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On the solubility of azodicarbonamide in water/DMSO mixtures: an experimental and computational study

Royal Society open science, 2024-06, Vol.11 (6), p.1-16

2024

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Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (43), p.9420-9428

2019

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Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X‑ray Structure

Crystal growth & design, 2016-10, Vol.16 (10), p.6043-6054

2016

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Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7490-7506

2020

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Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4169-4182

2021

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Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-07, Vol.125 (27), p.6013-6027

2021

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Introduction of a weighting scheme for the X‐ray restrained wavefunction approach: advantages and drawbacks

Acta crystallographica. Section A, Foundations and advances, 2023-01, Vol.79 (1), p.25-40

2023

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Experimental X‑ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4

Inorganic chemistry, 2019-02, Vol.58 (3), p.2133-2139

2019

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Climbing Jacob's Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions

The journal of physical chemistry letters, 2021-01, Vol.12 (1), p.463-471

2021

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Molecular dynamics investigation of benzoic acid in confined spaces

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (41), p.286-2819

2023

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Alkene carboamination/oxidative denitrogenation of 3-allyl-3-hydrazinylindolin-2-ones: one-pot entry to spirocyclopropyloxindoles

Organic & biomolecular chemistry, 2024-03, Vol.22 (1), p.2124-2136

2024

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QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (13), p.2709-2726

2021

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Accurate refinement of hydrogen-atom positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals

Acta crystallographica. Section A, Foundations and advances, 2021-08, Vol.77 (a2), p.C70-C70

2021

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X‐ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2021-10, Vol.77 (5), p.695-705

2021

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Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3578-3596

2020

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Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

Journal of molecular structure, 2020-06, Vol.1209, p.127934, Article 127934

2020

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Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis

Journal of computational chemistry, 2018-04, Vol.39 (10), p.587-603

2018

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Correlations of Crystal Structure and Solubility in Organic Salts: The Case of the Antiplasmodial Drug Piperaquine

Crystal growth & design, 2019-02, Vol.19 (2), p.1399-1410

2019

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X‐ray constrained spin‐coupled technique: theoretical details and further assessment of the method

Acta crystallographica. Section A, Foundations and advances, 2019-11, Vol.75 (6), p.778-797

2019

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Quantification of the Magnetic Anisotropy of a Single‐Molecule Magnet from the Experimental Electron Density

Angewandte Chemie International Edition, 2020-11, Vol.59 (47), p.21203-21209

International ed. in English, 2020

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Monte Carlo simulations of electron interactions with the DNA molecule: A complete set of physics models for Geant4-DNA simulation toolkit

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2023-09, Vol.542, p.51-60

2023

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Insights on spin-density delocalization/polarization mechanisms through the source function

Acta crystallographica. Section A, Foundations and advances, 2017-12, Vol.73 (a2), p.C1434-C1434

2017

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Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2017-08, Vol.73 (4), p.565-583

2017

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An Electron Density Source‐Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States

Journal of computational chemistry, 2018-07, Vol.39 (18), p.1112-1128

2018

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Electron transport in DNA bases: An extension of the Geant4-DNA Monte Carlo toolkit

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2021-02, Vol.488, p.70-82

2021

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On the solubility of azodicarbonamide in water/DMSO mixtures: an experimental and computational study

Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules

Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X‑ray Structure

Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster

Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique

Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions

Introduction of a weighting scheme for the X‐ray restrained wavefunction approach: advantages and drawbacks

Experimental X‑ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4

Climbing Jacob's Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions

Molecular dynamics investigation of benzoic acid in confined spaces

Alkene carboamination/oxidative denitrogenation of 3-allyl-3-hydrazinylindolin-2-ones: one-pot entry to spirocyclopropyloxindoles

QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals

Accurate refinement of hydrogen-atom positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals

X‐ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations

Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods

Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis

Correlations of Crystal Structure and Solubility in Organic Salts: The Case of the Antiplasmodial Drug Piperaquine

X‐ray constrained spin‐coupled technique: theoretical details and further assessment of the method

Quantification of the Magnetic Anisotropy of a Single‐Molecule Magnet from the Experimental Electron Density

Monte Carlo simulations of electron interactions with the DNA molecule: A complete set of physics models for Geant4-DNA simulation toolkit

Insights on spin-density delocalization/polarization mechanisms through the source function

Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function

An Electron Density Source‐Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States

Electron transport in DNA bases: An extension of the Geant4-DNA Monte Carlo toolkit

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