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Can the electronegativity equalization method predict spectroscopic properties?

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-02, Vol.136, p.76-80

2015

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Tetravalent Doping of CeO2: The Impact of Valence Electron Character on Group IV Dopant Influence

Journal of the American Ceramic Society, 2014-01, Vol.97 (1), p.258-266

2014

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Molecular Dynamics and Umbrella Sampling Study of Stabilizing Factors in Cyclic Peptide-Based Nanotubes

The journal of physical chemistry. B, 2012-08, Vol.116 (33), p.9922-9933

2012

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The Significance of Parameters in Charge Equilibration Models

Journal of chemical theory and computation, 2011-06, Vol.7 (6), p.1750-1764

2011

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The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (34), p.7895-7901

2002

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The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (34), p.7887-7894

2002

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Analyzing toxicity through electrophilicity

Molecular diversity, 2006-05, Vol.10 (2), p.119-131

2006

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QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors

European journal of medicinal chemistry, 2009-02, Vol.44 (2), p.869-876

2009

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High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-11, Vol.108 (46), p.10359-10366

2004

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An atom counting strategy towards analyzing the biological activity of sex hormones

European journal of medicinal chemistry, 2007-11, Vol.42 (11), p.1365-1369

2007

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Determination of the Stereochemistry of 3-Hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]- pyridine by Vibrational Circular Dichroism and the Effect of DFT Integration Grids

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-01, Vol.107 (4), p.542-553

2003

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Determination of the Absolute Configuration of Three as-Hydrindacene Compounds by Vibrational Circular Dichroism

Journal of organic chemistry, 2005-11, Vol.70 (23), p.9103-9114

2005

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Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons

Journal of physical organic chemistry, 2005-08, Vol.18 (8), p.706-718

2005

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Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM)

Journal of chemical information and modeling, 2006-07, Vol.46 (4), p.1657-1665

2006

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FA-SIFT study of the reactions of H3O+·(H2O)n (n=0, 1, 2), NO+ and O2+ with the terpenoid aldehydes citral, citronellal and myrtenal and their alcohol analogues

International journal of mass spectrometry, 2015-03, Vol.379, p.52-59

2015

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Negative Fukui functions: New insights based on electronegativity equalization

The Journal of chemical physics, 2003-03, Vol.118 (10), p.4349-4356

2003

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FA-SIFT study of the reactions of H3O+·(H2O) (n= 0, 1, 2), NO+ and O2+ with the terpenoid aldehydes citral, citronellal and myrtenal and their alcohol analogues

International journal of mass spectrometry, 2015-03, Vol.379, p.52-59

2015

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The Hirshfeld-I method: atoms in molecules and chemical bonding perspective

Acta crystallographica. Section A, Foundations of crystallography, 2011-08, Vol.67 (a1), p.C85-C86

Bultinck, P.

2011

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Study of ion/molecule reactions of atmospherically important negative ions with methane sulfonic acid

International journal of mass spectrometry, 2002-12, Vol.221 (3), p.209-218

2002

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Multicenter Bond Indices As a New Means for the Quantitative Characterization of Homoaromaticity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-07, Vol.109 (29), p.6606-6609

2005

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More insight in multiple bonding with valence bond theory

Computational and theoretical chemistry, 2015-02, Vol.1053, p.180-188

2015

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Absolute configuration of the antimalarial erythro-mefloquine – vibrational circular dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative

RSC advances, 2016, Vol.6 (85), p.81461-81465

2016

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Addendum to “More insight in multiple bonding with valence bond theory” [Comput. Theor. Chem. 1053 (2015) 180–188]

Computational and theoretical chemistry, 2016-03, Vol.1079, p.70-70

2016

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Tetravalent Doping of CeO^sub 2^: The Impact of Valence Electron Character on Group IV Dopant Influence

Journal of the American Ceramic Society, 2014-01, Vol.97 (1), p.258

2014

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Tetravalent Doping of CeO 2 : The Impact of Valence Electron Character on Group IV Dopant Influence

Journal of the American Ceramic Society, 2014-01, Vol.97 (1), p.258-266

2014

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Can the electronegativity equalization method predict spectroscopic properties?

Tetravalent Doping of CeO2: The Impact of Valence Electron Character on Group IV Dopant Influence

Molecular Dynamics and Umbrella Sampling Study of Stabilizing Factors in Cyclic Peptide-Based Nanotubes

The Significance of Parameters in Charge Equilibration Models

The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes

The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations

Analyzing toxicity through electrophilicity

QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors

High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method

An atom counting strategy towards analyzing the biological activity of sex hormones

Determination of the Stereochemistry of 3-Hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]- pyridine by Vibrational Circular Dichroism and the Effect of DFT Integration Grids

Determination of the Absolute Configuration of Three as-Hydrindacene Compounds by Vibrational Circular Dichroism

Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons

Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM)

FA-SIFT study of the reactions of H3O+·(H2O)n (n=0, 1, 2), NO+ and O2+ with the terpenoid aldehydes citral, citronellal and myrtenal and their alcohol analogues

Negative Fukui functions: New insights based on electronegativity equalization

FA-SIFT study of the reactions of H3O+·(H2O) (n= 0, 1, 2), NO+ and O2+ with the terpenoid aldehydes citral, citronellal and myrtenal and their alcohol analogues

The Hirshfeld-I method: atoms in molecules and chemical bonding perspective

Study of ion/molecule reactions of atmospherically important negative ions with methane sulfonic acid

Multicenter Bond Indices As a New Means for the Quantitative Characterization of Homoaromaticity

More insight in multiple bonding with valence bond theory

Absolute configuration of the antimalarial erythro-mefloquine – vibrational circular dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative

Addendum to “More insight in multiple bonding with valence bond theory” [Comput. Theor. Chem. 1053 (2015) 180–188]

Tetravalent Doping of CeO^sub 2^: The Impact of Valence Electron Character on Group IV Dopant Influence

Tetravalent Doping of CeO 2 : The Impact of Valence Electron Character on Group IV Dopant Influence

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