Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the BeIIcomplexes of nitrilotriacetic acid and nitrilotri-3-propionic acid

Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributions

(2015) Ignacy Cukrowski et al.   Computational and Theoretical Chemistry

Role of Deprotonation Free Energies in pKa Prediction and Molecule Ranking

(2014) M. S. Bodnarchuk et al.   Journal of Chemical Theory and Computation

A Response to the Critical Comments on “One Molecule, Two Atoms, Three Views, Four Bonds?”

(2013) David Danovich et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

(2013) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

(2013) Ignacy Cukrowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The pyridyl group in ligand design for selective metal ion complexation and sensing

(2012) Robert D. Hancock   CHEMICAL SOCIETY REVIEWS

A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M2X2 (M=Li, Na, K; X=H, OH, F, Cl)

(2012) Piotr Dem'yanov et al.   CHEMISTRY-A EUROPEAN JOURNAL

A DFT study of the affinity of lanthanide and actinide ions for sulfur-donor and nitrogen-donor ligands in aqueous solution

(2012) Robert D. Hancock et al.   INORGANICA CHIMICA ACTA

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

(2012) Natacha Gillet et al.   Journal of Chemical Theory and Computation

Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding

(2012) Frank Weinhold   JOURNAL OF COMPUTATIONAL CHEMISTRY

Do Nonbonded H--H Interactions in Phenanthrene Stabilize It Relative to Anthracene? A Possible Resolution to this Question and Its Implications for Ligands such as 2,2′-Bipyridyl

(2012) Robert D. Hancock et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energetic and Geometrical Evidence of Nonbonding Character of Some Intramolecular Halogen···Oxygen and Other Y···Y Interactions

(2012) Mirosl̷aw Jabłoński   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate pKa calculations for trimethylaminium ion with a variety of basis sets and methods combined with CPCM continuum solvation methods

(2012) M. Abul Kashem Liton et al.   Computational and Theoretical Chemistry

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

A Density Functional Theory and Quantum Theory of Atoms-in-Molecules Analysis of the Stability of Ni(II) Complexes of Some Amino Alcohol Ligands

(2011) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Autobiography of Richard F. W. Bader

(2011) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes

(2011) Ignacy Cukrowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conformational Analysis of 18-Azacrown-6 and Its Bonding with Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses

(2011) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)

(2011) Mariusz Paweł Mitoraj   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Julia Contreras-García et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2010) Ignacy Cukrowski et al.   CHEMICAL PHYSICS LETTERS

A Density Functional Theory- and Atoms in Molecules-based Study of NiNTA and NiNTPA Complexes toward Physical Properties Controlling their Stability. A New Method of Computing a Formation Constant

(2010) Ignacy Cukrowski et al.   INORGANIC CHEMISTRY

Density Functional Theory and Isodesmic Reaction Based Prediction of Four Stepwise Protonation Constants, as logKH(n), for Nitrilotriacetic Acid. The Importance of a Kind and Protonated Form of a Reference Molecule Used

(2010) Krishna K. Govender et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X−H···π Hydrogen Bond

(2010) Sławomir J. Grabowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analyses of Dideuteriophenanthrene

(2009) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bonding in Endohedral Metallofullerenes as Studied by Quantum Theory of Atoms in Molecules

(2009) Alexey A. Popov  et al.   CHEMISTRY-A EUROPEAN JOURNAL

pKaPrediction from “Quantum Chemical Topology” Descriptors

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

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Low-spin complexes of Ni2+ with six NH3 and H2O ligands: A DFT–RX3LYP study

(2009) Pradeep R. Varadwaj et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Density Functional Theory in Prediction of Four Stepwise Protonation Constants for Nitrilotripropanoic Acid (NTPA)

(2009) Krishna K. Govender et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Paths Are Not Chemical Bonds

(2009) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)

(2009) Mariusz P. Mitoraj et al.   ORGANOMETALLICS

Chemical Bonding in the Inclusion Complex of He in Adamantane, He@adam: Antithesis and Complement

(2008) Moritz von Hopffgarten et al.   CHEMISTRY-A EUROPEAN JOURNAL

Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He2@C20H20Case Study

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL

Determination of pKa for dithiophosphinic acids using density functional theory

(2008) Michael T. Benson et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DFT-UX3LYP Studies on the Coordination Chemistry of Ni2+. Part 1: Six Coordinate [Ni(NH3)n(H2O)6−n]2+Complexes

(2008) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations

(2007) Mansoor Namazian et al.   CHEMICAL PHYSICS LETTERS