| 1 | Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study | 2.3 | 2 | Citations (PDF) |
| 2 | Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory | 5.1 | 10 | Citations (PDF) |
| 3 | What Dictates the α-Effect in Gas-Phase SN2 Reactions? A Density Functional Theory Study | 2.5 | 4 | Citations (PDF) |
| 4 | Static and Dynamic Studies of Excitation in a Fullerene–Anthracene Complex | 2.5 | 3 | Citations (PDF) |
| 5 | AtomDB: A Python Library and Database for Atomic and Promolecular Properties | 2.5 | 6 | Citations (PDF) |
| 6 | Multiproperty Deep Learning of the Correlation Energy of Electrons and the Physicochemical Properties of Molecules | 5.1 | 4 | Citations (PDF) |
| 7 | Information Theory Meets Quantum Chemistry: A Review and Perspective | 1.7 | 12 | Citations (PDF) |
| 8 | Extending the information-theoretic approach from the (one) electron density to the pair density | 2.8 | 10 | Citations (PDF) |
| 9 | Predicting the Post-Hartree-Fock Electron Correlation Energy of Complex Systems with the Information-Theoretic Approach | 4.2 | 2 | Citations (PDF) |
| 10 | Energy is not a convex function of particle number for r−k interparticle potentials with k > log34 | 2.8 | 13 | Citations (PDF) |
| 11 | Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates | 5.1 | 10 | Citations (PDF) |
| 12 | Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters | 4.2 | 1 | Citations (PDF) |
| 13 | Coupled cluster-inspired geminal wavefunctions | 2.8 | 20 | Citations (PDF) |
| 14 | Flexible Ansatz for N-Body Perturbation Theory | 2.5 | 10 | Citations (PDF) |
| 15 | The tale of HORTON: Lessons learned in a decade of scientific software development | 2.8 | 32 | Citations (PDF) |
| 16 | Grid: A Python library for molecular integration, interpolation, differentiation, and more | 2.8 | 16 | Citations (PDF) |
| 17 | Spin-Polarized Conceptual Density Functional Theory from the Convex Hull | 5.1 | 11 | Citations (PDF) |
| 18 | Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties | 5.1 | 13 | Citations (PDF) |
| 19 | GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions | 2.8 | 24 | Citations (PDF) |
| 20 | On the link between the reaction force constant and conceptual DFT | 2.3 | 2 | Citations (PDF) |
| 21 | Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities | 2.3 | 12 | Citations (PDF) |
| 22 | PyCI: A Python-scriptable library for arbitrary determinant CI | 2.8 | 19 | Citations (PDF) |
| 23 | ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals | 2.8 | 6 | Citations (PDF) |
| 24 | Slope of the Delocalization Function Is Proportional to Analytical Hardness | 4.2 | 2 | Citations (PDF) |
| 25 | Inferring the existence of hydrogen bonds directly from statistical analysis of molecular dynamics trajectories | 2.8 | 0 | Citations (PDF) |
| 26 | The Analysis of Electron Densities: From Basics to Emergent Applications | 52.5 | 60 | Citations (PDF) |
| 27 | Meijer-G and other resummation strategies for the Møller–Plesset perturbation series | 2.8 | 1 | Citations (PDF) |
| 28 | Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method | 5.1 | 12 | Citations (PDF) |
| 29 | Efficient and accurate density-based prediction of macromolecular polarizabilities | 2.7 | 20 | Citations (PDF) |
| 30 | Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry | 4.8 | 19 | Citations (PDF) |
| 31 | Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study | 4.2 | 16 | Citations (PDF) |
| 32 | Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules | 5.1 | 17 | Citations (PDF) |
| 33 | An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions | 4.8 | 13 | Citations (PDF) |
| 34 | Topological analysis of information-theoretic quantities in density functional theory | 2.8 | 14 | Citations (PDF) |
| 35 | Robert Ghormley Parr | 0.3 | 4 | Citations (PDF) |
| 36 | Accurate and Efficient Prediction of Post-Hartree–Fock Polarizabilities of Condensed-Phase Systems | 5.1 | 15 | Citations (PDF) |
| 37 | Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning | 1.3 | 10 | Citations (PDF) |
| 38 | Procrustes: A python library to find transformations that maximize the similarity between matrices | 7.5 | 31 | Citations (PDF) |
| 39 | Constrained iterative Hirshfeld charges: A variational approach | 2.8 | 12 | Citations (PDF) |
