Paul W. Ayers

Paul W. Ayers's AcademicInfluence.com Rankings

Paul W. Ayers

Chemistry

#3617

World Rank

#4647

Historical Rank

Quantum Chemistry

#47

World Rank

#47

Historical Rank

chemistry Degrees

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Chemistry

Paul W. Ayers's Degrees

PhD Chemistry University of California, Berkeley
Bachelors Chemistry Stanford University

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Paul W. Ayers's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Critical analysis and extension of the Hirshfeld atoms in molecules. (2007) (485)
Perturbative perspectives on the chemical reaction prediction problem (2005) (372)
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity” (2000) (354)
What is an atom in a molecule? (2005) (318)
The physical basis of the hard/soft acid/base principle. (2007) (262)
Elucidating the hard/soft acid/base principle: a perspective based on half-reactions. (2006) (250)
The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons (2008) (201)
Understanding the Woodward-Hoffmann rules by using changes in electron density. (2007) (184)
Variational principles for describing chemical reactions: Condensed reactivity indices (2002) (151)
The density matrix renormalization group for ab initio quantum chemistry (2013) (149)
An elementary derivation of the hard/soft-acid/base principle. (2005) (142)
Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential. (2009) (141)
Variational principles for describing chemical reactions. Reactivity indices based on the external potential. (2001) (139)
A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals. (2013) (137)
A high performance grid-based algorithm for computing QTAIM properties (2009) (131)
Conceptual density functional theory: status, prospects, issues (2020) (129)
Critical thoughts on computing atom condensed Fukui functions. (2007) (127)
The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory. (2012) (123)
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. (2007) (114)
How ambiguous is the local kinetic energy? (2010) (113)
Uniqueness and basis set dependence of iterative Hirshfeld charges (2007) (113)
Local kinetic energy and local temperature in the density‐functional theory of electronic structure (2002) (112)
Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies. (2009) (105)
Indices for predicting the quality of leaving groups. (2005) (101)
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. (2016) (96)
Density per particle as a descriptor of Coulombic systems. (2000) (96)
Atoms in molecules, an axiomatic approach. I. Maximum transferability (2000) (93)
An electron-preceding perspective on the deformation of materials. (2009) (93)
Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition (2009) (91)
Local hardness equalization: exploiting the ambiguity. (2008) (87)
Removing electrons can increase the electron density: a computational study of negative Fukui functions. (2007) (85)
The maximum hardness principle implies the hard/soft acid/base rule. (2005) (85)
On the applicability of local softness and hardness. (2010) (83)
Potential functionals: dual to density functionals and solution to the v-representability problem. (2004) (81)
Information Theory, the Shape Function, and the Hirshfeld Atom (2006) (79)
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. (2007) (79)
Strategies for computing chemical reactivity indices (2001) (79)
Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Deltaf(r). (2008) (78)
An example where orbital relaxation is an important contribution to the Fukui function. (2005) (77)
On the importance of the "density per particle" (shape function) in the density functional theory. (2004) (76)
Efficient description of strongly correlated electrons with mean-field cost (2014) (75)
Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions. (2007) (74)
Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics. (2013) (74)
Density-functional theory calculations with correct long-range potentials (2003) (74)
Nine questions on energy decomposition analysis (2019) (70)
A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals (2013) (69)
ACKS2: atom-condensed Kohn-Sham DFT approximated to second order. (2013) (69)
Generalized density functional theories using the k-electron densities: Development of kinetic energy functionals (2005) (66)
The influence of orbital rotation on the energy of closed-shell wavefunctions (2014) (66)
Do the local softness and hardness indicate the softest and hardest regions of a molecule? (2008) (66)
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. (2017) (65)
Assessing the accuracy of new geminal-based approaches. (2014) (64)
Generalizations of the Hohenberg-Kohn theorem: I. Legendre transform constructions of variational principles for density matrices and electron distribution functions. (2006) (62)
