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New Way for Probing Bond Strength

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-03, Vol.124 (9), p.1850-1860

2020

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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (27), p.17928-17936

2017

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The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

Chemphyschem, 2018-03, Vol.19 (6), p.724-735

2018

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Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12983-12990

2011

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NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

Journal of chemical theory and computation, 2011-03, Vol.7 (3), p.625-632

2011

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Are Bond Critical Points Really Critical for Hydrogen Bonding?

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3263-3266

2013

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Revealing Noncovalent Interactions

Journal of the American Chemical Society, 2010-05, Vol.132 (18), p.6498-6506

2010

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Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds

Journal of the American Chemical Society, 2013-05, Vol.135 (19), p.7296-7303

2013

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An Organocopper(III) Fluoride Triggering C−CF3 Bond Formation

Angewandte Chemie International Edition, 2024-03, Vol.63 (11), p.e202319412-n/a

International ed. in English, 2024

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Topological Approaches to the Chemical Bond

1, 2023

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Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design

Journal of the American Chemical Society, 2017-01, Vol.139 (3), p.1261-1274

2017

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Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities

Chemistry : a European journal, 2012-11, Vol.18 (48), p.15523-15536

2012

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Quantum Crystallography: Current Developments and Future Perspectives

Chemistry : a European journal, 2018-08, Vol.24 (43), p.10881-10905

2018

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Orbital energies and nuclear forces in DFT: Interpretation and validation

Journal of computational chemistry, 2021-02, Vol.42 (5), p.334-343

2021

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Valence‐Shell Electron‐Pair Repulsion Theory Revisited: An Explanation for Core Polarization

Chemistry : a European journal, 2019-08, Vol.25 (46), p.10938-10945

2019

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New electron delocalization tools to describe the aromaticity in porphyrinoids

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (4), p.2787-2796

2018

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NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.6456-6470

2019

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Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins

Chemistry : a European journal, 2023-01, Vol.29 (6), p.e202202264-n/a

2023

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Interpretation of the reduced density gradient

Molecular physics, 2016-04, Vol.114 (7-8), p.1406-1414

2016

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Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data

Journal of physical chemistry. C, 2019-02, Vol.123 (8), p.4767-4772

2019

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NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

Wiley interdisciplinary reviews. Computational molecular science, 2021-03, Vol.11 (2), p.e1497-n/a

2021

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The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems

Journal of chemical information and modeling, 2023-08, Vol.63 (15), p.4483-4489

2023

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Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid‑β Fibrils

The journal of physical chemistry. B, 2017-09, Vol.121 (38), p.8926-8934

2017

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Molecular insight into endosulfan degradation by Ese protein from Arthrobacter: Evidence-based structural bioinformatics and quantum mechanical calculations

Proteins, structure, function, and bioinformatics, 2024-02, Vol.92 (2), p.302-313

2024

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A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C–C Bonds

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (1), p.176-184

2020

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New Way for Probing Bond Strength

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

Are Bond Critical Points Really Critical for Hydrogen Bonding?

Revealing Noncovalent Interactions

Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds

An Organocopper(III) Fluoride Triggering C−CF3 Bond Formation

Topological Approaches to the Chemical Bond

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design

Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities

Quantum Crystallography: Current Developments and Future Perspectives

Orbital energies and nuclear forces in DFT: Interpretation and validation

Valence‐Shell Electron‐Pair Repulsion Theory Revisited: An Explanation for Core Polarization

New electron delocalization tools to describe the aromaticity in porphyrinoids

NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems

Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins

Interpretation of the reduced density gradient

Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data

NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems

Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid‑β Fibrils

Molecular insight into endosulfan degradation by Ese protein from Arthrobacter: Evidence-based structural bioinformatics and quantum mechanical calculations

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C–C Bonds

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