| 40 | Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation | 2.5 | 21 | Citations (PDF) |
| 41 | Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents | 3.5 | 19 | Citations (PDF) |
| 42 | Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles | 3.5 | 44 | Citations (PDF) |
| 43 | Properties of the density functional response kernels and its implications on chemistry | 2.8 | 19 | Citations (PDF) |
| 44 | Ranking the energy minima of the 20 natural amino acids using conceptual tools | 1.3 | 0 | Citations (PDF) |
| 45 | Uranium(iv) alkyl cations: synthesis, structures, comparison with thorium(iv) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity | 7.1 | 11 | Citations (PDF) |
| 46 | Orbital energies and nuclear forces in
DFT
: Interpretation and validation | 4.8 | 9 | Citations (PDF) |
| 47 | Reactivity and Charge Transfer Beyond the Parabolic Model: the “|Δμ| Big is Good” Principle | 1.7 | 29 | Citations (PDF) |
| 48 | Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation | 3.4 | 25 | Citations (PDF) |
| 49 | Flexible ansatz for N-body configuration interaction | 2.5 | 24 | Citations (PDF) |
| 50 | Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle | 1.3 | 11 | Citations (PDF) |
| 51 | A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors | 5.7 | 117 | Citations (PDF) |
| 52 | Understanding Chemical Selectivity through Well Selected Excited States | 2.5 | 23 | Citations (PDF) |
| 53 | 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 | 2.5 | 10 | Citations (PDF) |
| 54 | Richardson–Gaudin mean-field for strong correlation in quantum chemistry | 2.8 | 63 | Citations (PDF) |
| 55 | Temperature-Dependent Approach to Electronic Charge Transfer | 2.5 | 9 | Citations (PDF) |
| 56 | Tribute to Paul Geerlings | 2.5 | 0 | Citations (PDF) |
| 57 | Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach | 1.3 | 17 | Citations (PDF) |
| 58 | Conceptual density functional theory: status, prospects, issues | 1.3 | 439 | Citations (PDF) |
| 59 | Nine questions on energy decomposition analysis | 4.8 | 143 | Citations (PDF) |
| 60 | On the impossibility of unambiguously selecting the best model for fitting data | 1.5 | 18 | Citations (PDF) |
| 61 | The “|Δμ| big is good” rule, the maximum hardness, and minimum electrophilicity principles | 1.3 | 48 | Citations (PDF) |
| 62 | A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients | 2.5 | 31 | Citations (PDF) |
| 63 | Molecular QTAIM Topology Is Sensitive to Relativistic Corrections | 3.4 | 15 | Citations (PDF) |
| 64 | Temperature‐dependent approach to chemical reactivity concepts in density functional theory | 6.6 | 64 | Citations (PDF) |
| 65 | A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities | 1.3 | 12 | Citations (PDF) |
| 66 | Method for making 2-electron response reduced density matrices approximately N-representable | 2.8 | 13 | Citations (PDF) |
| 67 | 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 | 5.1 | 35 | Citations (PDF) |
| 68 | The general setting for the zero‐flux condition: The lagrangian and zero‐flux conditions that give the heisenberg equation of motion | 4.8 | 11 | Citations (PDF) |
| 69 | A reference‐free stockholder partitioning method based on the force on electrons | 4.8 | 18 | Citations (PDF) |
| 70 | Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study | 1.3 | 28 | Citations (PDF) |
| 71 | Chemical hardness: Temperature dependent definitions and reactivity principles | 2.8 | 26 | Citations (PDF) |
| 72 | Time-independent density functional theory for degenerate excited states of Coulomb systems | 1.3 | 30 | Citations (PDF) |
| 73 | The axiomatic approach to chemical concepts | 2.5 | 36 | Citations (PDF) |
| 74 | Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness | 2.3 | 39 | Citations (PDF) |
| 75 | Breaking the curse of dimension for the electronic Schrödinger equation with functional analysis | 2.5 | 16 | Citations (PDF) |
| 76 | Elementary Derivation of the “|Δμ| Big Is Good” Rule | 4.2 | 61 | Citations (PDF) |
| 77 | SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders | 2.3 | 23 | Citations (PDF) |
| 78 | Characterizing the sensitivity of bonds to the curvature of carbon nanotubes | 2.3 | 39 | Citations (PDF) |
| 79 | Generalized Hirshfeld Partitioning with Oriented and Promoted Proatoms | 5.4 | 7 | Citations (PDF) |
