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Accurate Computation of Aqueous pKas of Biologically Relevant Organic Acids: Overcoming the Challenges Posed by Multiple Conformers, Tautomeric Equilibria, and Disparate Functional Groups with the Fully Black-Box pK‑Yay Method.

Autor: Pereira, Roshni W., Ramabhadran, Raghunath O.

Publikováno v: Journal of Physical Chemistry A; 11/2/2023, Vol. 127 Issue 43, p9121-9138, 18p

Intrinsic vs Reaction-Driven Fluxionality in Transition-Metal Oxide Clusters: What Does Probing the Dynamics of M3O6^– (M = Mo and W) Reacting with H2O Teach Us?

Autor: Pereira, Roshni W., Joshi, Krati, Ramabhadran, Raghunath O.

Publikováno v: Journal of Physical Chemistry A; 6/1/2023, Vol. 127 Issue 21, p4650-4659, 10p

pK‑Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pKa Values of Weak and Strong Acids.

Autor: Pereira, Roshni W., Ramabhadran, Raghunath O.

Publikováno v: Journal of Physical Chemistry A; 10/29/2020, Vol. 124 Issue 43, p9061-9074, 14p

Accurate Computation of Aqueous p K a s of Biologically Relevant Organic Acids: Overcoming the Challenges Posed by Multiple Conformers, Tautomeric Equilibria, and Disparate Functional Groups with the Fully Black-Box p K -Yay Method.

Autor: Pereira RW; Department of Chemistry, Indian Institute of Science Education and Research (IISER) Tirupati, Andhra Pradesh 517507, India.; Centre for Atomic Molecular Optical Sciences and Technology (CAMOST), Tirupati, Andhra Pradesh 517507, India., Ramabhadran RO; Department of Chemistry, Indian Institute of Science Education and Research (IISER) Tirupati, Andhra Pradesh 517507, India.; Centre for Atomic Molecular Optical Sciences and Technology (CAMOST), Tirupati, Andhra Pradesh 517507, India.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2023 Nov 02; Vol. 127 (43), pp. 9121-9138. Date of Electronic Publication: 2023 Oct 20.