Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 160(5)

Published: Feb. 7, 2024

The significance of solvent effects in electronic structure calculations has long been noted, and various methods have developed to consider this effect. reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED) is a hybrid that combines the integral equation theory molecular liquids quantum chemistry. This method can statistically convergent distribution at significantly lower cost than dynamics simulations. Because RISM explicitly considers structure, it performs well for systems where hydrogen bonds are formed between solute molecules, which challenge continuum models. Taking advantage being founded on variational principle, theoretical developments made calculating properties incorporating correlation effects. In review, we organize aspects RISM-SCF-cSED its distinctions from other involving theories. Furthermore, carefully present progress terms recent applications.

Language: Английский

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Virtual Special Issue on Machine Learning in Physical Chemistry Volume 2

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(27), P. 6435 - 6438

Published: July 11, 2024

Language: Английский

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Feature attributions for water–solubility predictions obtained via artificial intelligence methods and chemists

Bulletin of the Chemical Society of Japan, Journal Year: 2024, Volume and Issue: 97(11)

Published: Oct. 30, 2024

Abstract The field of explainable artificial intelligence has garnered significant research interest. In particular, “feature attribution” in the chemistry been focused upon. However, studies on comparisons relationship between intelligence–based and human-based feature attributions when predicting same outcome are scarce. Thus, this study aimed to investigate by comparing machine learning–based (graph neural networks integrated gradients) with those chemists (Hansch–Fujita method) considering case water–solubility. were found be similar despite their distinct origins.

Language: Английский

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Feature attributions for water-solubility predictions obtained by artificial intelligence methods and chemists

Published: May 8, 2024

Recently, the field of explainable artificial intelligence has attracted significant research interest, with a particular focus on “feature attribution” in chemistry. However, studies comparing relationship between artificial-intelligence- and human-based feature attributions when predicting same outcome are scarce. Hence, current study aims to investigate this by machine-learning-based (graph neural networks integrated gradients) those chemists (Hansch–Fujita method) water solubility. The findings reveal that artificial-intelligence-based similar despite their distinct origins.

Language: Английский

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Vibrational Self-Consistent Field (VSCF) and Post-VSCF Method Calculations Combined with the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution: Applications to NaHCOO in Aqueous Phase

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: 20(11), P. 4885 - 4892

Published: May 30, 2024

Investigating vibrational behavior in solution is crucial for understanding molecular dynamics within a solvent environment. Notably, the analysis of Raman spectra molecules important owing to its ability unveil intricate solute–solvent interactions. Previous studies have effectively employed frequency calculations utilizing reference interaction site model self-consistent field method conjunction with constrained spatial electron density distribution (RISM–SCF–cSED) understand vibrations solution, primarily focusing on fundamental modes. However, oversight overtones and combination tones these prompted us combine (VSCF) second-order Mo̷ller–Plesset perturbation (VMP2) methods RISM–SCF–cSED address aspects theoretically. Illustrating efficacy this integrated approach, we computed sodium formate (NaHCOO) water, revealing necessity accounting anharmonicity analysis. Our findings underscore potency VSCF VMP2 as robust theoretical framework such calculations.

Language: Английский

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Virtual Special Issue on Machine Learning in Physical Chemistry Volume 2

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(27), P. 5225 - 5228

Published: July 11, 2024

Language: Английский

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Virtual Special Issue on Machine Learning in Physical Chemistry Volume 2

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 128(27), P. 11079 - 11082

Published: July 11, 2024

Language: Английский

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