| 80 | On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2 | 2.7 | 33 | Citations (PDF) |
| 81 | Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory | 2.7 | 41 | Citations (PDF) |
| 82 | Strategies for extending geminal-based wavefunctions: Open shells and beyond | 2.5 | 41 | Citations (PDF) |
| 83 | New Fukui, dual and hyper-dual kernels as bond reactivity descriptors | 2.7 | 24 | Citations (PDF) |
| 84 | Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM | 1.9 | 10 | Citations (PDF) |
| 85 | Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case | 2.7 | 39 | Citations (PDF) |
| 86 | Revisiting the definition of local hardness and hardness kernel | 2.7 | 43 | Citations (PDF) |
| 87 | Hirshfeld partitioning from non-extensive entropies | 1.3 | 18 | Citations (PDF) |
| 88 | Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase | 2.3 | 3 | Citations (PDF) |
| 89 | Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation | 2.8 | 13 | Citations (PDF) |
| 90 | Two-point weighted density approximations for the kinetic energy density functional | 1.3 | 9 | Citations (PDF) |
| 91 | Chemical transferability of functional groups follows from the nearsightedness of electronic matter | 7.5 | 74 | Citations (PDF) |
| 92 | Thermodynamic hardness and the maximum hardness principle | 2.8 | 28 | Citations (PDF) |
| 93 | Thermodynamic responses of electronic systems | 2.8 | 35 | Citations (PDF) |
| 94 | Robert G. Parr (1921–2017) | 1.4 | 0 | Citations (PDF) |
| 95 | Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study | 2.3 | 17 | Citations (PDF) |
| 96 | Predicting optimal finite field strengths for calculating the first and second hyperpolarizabilities using simple molecular descriptors | 2.7 | 6 | Citations (PDF) |
| 97 | Fuzzy atoms in molecules from Bregman divergences | 1.3 | 14 | Citations (PDF) |
| 98 | Finite temperature grand canonical ensemble study of the minimum electrophilicity principle | 2.8 | 40 | Citations (PDF) |
| 99 | Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods | 2.3 | 9 | Citations (PDF) |
| 100 | The HSAB principle from a finite-temperature grand-canonical perspective | 1.3 | 33 | Citations (PDF) |
| 101 | Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants | 2.5 | 13 | Citations (PDF) |
| 102 | Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties | 4.8 | 22 | Citations (PDF) |
| 103 | A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation | 1.6 | 2 | Citations (PDF) |
| 104 | Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development | 5.1 | 228 | Citations (PDF) |
| 105 | Interpolation of property-values between electron numbers is inconsistent with ensemble averaging | 2.8 | 42 | Citations (PDF) |
| 106 | Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods | 1.3 | 21 | Citations (PDF) |
| 107 | Fractional electron number, temperature, and perturbations in chemical reactions | 2.7 | 87 | Citations (PDF) |
| 108 | Average electronic energy is the central quantity in conceptual chemical reactivity theory | 1.3 | 31 | Citations (PDF) |
| 109 | Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series | 2.7 | 69 | Citations (PDF) |
| 110 | Systematic treatment of spin-reactivity indicators in conceptual density functional theory | 1.3 | 20 | Citations (PDF) |
| 111 | Electronegativity and redox reactions | 2.7 | 55 | Citations (PDF) |
| 112 | An explicit approach to conceptual density functional theory descriptors of arbitrary order | 2.7 | 77 | Citations (PDF) |
| 113 | When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory | 5.1 | 47 | Citations (PDF) |
| 114 | Smooth models for the Coulomb potential | 1.3 | 13 | Citations (PDF) |
| 115 | Functional constructions with specified functional derivatives | 1.3 | 4 | Citations (PDF) |
| 116 | Charge transfer and chemical potential in 1,3-dipolar cycloadditions | 1.3 | 34 | Citations (PDF) |
| 117 | Communication: Two types of flat-planes conditions in density functional theory | 2.8 | 30 | Citations (PDF) |
| 118 | Using the general-purpose reactivity indicator: challenging examples | 2.3 | 9 | Citations (PDF) |
| 119 | The local response of global descriptors | 1.3 | 14 | Citations (PDF) |
| 120 | Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures | 2.8 | 92 | Citations (PDF) |
| 121 | Local and linear chemical reactivity response functions at finite temperature in density functional theory | 2.8 | 69 | Citations (PDF) |