An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces (2009) (62)
Charge Density and Chemical Reactions: A Unified View from Conceptual DFT (2011) (62)
Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix (2005) (61)
Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal. (2014) (58)
Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory. (2011) (58)
Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density. (2008) (56)
Universal mathematical identities in density functional theory: results from three different spin-resolved representations. (2008) (55)
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails. (2013) (54)
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations. (2012) (53)
Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures. (2015) (53)
Can one oxidize an atom by reducing the molecule that contains it? (2006) (52)
Woodward-Hoffmann rules in density functional theory: initial hardness response. (2006) (52)
On the electronegativity nonlocality paradox (2007) (51)
Scaling properties of information-theoretic quantities in density functional reactivity theory. (2015) (51)
Electron localization functions and local measures of the covariance (2005) (51)
Should negative electron affinities be used for evaluating the chemical hardness? (2011) (50)
Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon (2009) (50)
Necessary and sufficient conditions for the N-representability of density functionals (2007) (48)
Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density. (2011) (48)
Legendre-transform functionals for spin-density-functional theory. (2006) (47)
Chemical transferability of functional groups follows from the nearsightedness of electronic matter (2017) (46)
Fractional electron number, temperature, and perturbations in chemical reactions. (2016) (46)
Bond metallicity of materials from real space charge density distributions (2009) (46)
Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions. (2007) (45)
The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character. (2011) (44)
Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals. (2007) (44)
Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies. (2009) (43)
Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited. (2009) (43)
The Significance of Parameters in Charge Equilibration Models. (2011) (42)
Time-independent density-functional theory for excited states of Coulomb systems (2012) (42)
How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States. (2014) (41)
Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function. (2014) (41)
Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds. (2012) (40)
Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior. (2009) (40)
Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method. (2004) (39)
Alternative definition of exchange-correlation charge in density functional theory (1999) (39)
Time-independent (static) density-functional theories for pure excited states: Extensions and unification (2009) (39)
The Fukui potential and the capacity of charge and the global hardness of atoms. (2011) (39)
Axiomatic formulations of the Hohenberg-Kohn functional (2006) (39)
Local and linear chemical reactivity response functions at finite temperature in density functional theory. (2015) (39)
Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms. (2009) (38)
A Hamilton–Jacobi type equation for computing minimum potential energy paths (2006) (38)
Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory. (2009) (37)
Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals. (2015) (37)
Necessary conditions for the N-representability of pair distribution functions (2006) (37)
Kohn-Sham exchange-correlation potentials from second-order reduced density matrices. (2015) (36)
Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor. (2008) (36)
Sum rules for exchange and correlation potentials (2001) (36)
How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies. (2013) (36)
Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations. (2008) (36)
Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States. (2013) (36)
Interpolation of property-values between electron numbers is inconsistent with ensemble averaging. (2016) (35)
Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals. (2014) (35)
Information theoretic properties from the quantum theory of atoms in molecules (2011) (34)
Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals. (2009) (34)
Bond metallicity measures (2015) (34)
The conformational sensitivity of iterative stockholder partitioning schemes (2012) (33)
Insights into the mechanism of an S(N)2 reaction from the reaction force and the reaction electronic flux. (2012) (33)
