Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

Theoretical Prediction of Hydrogen-Bond Basicity pKBHX Using Quantum Chemical Topology Descriptors

(2014) Anthony J. Green et al.   Journal of Chemical Information and Modeling

Properties of atoms in electronically excited molecules within the formalism of TDDFT

(2014) Eric Iván Sánchez-Flores et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Descriptor Selection Methods in Quantitative Structure–Activity Relationship Studies: A Review Study

(2013) Mohsen Shahlaei   CHEMICAL REVIEWS

Physicochemical properties of exogenous molecules correlated with their biological efficacy as protectors against carcinogenesis and inflammation

(2013) René V. Bensasson et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Characterization of Heterocyclic Rings through Quantum Chemical Topology

(2013) Mark Z. Griffiths et al.   Journal of Chemical Information and Modeling

The chemical bond in external electric fields: Energies, geometries, and vibrational Stark shifts of diatomic molecules

(2013) Shahin Sowlati-Hashjin et al.   JOURNAL OF CHEMICAL PHYSICS

Anomeric Effect in Halogenated Methanols: A Quantum Theory of Atoms in Molecules Study

(2013) David Ferro-Costas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting Mutation-Induced Stark Shifts in the Active Site of a Protein with a Polarized Force Field

(2013) Xianwei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modern charge density studies: the entanglement of experiment and theory

(2013) Piero Macchi   Crystallography Reviews

QM/MM Prediction of the Stark Shift in the Active Site of a Protein

(2012) Daniel J. Sandberg et al.   Journal of Chemical Theory and Computation

Advances in Understanding of Chemical Bonding: Inputs from Experimental and Theoretical Charge Density Analysis

(2012) Deepak Chopra   JOURNAL OF PHYSICAL CHEMISTRY A

Atoms in molecules as non-overlapping, bounded, space-filling open quantum systems

(2012) Richard F. W. Bader et al.   Foundations of Chemistry

Electrostatic Fields near the Active Site of Human Aldose Reductase: 2. New Inhibitors and Complications Caused by Hydrogen Bonds

(2011) Lin Xu et al.   BIOCHEMISTRY

Electron-density descriptors as predictors in quantitative structure–activity/property relationships and drug design

(2011) Chérif F Matta et al.   Future Medicinal Chemistry

The Kernel energy method: Application to graphene and extended aromatics

(2011) Lulu Huang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

π-Stacking between Casiopeinas® and DNA bases

(2011) Rodrigo Galindo-Murillo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of external electric fields on double proton transfer kinetics in the formic acid dimer

(2011) Alya A. Arabi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen–hydrogen bonding: A stabilizing interaction in strained chelating rings of metal complexes in aqueous phase

(2010) Ignacy Cukrowski et al.   CHEMICAL PHYSICS LETTERS

The bioisosteric similarity of the tetrazole and carboxylate anions: Clues from the topologies of the electrostatic potential and of the electron density

(2010) Chérif F. Matta et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution

(2010) Glenn I. Hawe et al.   Journal of Chemical Information and Modeling

Is your QSAR/QSPR descriptor real or trash?

(2010) Rudolf Kiralj et al.   JOURNAL OF CHEMOMETRICS

Basis Set and Method Dependence in Quantum Theory of Atoms in Molecules Calculations for Covalent Bonds

(2010) Mirosław Jabłoński et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes toTetrahymena pyriformis

(2010) S. Kar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

pKaPrediction from “Quantum Chemical Topology” Descriptors

(2009) A. P. Harding et al.   Journal of Chemical Information and Modeling

Quantitative estimates of transferability of the QTAIM descriptors. Case study of the substituted hydropyrimidines

(2009) Alexey A. Rykounov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Prediction of Interaction Energies of Substituted Hydrogen-Bonded Watson−Crick Cytosine:Guanine8XBase Pairs

(2009) Chunxia Xue et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase

(2009) Bertrand Fournier et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Elucidation of the Phosphate Binding Mode of DING Proteins Revealed by Subangstrom X-ray Crystallography

(2009) Dorothee Liebschner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors

(2009) Mike Devereux et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kernel energy method applied to vesicular stomatitis virus nucleoprotein

(2009) Lulu Huang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors

(2008) Kunal Roy et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

An appraisal of Poincaré–Hopf relation and application to topography of molecular electrostatic potentials

(2008) D. Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Nitrile and thiocyanate IR probes: Quantum chemistry calculation studies and multivariate least-square fitting analysis

(2008) Jun-Ho Choi et al.   JOURNAL OF CHEMICAL PHYSICS

Toward anab initiofragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment

(2008) Michael Devereux et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Molecular Origins of Volumetric Data

(2008) Tigran V. Chalikian   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring Predictive QSAR Models Using Quantum Topological Molecular Similarity (QTMS) Descriptors for Toxicity of Nitroaromatics toSaccharomyces cerevisiae

(2008) Kunal Roy et al.   Quantitative structure-activity relationships & combinatorial science

The Calculation of Polar Surface Area from First Principles: An Application of Quantum Chemical Topology to Drug Design

(2007) Ian Bytheway et al.   ChemMedChem