| 122 | Communication: Kohn-Sham theory for excited states of Coulomb systems | 2.8 | 43 | Citations (PDF) |
| 123 | Kohn–Sham exchange-correlation potentials from second-order reduced density matrices | 2.8 | 52 | Citations (PDF) |
| 124 | How pervasive is the Hirshfeld partitioning? | 2.8 | 30 | Citations (PDF) |
| 125 | Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches | 1.3 | 18 | Citations (PDF) |
| 126 | A quantum informational approach for dissecting chemical reactions | 2.7 | 38 | Citations (PDF) |
| 127 | Scaling properties of information-theoretic quantities in density functional reactivity theory | 2.7 | 71 | Citations (PDF) |
| 128 | AIMLDM: A program to generate and analyze electron localization–delocalization matrices (LDMs) | 2.5 | 31 | Citations (PDF) |
| 129 | CheMPS2 : Improved DMRG-SCF routine and correlation functions | 7.5 | 17 | Citations (PDF) |
| 130 | Singlet ground state actinide chemistry with geminals | 2.7 | 47 | Citations (PDF) |
| 131 | Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective | 2.7 | 41 | Citations (PDF) |
| 132 | The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes | 4.4 | 1 | Citations (PDF) |
| 133 | Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals | 5.1 | 83 | Citations (PDF) |
| 134 | Bond metallicity measures | 2.5 | 51 | Citations (PDF) |
| 135 | Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number | 2.8 | 12 | Citations (PDF) |
| 136 | Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal | 2.8 | 102 | Citations (PDF) |
| 137 | Deriving the Hirshfeld partitioning using distance metrics | 2.8 | 22 | Citations (PDF) |
| 138 | Tight constraints on the exchange-correlation potentials of degenerate states | 2.8 | 6 | Citations (PDF) |
| 139 | Direct computation of parameters for accurate polarizable force fields | 2.8 | 37 | Citations (PDF) |
| 140 | In pursuit of negative Fukui functions: molecules with very small band gaps | 2.3 | 27 | Citations (PDF) |
| 141 | Efficient parameterization of torsional terms for force fields | 4.8 | 15 | Citations (PDF) |
| 142 | Efficient description of strongly correlated electrons with mean-field cost | 3.4 | 138 | Citations (PDF) |
| 143 | How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States | 5.1 | 67 | Citations (PDF) |
| 144 | The influence of orbital rotation on the energy of closed-shell wavefunctions | 2.2 | 122 | Citations (PDF) |
| 145 | An information-theoretic resolution of the ambiguity in the local hardness | 2.7 | 41 | Citations (PDF) |
| 146 | The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1 | 2.7 | 19 | Citations (PDF) |
| 147 | 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 | 2.7 | 32 | Citations (PDF) |
| 148 | Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals | 2.7 | 71 | Citations (PDF) |
| 149 | Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function | 5.1 | 92 | Citations (PDF) |
| 150 | CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry | 7.5 | 171 | Citations (PDF) |
| 151 | Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling | 4.8 | 2 | Citations (PDF) |
| 152 | Assessing the Accuracy of New Geminal-Based Approaches | 2.5 | 112 | Citations (PDF) |
| 153 | Resolving the nature of the reactive sites of phenylsulfinate (PhSO2-) with a single general-purpose reactivity indicator | 2.5 | 12 | Citations (PDF) |
| 154 | A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails | 2.7 | 79 | Citations (PDF) |
| 155 | How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies | 2.7 | 52 | Citations (PDF) |
| 156 | Quantum Mechanics/Molecular Mechanics Restrained Electrostatic Potential Fitting | 2.7 | 12 | Citations (PDF) |
| 157 | The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions | 2.7 | 46 | Citations (PDF) |
| 158 | Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength | 2.8 | 35 | Citations (PDF) |
| 159 | Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States | 5.1 | 56 | Citations (PDF) |
| 160 | The sharp-G N-representability condition | 2.5 | 3 | Citations (PDF) |
| 161 | Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices | 2.5 | 16 | Citations (PDF) |
| 162 | ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order | 2.8 | 118 | Citations (PDF) |