An explicit approach to conceptual density functional theory descriptors of arbitrary order (2016) (33)
Using classical many-body structure to determine electronic structure: An approach using k-electron distribution functions (2006) (33)
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity (2013) (32)
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series. (2016) (32)
Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem (2007) (31)
Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome c Peroxidase (2011) (31)
When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory. (2016) (31)
σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel. (2013) (30)
Functional derivative of noninteracting kinetic energy density functional (2004) (30)
Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series. (2010) (30)
Using reactivity indicators instead of the electron density to describe Coulomb systems (2007) (29)
Relationships between the third-order reactivity indicators in chemical density-functional theory. (2009) (29)
Alternatives to the electron density for describing Coulomb systems. (2007) (29)
Numerical integration of exchange-correlation energies and potentials using transformed sparse grids. (2008) (28)
Charge transfer and chemical potential in 1,3-dipolar cycloadditions (2016) (28)
The Conceptual Density Functional Theory Perspective of Bonding (2014) (28)
Elementary Derivation of the "|Δμ| Big Is Good" Rule. (2018) (28)
Computing Second-Order Functional Derivatives with Respect to the External Potential (2010) (27)
Electronegativity and redox reactions. (2016) (27)
Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator. (2007) (27)
Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective. (2015) (26)
The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions. (2013) (26)
Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices. (2009) (26)
Communication: Kohn-Sham theory for excited states of Coulomb systems. (2015) (26)
Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian. (2011) (26)
The “|Δμ| big is good” rule, the maximum hardness, and minimum electrophilicity principles (2019) (25)
Communication: a case where the hard/soft acid/base principle holds regardless of acid/base strength. (2013) (25)
Temperature‐dependent approach to chemical reactivity concepts in density functional theory (2018) (25)
Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. (2009) (24)
Methods for finding transition states on reduced potential energy surfaces. (2010) (24)
Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms. (2012) (24)
Density-functional theory with additional basic variables: Extended Legendre transform (2009) (24)
The electron-propagator approach to conceptual density-functional theory (2005) (24)
Note: Maximum hardness and minimum electrophilicity principles. (2018) (23)
A quantum informational approach for dissecting chemical reactions (2014) (23)
Perspective on “Density Functional Approach to the Frontier‐Electron Theory of Chemical Reactivity” (2000) (23)
The mechanics of charge-shift bonds: A perspective from the electronic stress tensor (2011) (23)
Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions (2011) (23)
Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces. (2010) (22)
Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods. (2012) (22)
Singlet ground state actinide chemistry with geminals. (2015) (22)
Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. (2017) (22)
Average electronic energy is the central quantity in conceptual chemical reactivity theory (2016) (22)
Linear Inequalities for Diagonal Elements of Density Matrices (2007) (22)
Direct computation of parameters for accurate polarizable force fields. (2014) (21)
An information-theoretic resolution of the ambiguity in the local hardness. (2014) (21)
Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas. (2012) (21)
Practical calculation of molecular acidity with the aid of a reference molecule. (2011) (21)
Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case. (2017) (21)
The HSAB principle from a finite-temperature grand-canonical perspective (2017) (20)
Partitioning of the molecular density matrix over atoms and bonds. (2010) (20)
Revisiting the definition of local hardness and hardness kernel. (2017) (20)
Aromaticity of rings-in-molecules (RIMs) from electron localization–delocalization matrices (LDMs) (2015) (20)
COMPARISON OF THE UTILITY OF THE SHAPE FUNCTION AND ELECTRON DENSITY FOR PREDICTING PERIODIC PROPERTIES: ATOMIC IONIZATION POTENTIALS (2007) (20)
Electron localization-delocalization matrices in the prediction of pKa's and UV-wavelengths of maximum absorbance of p-benzoic acids and the definition of super-atoms in molecules (2014) (19)
