Related references
Note: Only part of the references are listed.The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations
Tom Bettens et al.
CHEMICAL SCIENCE (2020)
Temperature-dependent approach to chemical reactivity concepts in density functional theory
Jose L. Gazquez et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2019)
Alchemical Normal Modes Unify Chemical Space
Stijn Fias et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory
Donghai Yu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties
Tom Bettens et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept
Robert Balawender et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study
Youer Deng et al.
MOLECULAR PHYSICS (2018)
Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy
Marco Franco-Perez et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60
Robert Balawender et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Reply to the Comment on Revisiting the definition of local hardness and hardness kernel' by C. Morell, F. Guegan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04100D
Marco Franco-Perez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Comment on Revisiting the definition of local hardness and hardness kernel by C. A. Polanco-Ramirez, M. Franco-Perez, J. Carmona-Espindola, J. L. Gazquez and P. W. Ayers, Phys. Chem. Chem. Phys., 2017, 19, 12355
F. Guegan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness
Marco Franco-Perez et al.
JOURNAL OF MOLECULAR MODELING (2018)
The axiomatic approach to chemical concepts
Paul W. Ayers et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)
Baird's Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity
Donghai Yu et al.
ACS OMEGA (2018)
Thermodynamic responses of electronic systems
Marco Franco-Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Finite temperature grand canonical ensemble study of the minimum electrophilicity principle
Ramon Alain Miranda-Quintana et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
How predictive could alchemical derivatives be?
Macarena Munoz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Revisiting the definition of local hardness and hardness kernel
Carlos A. Polanco-Ramirez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory
Donghai Yu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Chemical transferability of functional groups follows from the nearsightedness of electronic matter
Stijn Fias et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
An explicit approach to conceptual density functional theory descriptors of arbitrary order
Farnaz Heidar-Zadeh et al.
CHEMICAL PHYSICS LETTERS (2016)
Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis
Tim Stauch et al.
CHEMICAL REVIEWS (2016)
When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory
Farnaz Heidar-Zadeh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Using the general-purpose reactivity indicator: challenging examples
James S. M. Anderson et al.
JOURNAL OF MOLECULAR MODELING (2016)
Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules
Xia-Yu Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions
Ranajit Saha et al.
MOLECULES (2016)
Fractional electron number, temperature, and perturbations in chemical reactions
Ramon Alain Miranda-Quintana et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Symmetry-adapted reaction electronic flux in cycloaddition reactions
Nery Villegas-Escobar et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
Average electronic energy is the central quantity in conceptual chemical reactivity theory
Marco Franco-Perez et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint
Paul Geerlings et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities
T. Stuyver et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures
Marco Franco-Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Local and linear chemical reactivity response functions at finite temperature in density functional theory
Marco Franco-Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions
Wenjie Wu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach
T. Stuyver et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory
Zino Boisdenghien et al.
MOLECULAR PHYSICS (2015)
Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory
Frank De Proft et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Density functional reactivity theory study of S(N)2 reactions from the information-theoretic perspective
Zemin Wu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Insights into the chemical meanings of the reaction electronic flux
Christophe Morell et al.
THEORETICAL CHEMISTRY ACCOUNTS (2015)
A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He-CS2 complex
Jing Shang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2015)
Stability and structural dynamics of Be32- clusters
Sukanta Mondal et al.
CHEMICAL PHYSICS LETTERS (2014)
Conceptual DFT: chemistry from the linear response function
Paul Geerlings et al.
CHEMICAL SOCIETY REVIEWS (2014)
Reactivity dynamics of confined atoms in the presence of an external magnetic field
Munmun Khatua et al.
EUROPEAN PHYSICAL JOURNAL D (2014)
The spin polarized linear response from density functional theory: Theory and application to atoms
Stijn Fias et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Differentiable but exact formulation of density-functional theory
Simen Kvaal et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States
Patrick Bultinck et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity
Shubin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell
Zino Boisdenghien et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
How often is the minimum polarizability principle violated?
Shamus A. Blair et al.