| 163 | σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel | 2.7 | 51 | Citations (PDF) |
| 164 | Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics | 5.1 | 91 | Citations (PDF) |
| 165 | A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals | 2.5 | 109 | Citations (PDF) |
| 166 | Forward for Special Issue | 2.5 | 0 | Citations (PDF) |
| 167 | A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals | 5.1 | 225 | Citations (PDF) |
| 168 | Considerations on describing non-singlet spin states in variational second order density matrix methods | 2.8 | 13 | Citations (PDF) |
| 169 | Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations | 2.8 | 61 | Citations (PDF) |
| 170 | Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors | 2.8 | 14 | Citations (PDF) |
| 171 | Symmetric two-point weighted density approximation for exchange energies | 2.7 | 11 | Citations (PDF) |
| 172 | Time-independent density-functional theory for excited states of Coulomb systems | 2.7 | 71 | Citations (PDF) |
| 173 | Src homology 2 domain proteomimetics: developing phosphopeptide selective receptors | 4.5 | 9 | Citations (PDF) |
| 174 | Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods | 2.7 | 28 | Citations (PDF) |
| 175 | Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas | 5.1 | 32 | Citations (PDF) |
| 176 | Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets | 2.7 | 6 | Citations (PDF) |
| 177 | Understanding chemical binding using the Berlin function and the reaction force | 2.7 | 13 | Citations (PDF) |
| 178 | Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux | 2.5 | 54 | Citations (PDF) |
| 179 | Phosphopeptide Selective Coordination Complexes as Promising Src Homology 2 Domain Mimetics | 4.6 | 12 | Citations (PDF) |
| 180 | Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds | 5.1 | 46 | Citations (PDF) |
| 181 | The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory | 17.0 | 198 | Citations (PDF) |
| 182 | Richard Bader (1931–2012) | 1.4 | 0 | Citations (PDF) |
| 183 | Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms | 2.7 | 34 | Citations (PDF) |
| 184 | Using the spin-resolved electronic direct correlation function to estimate the correlation energy of the spin-polarized uniform electron gas | 4.7 | 6 | Citations (PDF) |
| 185 | A variational principle for the electron density using the exchange hole & its implications for N-representability | 2.2 | 6 | Citations (PDF) |
| 186 | Molecular alignment as a penalized permutation Procrustes problem | 1.5 | 6 | Citations (PDF) |
| 187 | In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity | 2.3 | 49 | Citations (PDF) |
| 188 | The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials | 2.3 | 1 | Citations (PDF) |
| 189 | Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers) | 2.5 | 16 | Citations (PDF) |
| 190 | Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian | 2.5 | 36 | Citations (PDF) |
| 191 | Application of the electron density force to chemical reactivity | 2.7 | 15 | Citations (PDF) |
| 192 | Computational Study of the Binding Modes of Caffeine to the Adenosine A2AReceptor | 2.7 | 19 | Citations (PDF) |
| 193 | The Significance of Parameters in Charge Equilibration Models | 5.1 | 49 | Citations (PDF) |
| 194 | Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory | 2.8 | 87 | Citations (PDF) |
| 195 | The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character | 2.7 | 64 | Citations (PDF) |
| 196 | Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule | 2.5 | 38 | Citations (PDF) |
| 197 | Stability conditions for density functional reactivity theory: An interpretation of the total local hardness | 2.7 | 14 | Citations (PDF) |
| 198 | Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in CytochromecPeroxidase | 4.5 | 39 | Citations (PDF) |
| 199 | Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density | 2.8 | 59 | Citations (PDF) |
| 200 | Should negative electron affinities be used for evaluating the chemical hardness? | 2.7 | 81 | Citations (PDF) |
| 201 | The unconstrained local hardness: an intriguing quantity, beset by problems | 2.7 | 22 | Citations (PDF) |
| 202 | Information theoretic properties from the quantum theory of atoms in molecules | 2.7 | 41 | Citations (PDF) |
| 203 | The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms | 2.5 | 70 | Citations (PDF) |
