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The Cis-Effect Explained Using Next-Generation QTAIM

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.6099

2022

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QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (25), p.4778-4792

2017

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Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

Molecules (Basel, Switzerland), 2019-08, Vol.24 (16), p.2875

2019

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Ammonium Phosphotungstate Bonded on Imidazolized Activated Carbon for Selective Catalytic Rearrangement of α-Epoxypinane to Carveol

Catalysts, 2024-01, Vol.14 (1), p.36

2024

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A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor

Journal of computational chemistry, 2016-11, Vol.37 (29), p.2588-2596

2016

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Tools for overcoming reliance on energy-based measures in chemistry: a tutorial review

Chemical Society reviews, 2023-08, Vol.52 (17), p.5861-5874

2023

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Ionic liquid-functionalized biochar sulfonic acid as a biomimetic catalyst for hydrolysis of cellulose and bamboo under microwave irradiation

Green chemistry : an international journal and green chemistry resource : GC, 2012-01, Vol.14 (7), p.1928-1934

2012

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The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions

Physical chemistry chemical physics : PCCP, 2013-11, Vol.15 (41), p.17823-17836

2013

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Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules

Wiley interdisciplinary reviews. Computational molecular science, 2022-11, Vol.12 (6), p.e1611-n/a

2022

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Controlling Achiral and Chiral Properties with an Electric Field: A Next-Generation QTAIM Interpretation

Symmetry (Basel), 2022-10, Vol.14 (10), p.2075

2022

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Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density

The Journal of chemical physics, 2011-06, Vol.134 (23), p.234106-234106-9

2011

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Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective

International journal of quantum chemistry, 2022-05, Vol.122 (10), p.n/a

2022

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3-D bond-paths of QTAIM and the stress tensor in neutral lithium clusters, Li m (m = 2-5), presented on the Ehrenfest force molecular graph

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (2), p.864-877

2020

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The chirality of isotopomers of glycine compared using next‐generation QTAIM

International journal of quantum chemistry, 2022-08, Vol.122 (15), p.n/a

2022

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Fatigue and photochromism S1 excited state reactivity of diarylethenes from QTAIM and the stress tensor

International journal of quantum chemistry, 2018-07, Vol.118 (13), p.n/a

2018

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Stress tensor eigenvector following with next‐generation quantum theory of atoms in molecules

International journal of quantum chemistry, 2019-04, Vol.119 (7), p.n/a

2019

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Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene

International journal of quantum chemistry, 2021-04, Vol.121 (8), p.n/a

2021

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Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM

Journal of molecular modeling, 2012-09, Vol.18 (9), p.4225-4237

2012

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Next‐generation quantum theory of atoms in molecules for the ground and excited state of the ring‐opening of cyclohexadiene

International journal of quantum chemistry, 2019-04, Vol.119 (8), p.n/a

2019

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Response of the mechanical and chiral character of ethane to ultra‐fast laser pulses

Journal of computational chemistry, 2024-01, Vol.45 (3), p.150-158

2024

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The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective

Physical chemistry chemical physics : PCCP, 2014-04, Vol.16 (15), p.7115-7126

2014

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Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (4), p.259-252

2020

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An explanation of the unusual strength of the hydrogen bond in small water clusters

International journal of quantum chemistry, 2020-10, Vol.120 (19), p.n/a

2020

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Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields

International journal of quantum chemistry, 2021-03, Vol.121 (6), p.n/a

2021

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Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices

Journal of computational chemistry, 2023-08, Vol.44 (21), p.1776-1785

2023

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The Cis-Effect Explained Using Next-Generation QTAIM

QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor

Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

Ammonium Phosphotungstate Bonded on Imidazolized Activated Carbon for Selective Catalytic Rearrangement of α-Epoxypinane to Carveol

A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor

Tools for overcoming reliance on energy-based measures in chemistry: a tutorial review

Ionic liquid-functionalized biochar sulfonic acid as a biomimetic catalyst for hydrolysis of cellulose and bamboo under microwave irradiation

The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions

Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules

Controlling Achiral and Chiral Properties with an Electric Field: A Next-Generation QTAIM Interpretation

Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density

Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective

3-D bond-paths of QTAIM and the stress tensor in neutral lithium clusters, Li m (m = 2-5), presented on the Ehrenfest force molecular graph

The chirality of isotopomers of glycine compared using next‐generation QTAIM

Fatigue and photochromism S1 excited state reactivity of diarylethenes from QTAIM and the stress tensor

Stress tensor eigenvector following with next‐generation quantum theory of atoms in molecules

Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene

Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM

Next‐generation quantum theory of atoms in molecules for the ground and excited state of the ring‐opening of cyclohexadiene

Response of the mechanical and chiral character of ethane to ultra‐fast laser pulses

The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective

Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective

An explanation of the unusual strength of the hydrogen bond in small water clusters

Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields

Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices

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