A self‐consistent Hirshfeld method for the atom in the molecule based on minimization of information loss (2011) (19)
AIMLDM: A program to generate and analyze electron localization–delocalization matrices (LDMs) (2015) (19)
Thermodynamic hardness and the maximum hardness principle. (2017) (19)
A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors (2021) (19)
Spin-potential functional formalism for current-carrying noncollinear magnetic systems. (2007) (19)
Evidence for rigid binding of rhodamine 6G to silica surfaces in aqueous solution based on fluorescence anisotropy decay analysis. (2005) (19)
A perspective on the link between the exchange(-correlation) hole and dispersion forces (2009) (19)
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. (2007) (18)
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. (2017) (18)
Using the Kohn–Sham formalism in pair density-functional theories (2005) (18)
Time-independent density functional theory for degenerate excited states of Coulomb systems (2018) (18)
Generalized overlap amplitudes using the extended Koopmans’ theorem for Be (1995) (18)
Sufficient condition for monotonic electron density decay in many‐electron systems (2003) (17)
The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1. (2014) (17)
Computational study of the binding modes of caffeine to the adenosine A2A receptor. (2011) (17)
On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. (2016) (17)
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods (2016) (16)
Global and local reactivity descriptors based on quadratic and linear energy models forα,β-unsaturated organic compounds (2018) (16)
Response to "Comment on 'Kohn-Sham exchange-correlation potentials from second-order reduced density matrices'" [J. Chem. Phys. 145, 037101 (2016)]. (2016) (16)
Communication: Two types of flat-planes conditions in density functional theory. (2016) (16)
A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann (2000) (16)
Predicting the quality of leaving groups in organic chemistry: Tests against experimental data (2010) (16)
Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study (2018) (16)
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
The unconstrained local hardness: an intriguing quantity, beset by problems. (2011) (16)
Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory. (2017) (16)
The exact Fermi potential yielding the Hartree–Fock electron density from orbital‐free density functional theory (2017) (15)
On the Distribution of Eigenvalues of Grand Canonical Density Matrices (2002) (15)
A physically motivated sparse cubature scheme with applications to molecular density-functional theory (2008) (15)
PROOF-OF-PRINCIPLE FUNCTIONALS FOR THE SHAPE FUNCTION (2005) (15)
Electronic stress as a guiding force for chemical bonding. (2014) (15)
CheMPS2: Improved DMRG-SCF routine and correlation functions (2015) (14)
Characterizing the sensitivity of bonds to the curvature of carbon nanotubes (2018) (14)
Application of the electron density force to chemical reactivity. (2011) (14)
Thermodynamic responses of electronic systems. (2017) (14)
Quantum mechanics/molecular mechanics restrained electrostatic potential fitting. (2013) (14)
Grand-Canonical Interpolation Models (2018) (13)
Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices (2013) (13)
Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions (2007) (13)
Strategies for extending geminal-based wavefunctions: Open shells and beyond (2017) (13)
In pursuit of negative Fukui functions: molecules with very small band gaps (2014) (13)
Moving least-squares enhanced Shepard interpolation for the fast marching and string methods. (2009) (13)
Systematic treatment of spin-reactivity indicators in conceptual density functional theory (2016) (13)
Density bifunctional theory using the mass density and the charge density (2006) (13)
Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness (2018) (13)
Efficient parameterization of torsional terms for force fields (2014) (12)
Richardson-Gaudin mean-field for strong correlation in quantum chemistry. (2020) (12)
Deriving the Hirshfeld partitioning using distance metrics. (2014) (12)
Density-Functional Theory (2003) (12)
Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory (2009) (12)
Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency. (2011) (12)
Generalized Christoffel–Darboux formulae and the frontier Kohn–Sham molecular orbitals (2003) (12)
Chemical hardness: Temperature dependent definitions and reactivity principles. (2018) (12)
Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors. (2012) (12)
SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders (2018) (12)
Computing tunneling paths with the Hamilton–Jacobi equation and the fast marching method (2007) (12)
Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory. (2009) (11)