| 204 | Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method | 1.5 | 3 | Citations (PDF) |
| 205 | Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions | 1.5 | 27 | Citations (PDF) |
| 206 | Assessment of the March-Santamaria kinetic energy pair-density functional | 1.5 | 4 | Citations (PDF) |
| 207 | Newton trajectories for finding stationary points on molecular potential energy surfaces | 1.5 | 12 | Citations (PDF) |
| 208 | The mechanics of charge-shift bonds: A perspective from the electronic stress tensor | 2.7 | 32 | Citations (PDF) |
| 209 | A parameterized, continuum electrostatic model for predicting protein pKa values | 2.6 | 10 | Citations (PDF) |
| 210 | A self‐consistent Hirshfeld method for the atom in the molecule based on minimization of information loss | 4.8 | 29 | Citations (PDF) |
| 211 | Empirical prediction of protein pKavalues with residue mutation | 4.8 | 3 | Citations (PDF) |
| 212 | Fast density matrix‐based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld‐I partitioning of the electron density | 4.8 | 7 | Citations (PDF) |
| 213 | Variational density matrix optimization using semidefinite programming | 7.5 | 1 | Citations (PDF) |
| 214 | Variational second order density matrix study of $\mathrm{F_3^-}$F3−: Importance of subspace constraints for size-consistency | 2.8 | 14 | Citations (PDF) |
| 215 | Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors | 2.8 | 9 | Citations (PDF) |
| 216 | On the applicability of local softness and hardness | 2.7 | 121 | Citations (PDF) |
| 217 | Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step | 2.7 | 10 | Citations (PDF) |
| 218 | Predicting the quality of leaving groups in organic chemistry: Tests against experimental data | 1.2 | 24 | Citations (PDF) |
| 219 | Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series | 2.8 | 30 | Citations (PDF) |
| 220 | Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior | 2.8 | 41 | Citations (PDF) |
| 221 | Quasi-Newton parallel geometry optimization methods | 2.8 | 3 | Citations (PDF) |
| 222 | Methods for finding transition states on reduced potential energy surfaces | 2.8 | 26 | Citations (PDF) |
| 223 | Computing Second-Order Functional Derivatives with Respect to the External Potential | 5.1 | 44 | Citations (PDF) |
| 224 | How Ambiguous Is the Local Kinetic Energy?† | 2.5 | 163 | Citations (PDF) |
| 225 | Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces | 5.1 | 23 | Citations (PDF) |
| 226 | Partitioning of the molecular density matrix over atoms and bonds | 2.8 | 23 | Citations (PDF) |
| 227 | The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix | 1.5 | 3 | Citations (PDF) |
| 228 | Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon | 2.7 | 61 | Citations (PDF) |
| 229 | Density-functional theory with additional basic variables: Extended Legendre transform | 2.7 | 35 | Citations (PDF) |
| 230 | Kinetic energy from a single Kohn-Sham orbital | 2.7 | 11 | Citations (PDF) |
| 231 | Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory | 2.8 | 18 | Citations (PDF) |
| 232 | Moving least-squares enhanced Shepard interpolation for the fast marching and string methods | 2.8 | 14 | Citations (PDF) |
| 233 | Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies | 2.8 | 59 | Citations (PDF) |
| 234 | Relationships between the third-order reactivity indicators in chemical density-functional theory | 2.8 | 44 | Citations (PDF) |
| 235 | Crystallization Force—A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals | 3.4 | 45 | Citations (PDF) |
| 236 | An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces | 4.8 | 80 | Citations (PDF) |
| 237 | Bond metallicity of materials from real space charge density distributions | 2.7 | 56 | Citations (PDF) |
| 238 | A high performance grid-based algorithm for computing QTAIM properties | 2.7 | 180 | Citations (PDF) |
| 239 | Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory | 2.7 | 20 | Citations (PDF) |
| 240 | Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices | 2.5 | 34 | Citations (PDF) |
| 241 | Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory | 2.8 | 53 | Citations (PDF) |
| 242 | Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential | 5.1 | 37 | Citations (PDF) |
