Related references
Note: Only part of the references are listed.First principles study of dense and metallic nitric sulfur hydrides
Xiaofeng Li et al.
COMMUNICATIONS CHEMISTRY (2021)
In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts
Stefano Racioppi et al.
CHEMISTRY-A EUROPEAN JOURNAL (2021)
Hard-Soft Chemistry Design Principles for Predictive Assembly of Single Molecule-Metal Junctions
Hannah E. Skipper et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects
Francesco Sessa et al.
CHEMPHYSCHEM (2021)
Thermochemical electronegativities of the elements
Christian Tantardini et al.
NATURE COMMUNICATIONS (2021)
Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors
Kasper Tolborg et al.
CHEMISTRY OF MATERIALS (2021)
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle
Ramon Alain Miranda-Quintana et al.
THEORETICAL CHEMISTRY ACCOUNTS (2021)
Description of Resonant Inelastic X-Ray Scattering in Correlated Metals
Keith Gilmore et al.
PHYSICAL REVIEW X (2021)
Relating atomic energy, radius and electronegativity through compression
Martin Rahm et al.
CHEMICAL SCIENCE (2021)
Efficient charge transfer in aluminum-cobalt layered double hydroxide derived from Co-ZIF for enhanced catalytic degradation of tetracycline through peroxymonosulfate activation
Jiao Cao et al.
CHEMICAL ENGINEERING JOURNAL (2020)
Non-Bonded Radii of the Atoms Under Compression
Martin Rahm et al.
CHEMPHYSCHEM (2020)
Electronegativity equalization: taming an old problem with new tools
J. Luis Casals-Sainz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression
Martin Rahm et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
One-pot synthesis of a novel hierarchical Co(II)-doped TiO2 nanostructure: Toward highly active and durable catalyst of peroxymonosulfate activation for degradation of antibiotics and other organic pollutants
Hao Wang et al.
CHEMICAL ENGINEERING JOURNAL (2019)
Nine questions on energy decomposition analysis
Juan Andres et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Influence of Anion Charge on Li Ion Diffusion in a New Solid-State Electrolyte, Li3LaI6
Zhenming Xu et al.
CHEMISTRY OF MATERIALS (2019)
Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy
Martin Rahm et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Energy decomposition analysis
Lili Zhao et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides HnXOH
Malte Fugel et al.
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Note: Maximum hardness and minimum electrophilicity principles
Ramon Alain Miranda-Quintana et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
Yuezhi Mao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Elementary Derivation of the |Δμ| Big Is Good Rule
Ramon Alain Miranda-Quintana et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Electronegativity-a perspective
Peter Politzer et al.
JOURNAL OF MOLECULAR MODELING (2018)
Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach
Lindsey N. Anderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
CF2H, a Hydrogen Bond Donor
Chanan D. Sessler et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds
Daniel S. Levine et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
Ka Un Lao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Distinguishing Bonds
Martin Rahm et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns
Maximillian J. S. Phipps et al.
CHEMICAL SOCIETY REVIEWS (2015)
Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning
Martin Rahm et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Can the electronegativity equalization method predict spectroscopic properties?
T. Verstraelen et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)
Symmetry Laws Improve Electronegativity Equalization by Orders of Magnitude and Call for a Paradigm Shift in Conceptual Density Functional Theory
Laszlo von Szentpaly
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Conceptual DFT: chemistry from the linear response function
Paul Geerlings et al.
CHEMICAL SOCIETY REVIEWS (2014)
Electronegativity Estimator Built on QTAIM-Based Domains of the Bond Electron Density
David Ferro-Costas et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
Chemical Potential of Molecules Contrasted to Averaged Atomic Electronegativities: Alarming Differences and Their Theoretical Rationalization
Dipankar Datta et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Energy decomposition analysis
Moritz von Hopffgarten et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Average Local Ionization Energies as a Route to Intrinsic Atomic Electronegativities
Peter Politzer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Electrophilicity Equalization Principle
Pratim Kumar Chattaraj et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Energy decomposition analysis of covalent bonds and intermolecular interactions
Peifeng Su et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Enzymatic Catalysis: The Emerging Role of Conceptual Density Functional Theory
Goedele Roos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Bond orbitals from chemical valence theory
Artur Michalak et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Conceptual DFT: the chemical relevance of higher response functions
P. Geerlings et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons
Paul W. Ayers
JOURNAL OF MATHEMATICAL CHEMISTRY (2008)
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
Rustarn Z. Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
On the electronegativity nonlocality paradox
Paul W. Ayers
THEORETICAL CHEMISTRY ACCOUNTS (2007)
One- and two-center physical space partitioning of the energy in the density functional theory
P. Salvador et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
On the foundations of chemical reactivity theory
Morrel H. Cohen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Conceptual density-functional theory for general chemical reactions, including those that are neither charge- nor frontier-orbital-controlled. 1. Theory and derivation of a general-purpose reactivity indicator
James S. M. Anderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Pair interaction energy decomposition analysis
Dmitri G. Fedorov et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Understanding the Woodward-Hoffmann rules by using changes in electron density
Paul W. Ayers et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Bond paths as privileged exchange channels
A. Martin Pendas et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Relationship between the charge distribution and dipole moment functions of CO and the related molecules CS, SiO, and SiS
James F. Harrison
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory
MV Putz
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
A molecular energy decomposition scheme for atoms in molecules
E Francisco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Natural energy decomposition analysis: Extension to density functional methods and analysis of cooperative effects in water clusters
ED Glendening
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules
MA Blanco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
A new scale of electronegativity based on absolute radii of atoms
DC Ghosh
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2005)
Perturbative perspectives on the chemical reaction prediction problem
PW Ayers et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Energy partitioning for fuzzy atoms
P Salvador et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The electronic structure of Mn in oxides, coordination complexes, and the oxygen-evolving complex of photosystem II studied by resonant inelastic X-ray scattering
P Glatzel et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Conceptual density functional theory
P Geerlings et al.
CHEMICAL REVIEWS (2003)
Negative Fukui functions:: New insights based on electronegativity equalization
P Bultinck et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Electronegativity from Avogadro to Pauling: II. Late nineteenth- and early twentieth-century developments
WB Jensen
JOURNAL OF CHEMICAL EDUCATION (2003)
Resonant scattering of X rays as a probe of valence and hybridization in solids
C Dallera et al.
STRUCTURAL CHEMISTRY (2003)
Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix
P Bultinck et al.
CHEMICAL PHYSICS LETTERS (2002)
The electronegativity equalization method II: Applicability of different atomic charge schemes
P Bultinck et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
HSAB matching and mismatching in selective catalysis and synthesis
S Woodward
TETRAHEDRON (2002)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
YR Mo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited
PW Ayers et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)