CHEMICAL PHYSICS LETTERS (2013)
Shannon entropy density as a descriptor of Coulomb systems
A. Nagy
CHEMICAL PHYSICS LETTERS (2013)
First Principles View on Chemical Compound Space: Gaining Rigorous Atomistic Control of Molecular Properties
O. Anatole von Lilienfeld
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Fukui function and response function for nonlocal and fractional systems
Degao Peng et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms
Zino Boisdenghien et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Exploring Chemical Space with the Alchemical Derivatives
Robert Balawender et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States
Patrick Bultinck et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Is hyper-hardness more chemically relevant than expected?
Christophe Morell et al.
JOURNAL OF MOLECULAR MODELING (2013)
On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions
Sudip Pan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Electron-Attachment-Induced DNA Damage: Instantaneous Strand Breaks
Emilie Cauet et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails
Vincent Tognetti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel
Stijn Fias et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
Diego R. Alcoba et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies
Carlos Cardenas et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
The Woodward-Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory
Paul Geerlings et al.
ACCOUNTS OF CHEMICAL RESEARCH (2012)
Understanding chemical binding using the Berlin function and the reaction force
Debajit Chakraborty et al.
CHEMICAL PHYSICS LETTERS (2012)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
Analytical evaluation of Fukui functions and real-space linear response function
Weitao Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Higher order alchemical derivatives from coupled perturbed self-consistent field theory
Michal Lesiuk et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory
Carlos Cardenas et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane
Rodolfo O. Esquivel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Regaining the Woodward-Hoffmann rules for chelotropic reactions via conceptual DFT
Pablo Jaque et al.
CANADIAN JOURNAL OF CHEMISTRY (2010)
Computing Second-Order Functional Derivatives with Respect to the External Potential
Nick Sablon et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Density functional based reactivity parameters: Thermodynamic or kinetic concepts?
Patricio Fuentealba et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)
Electrophilicity Equalization Principle
Pratim Kumar Chattaraj et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
The Linear Response Kernel: Inductive and Resonance Effects Quantified
Nick Sablon et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
The activation strain model of chemical reactivity
Willem-Jan van Zeist et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2010)
Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory
T. Gal et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurate ab initio energy gradients in chemical compound space
O. Anatole von Lilienfeld
JOURNAL OF CHEMICAL PHYSICS (2009)
Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential
Christophe Morell et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential
Carlos Cardenas et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene
Mitchell T. Ong et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems
Paula Mori-Sanchez et al.
PHYSICAL REVIEW LETTERS (2009)
Universal mathematical identities in density functional theory:: Results from three different spin-resolved representations
P. Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Dual descriptors within the framework of spin-polarized density functional theory
E. Chamorro et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Initial hardness response and hardness profiles in the study of Woodward-Hoffmann rules for electrocyclizations
F. De Proft et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions
Eleonora Echegaray et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Intrinsic Nucleofugality Scale within the Framework of Density Functional Reactivity Theory
Lies Broeckaert 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)
Electric field response of molecular reactivity descriptors: a case study
Rahul Kar et al.
THEORETICAL CHEMISTRY ACCOUNTS (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)
Local hardness: a critical account
Pratim K. Chattaraj et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
A connection between softness and magnetizability
P. K. Chattaraj et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Steric effect: A quantitative description from density functional theory
Shubin Liu
JOURNAL OF CHEMICAL PHYSICS (2007)
Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals
Paul W. Ayers et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions
Nick Sablon et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory
O. Anatole von Lilienfeld et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Conceptual density-functional theory for general chemical reactions, including those that are neither charge- nor frontier-orbital-controlled. 2. Application to molecules where frontier molecular orbital theory fails
James S. M. Anderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals
B. Pinter et al.
JOURNAL OF ORGANIC CHEMISTRY (2007)
Update 1 of: Electrophilicity Index
Pratim Kumar Chattaraj et al.