| 243 | Time-independent (static) density-functional theories for pure excited states: Extensions and unification | 2.7 | 58 | Citations (PDF) |
| 244 | Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms | 2.7 | 43 | Citations (PDF) |
| 245 | An electron-preceding perspective on the deformation of materials | 2.8 | 104 | Citations (PDF) |
| 246 | Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited | 2.8 | 58 | Citations (PDF) |
| 247 | Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential | 2.5 | 229 | Citations (PDF) |
| 248 | Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies | 2.8 | 138 | Citations (PDF) |
| 249 | Out of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single system | 1.7 | 6 | Citations (PDF) |
| 250 | Constraints for hierarchies of many electron distribution functions | 1.5 | 7 | Citations (PDF) |
| 251 | Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule? | 3.4 | 93 | Citations (PDF) |
| 252 | Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r) | 2.7 | 106 | Citations (PDF) |
| 253 | Universal mathematical identities in density functional theory: Results from three different spin-resolved representations | 2.8 | 76 | Citations (PDF) |
| 254 | Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor | 5.1 | 64 | Citations (PDF) |
| 255 | Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density | 2.8 | 72 | Citations (PDF) |
| 256 | Local hardness equalization: Exploiting the ambiguity | 2.8 | 114 | Citations (PDF) |
| 257 | Numerical integration of exchange-correlation energies and potentials using transformed sparse grids | 2.8 | 30 | Citations (PDF) |
| 258 | Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations | 5.1 | 55 | Citations (PDF) |
| 259 | A physically motivated sparse cubature scheme with applications to molecular density-functional theory | 2.2 | 14 | Citations (PDF) |
| 260 | Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system | 1.5 | 6 | Citations (PDF) |
| 261 | A perspective on the link between the exchange(-correlation) hole and dispersion forces | 1.5 | 21 | Citations (PDF) |
| 262 | Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions | 2.8 | 61 | Citations (PDF) |
| 263 | Density scaling and relaxation of the Pauli principle | 2.8 | 4 | Citations (PDF) |
| 264 | Necessary conditions for theN-representability of the second-order reduced density matrix: Upper bounds on thePandQmatrices | 2.7 | 11 | Citations (PDF) |
| 265 | Spin-Potential Functional Formalism for Current-Carrying Noncollinear Magnetic Systems | 8.2 | 24 | Citations (PDF) |
| 266 | Comparison of the utility of the shape function and electron density for predicting periodic properties: Atomic ionization potentials | 2.7 | 24 | Citations (PDF) |
| 267 | Critical analysis and extension of the Hirshfeld atoms in molecules | 2.8 | 727 | Citations (PDF) |
| 268 | Removing Electrons Can Increase the Electron Density: A Computational Study of Negative Fukui Functions | 2.5 | 119 | Citations (PDF) |
| 269 | Critical thoughts on computing atom condensed Fukui functions | 2.8 | 192 | Citations (PDF) |
| 270 | Alternatives to the electron density for describing Coulomb systems | 2.8 | 34 | Citations (PDF) |
| 271 | Necessary and sufficient conditions for theN-representability of density functionals | 2.7 | 67 | Citations (PDF) |
| 272 | Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator | 2.7 | 45 | Citations (PDF) |
| 273 | Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions | 2.7 | 99 | Citations (PDF) |
| 274 | The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data | 5.1 | 23 | Citations (PDF) |
| 275 | Computing tunneling paths with the Hamilton–Jacobi equation and the fast marching method | 2.2 | 13 | Citations (PDF) |
| 276 | The physical basis of the hard/soft acid/base principle | 3.0 | 404 | Citations (PDF) |
| 277 | Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals | 2.8 | 64 | Citations (PDF) |
| 278 | 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 | 5.1 | 113 | Citations (PDF) |
| 279 | Understanding the Woodward–Hoffmann Rules by Using Changes in Electron Density | 3.4 | 238 | Citations (PDF) |
| 280 | Using reactivity indicators instead of the electron density to describe Coulomb systems | 2.7 | 32 | Citations (PDF) |
| 281 | Uniqueness and basis set dependence of iterative Hirshfeld charges | 2.7 | 150 | Citations (PDF) |
