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Theoretical Insights into Specific Ion Effects and Strong‐Weak Acid‐Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles

Chemphyschem, 2020-12, Vol.21 (23), p.2605-2617

2020

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Insights into Hildebrand Solubility Parameters – Contributions from Cohesive Energies or Electrophilicity Densities?

Chemphyschem, 2024-01, Vol.25 (1), p.e202300566-n/a

2024

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Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry

Journal of computational chemistry, 2023-02, Vol.44 (5), p.697-709

2023

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Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?

Molecular informatics, 2021-07, Vol.40 (7), p.e2060017-n/a

2021

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Exploring activity landscapes with extended similarity: is Tanimoto enough?

Molecular informatics, 2023-07, Vol.42 (7), p.e2300056-n/a

2023

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Specific Ion Effects in Different Media: Current Status and Future Challenges

The journal of physical chemistry. B, 2021-12, Vol.125 (51), p.13840-13849

2021

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Electronic Properties of Protein Destabilizers and Stabilizers: Implications for Preferential Binding and Exclusion Mechanisms

The journal of physical chemistry. B, 2021-11, Vol.125 (43), p.11857-11868

2021

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Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

Molecular informatics, 2022-06, Vol.41 (6), p.e2100285-n/a

2022

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Calculation of donor numbers: Computational estimates for the Lewis basicity of solvents

Journal of molecular liquids, 2021-01, Vol.322, p.114506, Article 114506

2021

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Electronic properties of amino acids and nucleobases: similarity classes and pairing principles from chemical reactivity indices

Physical chemistry chemical physics : PCCP, 2022-09, Vol.24 (37), p.22477-22486

2022

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Application of Fundamental Chemical Principles for Solvation Effects: A Unified Perspective for Interaction Patterns in Solution

The journal of physical chemistry. B, 2022-11, Vol.126 (43), p.8864-8872

2022

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Fractional electron number, temperature, and perturbations in chemical reactions

Physical chemistry chemical physics : PCCP, 2016-06, Vol.18 (22), p.157-158

2016

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Protein Retrieval via Integrative Molecular Ensembles (PRIME) through Extended Similarity Indices

Journal of chemical theory and computation, 2024-07, Vol.20 (14), p.6303-6315

2024

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Quantitative Solvation Energies from Gas-Phase Calculations: First-Principles Charge Transfer and Perturbation Approaches

The journal of physical chemistry. B, 2023-03, Vol.127 (11), p.2546-2551

2023

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Improving the analysis of biological ensembles through extended similarity measures

Physical chemistry chemical physics : PCCP, 2021-12, Vol.24 (1), p.444-451

2021

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k‑Means NANI: An Improved Clustering Algorithm for Molecular Dynamics Simulations

Journal of chemical theory and computation, 2024-07, Vol.20 (13), p.5583-5597

2024

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Elementary Derivation of the “|Δμ| Big Is Good” Rule

The journal of physical chemistry letters, 2018-08, Vol.9 (15), p.4344-4348

2018

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Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices

Journal of chemical information and modeling, 2022-07, Vol.62 (14), p.3415-3425

2022

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When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5777-5787

2016

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Can we predict ambident regioselectivity using the chemical hardness?

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (19), p.13611-13622

2023

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Electronegativity and redox reactions

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (32), p.22235-22243

2016

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Alternative weighting schemes for fine‐tuned extended similarity indices

Journal of chemometrics, 2024-09, Vol.38 (9)

2024

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Flexible Ansatz for N‑Body Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (17), p.3458-3467

2024

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Artificial neural networks for the prediction of solvation energies based on experimental and computational data

Physical chemistry chemical physics : PCCP, 2020-11, Vol.22 (42), p.24359-24364

2020

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Combination of explainable machine learning and conceptual density functional theory: applications for the study of key solvation mechanisms

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (46), p.28314-28324

2022

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Theoretical Insights into Specific Ion Effects and Strong‐Weak Acid‐Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles

Insights into Hildebrand Solubility Parameters – Contributions from Cohesive Energies or Electrophilicity Densities?

Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry

Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Specific Ion Effects in Different Media: Current Status and Future Challenges

Electronic Properties of Protein Destabilizers and Stabilizers: Implications for Preferential Binding and Exclusion Mechanisms

Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

Calculation of donor numbers: Computational estimates for the Lewis basicity of solvents

Electronic properties of amino acids and nucleobases: similarity classes and pairing principles from chemical reactivity indices

Application of Fundamental Chemical Principles for Solvation Effects: A Unified Perspective for Interaction Patterns in Solution

Fractional electron number, temperature, and perturbations in chemical reactions

Protein Retrieval via Integrative Molecular Ensembles (PRIME) through Extended Similarity Indices

Quantitative Solvation Energies from Gas-Phase Calculations: First-Principles Charge Transfer and Perturbation Approaches

Improving the analysis of biological ensembles through extended similarity measures

k‑Means NANI: An Improved Clustering Algorithm for Molecular Dynamics Simulations

Elementary Derivation of the “|Δμ| Big Is Good” Rule

Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

Can we predict ambident regioselectivity using the chemical hardness?

Electronegativity and redox reactions

Alternative weighting schemes for fine‐tuned extended similarity indices

Flexible Ansatz for N‑Body Perturbation Theory

Artificial neural networks for the prediction of solvation energies based on experimental and computational data

Combination of explainable machine learning and conceptual density functional theory: applications for the study of key solvation mechanisms

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