CHEMICAL REVIEWS (2007)
Understanding the Woodward-Hoffmann rules by using changes in electron density
Paul W. Ayers et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
A new perspective on chemical and physical processes: the reaction force
A. Toro-Labbe et al.
MOLECULAR PHYSICS (2007)
Woodward-Hoffmann rules in density functional theory: Initial hardness response
Frank De Proft et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Molecular grand-canonical ensemble density functional theory and exploration of chemical space
O. Anatole von Lilienfeld et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A possible union of chemical bonding, reactivity, and kinetics
Pratim Kumar Chattaraj et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Minimum magnetizability principle
Akhilesh Tanwar et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Theoretical support for using the Δf(r) descriptor
Christophe Morell et al.
CHEMICAL PHYSICS LETTERS (2006)
Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols
J Padmanabhan et al.
CHEMICAL RESEARCH IN TOXICOLOGY (2006)
Philicity indices within the spin-polarized density-functional theory framework -: art. no. 044105
E Chamorro et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Electrophilicity index
Pratim Kumar Chattaraj et al.
CHEMICAL REVIEWS (2006)
Hardness and softness reactivity kernels within the spin-polarized density-functional theory
E Chamorro et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory -: art. no. 114107
E Chamorro et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Regioselectivity in the [2+2] cyclo-addition reaction of triplet carbonyl compounds to substituted alkenes (Paterno-Buchi reaction):: A spin-polarized conceptual DFT approach
B Pintér et al.
JOURNAL OF CHEMICAL SCIENCES (2005)
Nearsightedness of electronic matter
E Prodan et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenes
F De Proft et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Variation of electrophilicity during molecular vibrations and internal rotations
R Parthasarathi et al.
THEORETICAL CHEMISTRY ACCOUNTS (2005)
Local descriptors around a transition state: A link between chemical bonding and reactivity
PK Chattaraj et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
What is an atom in a molecule?
RG Parr et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Perturbative perspectives on the chemical reaction prediction problem
PW Ayers et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
New dual descriptor for chemical reactivity
C Morell et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Indices for predicting the quality of leaving groups
PW Ayers et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Regioselectivity in the chemical reactions between molecules and protons: A quantum fluid density functional study
PK Chattaraj et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Spin-philicity and spin-donicity of substituted carbenes, silylenes, germylenes, and stannylenes
J Oláh et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Relative hardness as a measure of aromaticity
F De Proft et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
Effect of electric field on the global and local reactivity indices
R Parthasarathi et al.
CHEMICAL PHYSICS LETTERS (2003)
Fisher information in density functional theory
A Nagy
JOURNAL OF CHEMICAL PHYSICS (2003)
Relations among several nuclear and electronic density functional reactivity indexes
M Torrent-Sucarrat et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Variation of the electrophilicity index along the reaction path
E Chamorro et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Conceptual density functional theory
P Geerlings et al.
CHEMICAL REVIEWS (2003)
HSAB principle applied to the time evolution of chemical reactions
PK Chattaraj et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Theoretical evaluation of the global and local electrophilicity patterns of singlet carbenes
P Pérez
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
M Torrent-Sucarrat et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The electronegativity equalization method I: Parametrization and validation for atomic charge calculations
P Bultinck et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
The electronegativity equalization method II: Applicability of different atomic charge schemes
P Bultinck et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena
P Pérez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations
M Torrent-Sucarrat et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Electronic structure principles and atomic shell structure
PK Chattaraj et al.
JOURNAL OF CHEMICAL EDUCATION (2001)
Conceptual and computational DFT in the study of aromaticity
F De Proft et al.
CHEMICAL REVIEWS (2001)
Nuclear Fukui function and Berlin's binding function: Prediction of the Jahn-Teller distortion
R Balawender et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Reactivity dynamics in atom-field interactions: A quantum fluid density functional study
PK Chattaraj et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Using Sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes
S Gutiérrez-Oliva et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Information theory, atoms in molecules, and molecular similarity
RF Nalewajski et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)
The mechanical strength of a covalent bond calculated by density functional theory
MK Beyer
JOURNAL OF CHEMICAL PHYSICS (2000)
Perspective on Density-functional theory for fractional particle number: derivative discontinuities of the energy Perdew JP, Parr RG, Levy M, Balduz JL Jr
YK Zhang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2000)