Dissecting the bond-formation process of d10-metal–ethene complexes with multireference approaches (2015) (11)
Symmetric two-point weighted density approximation for exchange energies (2012) (11)
The axiomatic approach to chemical concepts (2018) (11)
Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach (2009) (11)
Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties (2017) (10)
Reactivity and Charge Transfer Beyond the Parabolic Model: the “|Δμ| Big is Good” Principle (2021) (10)
Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study (2017) (10)
Chapter 1 Chemical reactivity and the shape function (2007) (10)
The local response of global descriptors (2016) (10)
Idempotent density matrix derived from a local potential V(r) in terms of HOMO and LUMO properties (2004) (10)
How pervasive is the Hirshfeld partitioning? (2015) (10)
Newton trajectories for finding stationary points on molecular potential energy surfaces (2011) (9)
A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities (2018) (9)
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files (2020) (9)
New Fukui, dual and hyper-dual kernels as bond reactivity descriptors. (2017) (9)
Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers). (2011) (9)
Understanding Chemical Selectivity through Well Selected Excited States. (2019) (9)
Quasiparticle properties in a density functional framework (2006) (9)
A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients. (2019) (9)
Considerations on describing non-singlet spin states in variational second order density matrix methods. (2012) (8)
Understanding chemical binding using the Berlin function and the reaction force (2012) (8)
Kinetic energy from a single Kohn-Sham orbital (2009) (8)
Molecular QTAIM Topology Is Sensitive to Relativistic Corrections. (2019) (8)
A reference‐free stockholder partitioning method based on the force on electrons (2018) (8)
Breaking the curse of dimension for the electronic Schrödinger equation with functional analysis (2018) (8)
Smooth models for the Coulomb potential (2016) (8)
Method for making 2-electron response reduced density matrices approximately N-representable. (2017) (8)
Necessary conditions for the N-representability of the second-order reduced density matrix: Upper bounds on the P and Q matrices (2007) (8)
Stability conditions for density functional reactivity theory: an interpretation of the total local hardness. (2011) (7)
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation. (2020) (7)
Analysis of density functionals and their density tails in H2 (1998) (7)
EXCHANGE-CORRELATION FUNCTIONALS FROM THE IDENTICAL-PARTICLE ORNSTEIN-ZERNIKE EQUATION: BASIC FORMULATION AND NUMERICAL ALGORITHMS (2010) (7)
Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number. (2014) (7)
Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM (2017) (7)
Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system (2009) (7)
A parameterized, continuum electrostatic model for predicting protein pKa values (2011) (7)
Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation. (2017) (7)
On the impossibility of unambiguously selecting the best model for fitting data (2019) (7)
Hirshfeld partitioning from non-extensive entropies (2017) (7)
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors. (2011) (7)
On the thermodynamical analogy in spin-polarized density functional theory (2009) (6)
Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants. (2017) (6)
Out of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single system (2009) (6)
Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation (2006) (6)
Extending the 'Grochala-Albrecht-Hoffmann approximation' to the determination of the first excited state potential energy profile of a reaction step (2010) (6)
Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach (2020) (6)
Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets (2012) (6)
Constraints for hierarchies of many electron distribution functions (2008) (6)
The chemical character of very high pressure ice phases (2006) (5)
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle (2021) (5)
Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory (2016) (5)
The Fast Marching Method for Determining Chemical Reaction Mechanisms in Complex Systems (2010) (5)
Two-point weighted density approximations for the kinetic energy density functional (2017) (5)
A variational principle for the electron density using the exchange hole & its implications for N-representability (2012) (5)
Tight constraints on the exchange-correlation potentials of degenerate states. (2014) (5)
Reply to the 'Comment on "Revisiting the definition of local hardness and hardness kernel"' by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI. (2018) (5)
