pKa ML correction model for QM direct pKa calculation
Fuente:
Zenodo
Saved in:
| Main Author: | Mattelaer, Charles-Alexandre |
|---|---|
| Format: | Recurso digital |
| Published: |
Zenodo
2026
|
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Uni-pKa protonation container
by: Polishchuk, Pavel
Published: (2025)
by: Polishchuk, Pavel
Published: (2025)
pKa as a Predictive Descriptor for Electrochemical Anion Adsorption
by: Mohammad H. Hasan, et al.
Published: (2024)
by: Mohammad H. Hasan, et al.
Published: (2024)
pKa as a Predictive Descriptor for Electrochemical Anion Adsorption
by: Mohammad H. Hasan, et al.
Published: (2024)
by: Mohammad H. Hasan, et al.
Published: (2024)
Hybrid Quantum-Classical Encoding for Accurate Residue-Level pKa Prediction
by: Le, Van, et al.
Published: (2026)
by: Le, Van, et al.
Published: (2026)
De Novo Construction of pKa‐Tunable Xanthene Molecules for pH Sensitive Fluorescence Navigation
by: Li‐Na Zhang, et al.
Published: (2024)
by: Li‐Na Zhang, et al.
Published: (2024)
Thermodynamics-Informed Accurate pKa Prediction and Protonation State Generation in PlayMolecule AI
by: Pesce, Francesco, et al.
Published: (2026)
by: Pesce, Francesco, et al.
Published: (2026)
Sulfonated Hydroxyaryl‐Tetrazines with Increased pKa for Accelerated Bioorthogonal Click‐to‐Release Reactions in Cells
by: Michal Rahm, et al.
Published: (2024)
by: Michal Rahm, et al.
Published: (2024)
The pKa of Water and the Fundamental Laws Describing Solution Equilibria: An Appeal for a Consistent Thermodynamic Pedagogy
by: Thomas L. Neils, et al.
Published: (2024)
by: Thomas L. Neils, et al.
Published: (2024)
Solubility‐pKa Coupling Effect Tailored Nanoporous Nylon Aerogel Family with Multiple Thermomechanical Processes
by: Jian Chen, et al.
Published: (2025)
by: Jian Chen, et al.
Published: (2025)
Comparison of Classical and Green RPLC Methods in the Determination of pKa Values of Some Piperazine Group Antihistamines
by: İkbal Demet Nane, et al.
Published: (2024)
by: İkbal Demet Nane, et al.
Published: (2024)
Suppressing Alkyl Ammonium Deprotonation with Low‐pKa Solvent for Reproduceable and Stable High‐Efficiency Perovskite Solar Cells
by: Linrui Duan, et al.
Published: (2025)
by: Linrui Duan, et al.
Published: (2025)
Suppressing Alkyl Ammonium Deprotonation with Low‐pKa Solvent for Reproduceable and Stable High‐Efficiency Perovskite Solar Cells
by: Linrui Duan, et al.
Published: (2025)
by: Linrui Duan, et al.
Published: (2025)
Filling the Gap in LogP$$ LogP $$ and pKa$$ {pK}_a $$ Evaluation for Saturated Fluorine‐Containing Derivatives With Machine Learning
by: Oleksandr Gurbych, et al.
Published: (2025)
by: Oleksandr Gurbych, et al.
Published: (2025)
Sustainable Ethanol‐Based Reversed‐Phase Liquid Chromatography for Determination of Diltiazem pKa and Quantification with Integrated Green and White Analytical Metrics
by: Zehra Üstün, et al.
Published: (2026)
by: Zehra Üstün, et al.
Published: (2026)
A Meta‐Analysis of Published Brønsted Plots Supports Brønsted's “Conventional” pKa Values: 14.00 for Water and 0.00 for H+(aq)
by: Todd P. Silverstein, et al.
Published: (2025)
by: Todd P. Silverstein, et al.
Published: (2025)
Potentiometric and conductimetric studies of chemical equilibria for pyridoxine hydrochloride in aqueous solutions: simple experimental determination of pKa values and analytical applications to pharmaceutical analysis
by: Thiago de Almeida Drumond dos Santos
Published: (2010)
by: Thiago de Almeida Drumond dos Santos
Published: (2010)
Determination of pKa Values of C−H Bonds in Polar Fluorinated Arenes Referred to a New CF3SO2‐Substituted Anchor Compound
by: Xiangmei Kong, et al.
Published: (2024)
by: Xiangmei Kong, et al.
Published: (2024)
Determinación del coeficiente de partición y del pKa de la 4,4´- diaminodifenilsulfona a partir de datos de solubilidad
by: Norma A. Noguez M.
Published: (2009)
by: Norma A. Noguez M.
