy metal-nitrate exhibit number 6 while seven-coordinated approximately 2 kcal mol-1 higher energy. Notably, configuration more stable than six-coordinated (monodentate bidentate) by few thermal units. contrast, U(VI) ions predominantly coordinate manner, exhibiting typical numbers 7, 9, 5, accordingly linear approaches account systematic errors good agreements obtained between available experimental data.

Язык: Английский

ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials DOI Creative Commons
Rolf David, Miguel de la Puente, Axel Gomez

и другие.

Digital Discovery, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

ArcaNN is a comprehensive framework that employs concurrent learning to generate training datasets for reactive MLIPs in the condensed phase.

Язык: Английский

Процитировано

8
On the Stability Constants of Metal-Nitrate Complexes in Aqueous Solutions DOI Creative Commons
Mohammadhasan Dinpajooh,

Greta L. Hightower,

Richard Overstreet

и другие.

Physical Chemistry Chemical Physics, Год журнала: 2025, Номер 27(18), С. 9350 - 9368

Опубликована: Янв. 1, 2025

Stability constants of simple reactions involving addition the NO3- ion to hydrated metal complexes, [M(H2O)x]n+ are calculated with a computational workflow developed using cloud computing resources. The performs conformational searches for complexes at both low and high levels theories in conjunction continuum solvation model (CSM). low-level theory is mainly used initial searches, which complemented high-level density functional CSM framework determine coordination chemistry relevant stability constant calculations. In this regard, lowest energy conformations found obtain reaction free energies one where M represents Fe(II), Fe(III), Sr(II), Ce(III), Ce(IV), U(VI), respectively. Structural analysis hundreds optimized geometries reveals that coordinates Fe(II) Fe(III) either monodentate or bidentate manner. Interestingly, lowest-energy metal-nitrate exhibit number 6 while seven-coordinated approximately 2 kcal mol-1 higher energy. Notably, configuration more stable than six-coordinated (monodentate bidentate) by few thermal units. contrast, U(VI) ions predominantly coordinate manner, exhibiting typical numbers 7, 9, 5, accordingly linear approaches account systematic errors good agreements obtained between available experimental data.

Язык: Английский

Процитировано

0