Using the spin-resolved electronic direct correlation function to estimate the correlation energy of the spin-polarized uniform electron gas (2012) (5)
Forward for Special Issue (2013) (4)
Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method (2011) (4)
Procrustes: A python library to find transformations that maximize the similarity between matrices (2022) (4)
Characterization of the electron propagator with a GW -like self-energy in closed-shell atoms (2006) (4)
Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory. (2015) (4)
Fuzzy atoms in molecules from Bregman divergences (2017) (4)
Fast density matrix‐based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld‐I partitioning of the electron density (2011) (4)
Predicting optimal finite field strengths for calculating the first and second hyperpolarizabilities using simple molecular descriptors (2017) (4)
Molecular alignment as a penalized permutation Procrustes problem (2013) (4)
New Insights and Horizons from the Linear Response Function in Conceptual DFT (2018) (4)
Negative Condensed-to-Atom Fukui Functions: A Signature of Oxidation-Induced Reduction of Functional Groups (2017) (3)
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods (2017) (3)
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles (2022) (3)
Alternative Ornstein–Zernike models from the homogeneous electron liquid for density functional theory calculations (2016) (3)
Interpolating Hamiltonians in chemical compound space (2017) (3)
The general setting for the zero‐flux condition: The lagrangian and zero‐flux conditions that give the heisenberg equation of motion (2018) (3)
Topological transitions between ice phases. (2006) (3)
Reactivity and charge transfer beyond the parabolic model: the “|Δµ| big is good” principle. (2020) (3)
Functional constructions with specified functional derivatives (2016) (3)
Quasi-Newton parallel geometry optimization methods. (2010) (3)
Resolving the nature of the reactive sites of phenylsulfinate (PhSO2-) with a single general-purpose reactivity indicator (2014) (3)
Density scaling and relaxation of the Pauli principle. (2007) (3)
Assessment of the March-Santamaria kinetic energy pair-density functional (2011) (3)
CRAHCN-O: A consistent reduced atmospheric hybrid chemical network oxygen extension for hydrogen cyanide and formaldehyde chemistry in CO2-, N2-, H2O-, CH4-, and H2-dominated atmospheres. (2020) (3)
Richardson-Gaudin Configuration-Interaction for nuclear pairing correlations (2017) (3)
Time-Independent Theories for a Single Excited State (2009) (3)
Using the general-purpose reactivity indicator: challenging examples (2016) (3)
The importance of O--O bonding interactions in various phases of ice. (2006) (3)
The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix (2011) (3)
Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents (2022) (2)
Empirical prediction of protein pKavalues with residue mutation (2011) (2)
Kinetic Energy Density Functionals from Models for the One-Electron Reduced Density Matrix (2018) (2)
Richard Bader (1931–2012) (2012) (2)
Flexible ansatz for N-body configuration interaction (2021) (2)
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability (2014) (2)
Derivation of Generalized von Weizsäcker Kinetic Energies from Quasiprobability Distribution Functions (2011) (2)
A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation (2017) (2)
Drug release by pH‐responsive molecular tweezers: Atomistic details from molecular modeling (2014) (2)
Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase (2017) (2)
Orbital energies and nuclear forces in DFT: Interpretation and validation (2020) (2)
Variational density matrix optimization using semidefinite programming (2010) (2)
Temperature Dependent Approach to Electronic Charge Transfer. (2020) (2)
A Statistical Perspective on Molecular Similarity (2018) (2)
The sharp-G N-representability condition (2013) (2)
Representing Potential Energy Functions by Expansions in Orthogonal Polynomials. Generalized SPF Potentials (2002) (1)
A gradient-based trust radius update suitable for saddle point and transition state optimization (2014) (1)
A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors (2021) (1)
Bivariational Principle for an Antisymmetrized Product of Nonorthogonal Geminals Appropriate for Strong Electron Correlation (2022) (1)
Efficient and accurate density-based prediction of macromolecular polarizabilities. (2022) (1)
Computing the Unconstrained Local Hardness (2018) (1)
The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials (2013) (1)
Is it Impossible to Find the Universal Density Functional? Or Is it Just Well-Hidden? (2014) (1)
Variational information-theoretic atoms-in-molecules (2018) (0)
Ranking the energy minima of the 20 natural amino acids using conceptual tools (2022) (0)