Published: (2009)
Tailoring the Oxidizing Intermediate in the Fenton Reaction, OH⋅ or FeIV=Oaq, by Modifying the pKa of the (H2O)5FeII(H2O2) Complex, and the Case of PDS – a DFT Study
by: Dan Meyerstein, et al.
Published: (2024)
by: Dan Meyerstein, et al.
Published: (2024)
Ka'bah-Fliesen
by: Erdmann, Kurt
Published: (1959)
by: Erdmann, Kurt
Published: (1959)
MoitessierLab/pKaLearn: Final Publication Release - Updated License
by: Jérôme Genzling, et al.
Published: (2026)
by: Jérôme Genzling, et al.
Published: (2026)
Ka Muri, Ka Mua Indigenous Nursing: How the Past Can Inform Moving Into the Future
by: Denise Wilson
Published: (2026)
by: Denise Wilson
Published: (2026)
MadSpace -- Event Generation for the Era of GPUs and ML
by: Heimel, Theo, et al.
Published: (2026)
by: Heimel, Theo, et al.
Published: (2026)
jabo17/kadisredu: KaDisRedu
by: Jannick Borowitz
Published: (2025)
by: Jannick Borowitz
Published: (2025)
Ушебти Ка-Птаха / Ushabti of Ka-Ptah
by: DH_PSU
Published: (2018)
by: DH_PSU
Published: (2018)
jabo17/kadisredu: KaDisRedu
by: Jannick Borowitz
Published: (2025)
by: Jannick Borowitz
Published: (2025)
jabo17/kadisredu: KaDisRedu
by: Jannick Borowitz
Published: (2025)
by: Jannick Borowitz
Published: (2025)
jabo17/kadisredu: KaDisRedu
by: Jannick Borowitz
Published: (2025)
by: Jannick Borowitz
Published: (2025)
Compact Absorptive Ka‐Band Traveling‐Wave GaAs pHEMT Switch With Enhanced Isolation Port Matching
by: Yan Jiang, et al.
Published: (2026)
by: Yan Jiang, et al.
Published: (2026)
KaPQA: Knowledge-Augmented Product Question-Answering
by: Eppalapally, Swetha, et al.
Published: (2024)
by: Eppalapally, Swetha, et al.
Published: (2024)
Reserva de la Biosfera Sian Ka'an, México
by: McLennan, Marty
by: McLennan, Marty
Ka-chow! A simple irregular 2D lattice model of lightning
by: Buxton, Gavin
Published: (2024)
by: Buxton, Gavin
Published: (2024)
Ola Mau I Ka Hula: An Intervention Approach Strategy
by: Ke'alohilani Worthington Antonio
Published: (2024)
by: Ke'alohilani Worthington Antonio
Published: (2024)
Sian Ka'an : a natural paradise / Elsie L. Montiel
by: Montiel, Elsie L
Published: (1992)
by: Montiel, Elsie L
Published: (1992)
Simple calculation of the Coulomb-nuclear corrections in $pp$ and $\bar{p} p$ scattering
by: Durand, Loyal, et al.
Published: (2024)
by: Durand, Loyal, et al.
Published: (2024)
Associated production of heavy quarkonium and $D-$meson in the improved color evaporation model with KaTie
by: Chernyshev, Alexey, et al.
Published: (2023)
by: Chernyshev, Alexey, et al.
Published: (2023)
KaVa: Latent Reasoning via Compressed KV-Cache Distillation
by: Kuzina, Anna, et al.
Published: (2025)
by: Kuzina, Anna, et al.
Published: (2025)
MobiKa - Low-Cost Mobile Robot for Human-Robot Interaction
by: Graf, Florenz, et al.
Published: (2019)
by: Graf, Florenz, et al.
Published: (2019)
KaMPIng: Flexible and (Near) Zero-Overhead C++ Bindings for MPI
by: Uhl, Tim Niklas, et al.
Published: (2024)
by: Uhl, Tim Niklas, et al.
Published: (2024)
The particle ‘ke’ as a differential object and subject marker in Ka’apor
by: Fábio Bonfim Duarte
Published: (2019)
by: Fábio Bonfim Duarte
Published: (2019)
Similar Items
-
Uni-pKa protonation container
by: Polishchuk, Pavel
Published: (2025) -
pKa as a Predictive Descriptor for Electrochemical Anion Adsorption
by: Mohammad H. Hasan, et al.
Published: (2024) -
pKa as a Predictive Descriptor for Electrochemical Anion Adsorption
by: Mohammad H. Hasan, et al.
Published: (2024) -
Hybrid Quantum-Classical Encoding for Accurate Residue-Level pKa Prediction
by: Le, Van, et al.
Published: (2026) -
De Novo Construction of pKa‐Tunable Xanthene Molecules for pH Sensitive Fluorescence Navigation
by: Li‐Na Zhang, et al.
Published: (2024)