The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes† (2015) (0)
A new variational, information theory based atoms in molecules method (2010) (0)
Nonstandard N-representability constraints and their application to chemical and physical systems (2011) (0)
Chemical verification of variationally optimized second order density matrices (2010) (0)
Empirical prediction of protein p (2011) (0)
Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes (2013) (0)
Theoretical Methods and Algorithms (2009) (0)
Tribute to Paul Geerlings. (2020) (0)
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry (2021) (0)
Generalized density-functional theory: Conquering the <Emphasis Type="Italic">N </Emphasis>-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix (2007) (0)
A Size-Consistent Wave-function Ansatz Built from Statistical Analysis of Orbital Occupations (2023) (0)
Properties of the density functional response kernels and its implications on chemistry. (2022) (0)
A Gradient Corrected Two-Point Weighted Density Approximation for Exchange Energies (2018) (0)
Advances in Quantum Chemistry, Volume 48 (2006) (0)
Constrained iterative Hirshfeld charges: A variational approach. (2022) (0)
Calculation of functional derivatives with respect to the external potential (2009) (0)
Generalized ChristoffelDarboux formulae and the frontier KohnSham molecular orbitals (2003) (0)
Conceptual Density Functional Theory in the Grand Canonical Ensemble (2021) (0)
Robust methods for predicting the transition states of chemical reactions: new approaches that focus on key coordinates (2013) (0)
THE DUAL DESCRIPTOR: PHYSICAL BASES AND APPLICATION TO GROUND AND LOW EXCITED STATES (2009) (0)
Richardson-Gaudin integrable systems (and beyond) for strongly correlated quantum many-body systems (2013) (0)
Molecular Similarity from Manifold Learning on D2-Property Images (2018) (0)
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data (2019) (0)
Bond dissociation & electronegativity equalization (2012) (0)
A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference (2012) (0)
High-accuracy ab-initio quantum chemistry by means of an SU(2) x U(1) invariant matrix product state Ansatz: the static second hyperpolarizability (2011) (0)
The Fukui matrix: Fukui functions exposed! (2012) (0)
Variational optimization of second order density matrices: the past, the present and the future (2012) (0)
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study (2023) (0)
Modeling Chemical Reactions with Computers (2018) (0)
Idempotent density matrix derived from a local potential V( r ) in terms of HOMO and LUMO properties (2010) (0)
Localization–delocalization matrices: bridging QTAIM and chemical graph theory (2017) (0)
Real-space study of mechanical instability in ice XI on a 'bond-by-bond' basis (2006) (0)
ACS Award for Computers in Chemical & Pharmaceutical Research (2006) (0)
Matrix product states and their uses in quantum chemistry (2012) (0)
Axiomatic formulations of the Hohenberg-Kohn functional (12 pages) (2006) (0)
Variational optimization of the second-order density matrix: application to molecular dissociation (2009) (0)
Energy and entropy decomposition using the electron density (2010) (0)
Chemical implications of variational second-order density matrix theory: study of diatomic molecules along the potential energy curve (2009) (0)
Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides (2016) (0)
Subspace constraints for size-consistent potential energy surfaces of small molecules in variational second order density matrix theory (2010) (0)
Failures of Embedded Cluster Models For pKa Shifts Dominated by Electrostatic Effects (2018) (0)
Probing the unusual π-arene coordination of An-alkyl complexes (An = U, Th) (2017) (0)
Non-covalent force field expressed in terms of spherical density functions (2018) (0)
Uranium(iv) alkyl cations: synthesis, structures, comparison with thorium(iv) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity (2022) (0)
Charge transfer in polarizable force fields: importance of the electronic kinetic energy (2014) (0)
Mulliken population analysis of organic & inorganic systems using atomic orbital basis sets (2014) (0)
Wavefunctions, Adiabatic Connections, and Universal Functionals for 1-Matrix Functional Theory (2014) (0)
A confined noninteracting many electron system: Accurate corrections to a statistical model (2006) (0)
Issue Information (2016) (0)

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What Schools Are Affiliated With Paul W. Ayers?

Paul W. Ayers is affiliated with the following schools:

University of California, Berkeley
University of Chile
McMaster University
Stanford University
University of North Carolina at Chapel Hill
Vrije Universiteit Brussel