| 282 | 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 | 5.1 | 157 | Citations (PDF) |
| 283 | On the electronegativity nonlocality paradox | 1.3 | 62 | Citations (PDF) |
| 284 | Can one oxidize an atom by reducing the molecule that contains it? | 2.7 | 75 | Citations (PDF) |
| 285 | Elucidating the hard/soft acid/base principle: A perspective based on half-reactions | 2.8 | 356 | Citations (PDF) |
| 286 | Axiomatic formulations of the Hohenberg-Kohn functional | 2.7 | 54 | Citations (PDF) |
| 287 | Woodward-Hoffmann rules in density functional theory: Initial hardness response | 2.8 | 82 | Citations (PDF) |
| 288 | A Hamilton–Jacobi type equation for computing minimum potential energy paths | 2.2 | 38 | Citations (PDF) |
| 289 | A confined noninteracting many electron system: Accurate corrections to a statistical model | 2.2 | 1 | Citations (PDF) |
| 290 | Information Theory, the Shape Function, and the Hirshfeld Atom | 1.3 | 122 | Citations (PDF) |
| 291 | Characterization of the electron propagator with aGW-like self-energy in closed-shell atoms | 2.7 | 7 | Citations (PDF) |
| 292 | Using classical many-body structure to determine electronic structure: An approach usingk-electron distribution functions | 2.7 | 44 | Citations (PDF) |
| 293 | Quasiparticle properties in a density-functional framework | 2.7 | 10 | Citations (PDF) |
| 294 | Legendre-transform functionals for spin-density-functional theory | 2.8 | 67 | Citations (PDF) |
| 295 | Generalizations of the Hohenberg-Kohn theorem: I. Legendre Transform Constructions of Variational Principles for Density Matrices and Electron Distribution Functions | 2.8 | 88 | Citations (PDF) |
| 296 | Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem | 1.3 | 39 | Citations (PDF) |
| 297 | Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions | 1.5 | 14 | Citations (PDF) |
| 298 | The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons | 1.5 | 249 | Citations (PDF) |
| 299 | Using the Kohn–Sham formalism in pair density-functional theories | 2.7 | 24 | Citations (PDF) |
| 300 | The electron-propagator approach to conceptual density-functional theory | 1.6 | 35 | Citations (PDF) |
| 301 | Electron localization functions and local measures of the covariance | 1.6 | 75 | Citations (PDF) |
| 302 | Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix | 1.6 | 86 | Citations (PDF) |
| 303 | Generalized density functional theories using the k-electron densities: Development of kinetic energy functionals | 1.2 | 79 | Citations (PDF) |
| 304 | Proof-of-principle functionals for the shape function | 2.7 | 17 | Citations (PDF) |
| 305 | An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function | 2.5 | 98 | Citations (PDF) |
| 306 | Evidence for Rigid Binding of Rhodamine 6G to Silica Surfaces in Aqueous Solution Based on Fluorescence Anisotropy Decay Analysis | 2.7 | 22 | Citations (PDF) |
| 307 | An elementary derivation of the hard/soft-acid/base principle | 2.8 | 247 | Citations (PDF) |
| 308 | What Is an Atom in a Molecule? | 2.5 | 404 | Citations (PDF) |
| 309 | Indices for predicting the quality of leaving groups | 2.7 | 144 | Citations (PDF) |
| 310 | Density bifunctional theory using the mass density and the charge density | 1.3 | 15 | Citations (PDF) |
| 311 | On the importance of the “density per particle” (shape function) in the density functional theory | 2.8 | 94 | Citations (PDF) |
| 312 | Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method | 2.8 | 39 | Citations (PDF) |
| 313 | Functional derivative of noninteracting kinetic energy density functional | 2.7 | 45 | Citations (PDF) |
| 314 | Potential Functionals: Dual to Density Functionals and Solution to thev-Representability Problem | 8.2 | 102 | Citations (PDF) |
| 315 | Generalized Christoffel?Darboux formulae and the frontier Kohn?Sham molecular orbitals | 1.3 | 15 | Citations (PDF) |
| 316 | Density-functional theory calculations with correct long-range potentials | 2.8 | 98 | Citations (PDF) |
| 317 | Variational principles for describing chemical reactions: Condensed reactivity indices | 2.8 | 205 | Citations (PDF) |
| 318 | Representing Potential Energy Functions by Expansions in Orthogonal Polynomials. Generalized SPF Potentials | 2.5 | 2 | Citations (PDF) |
| 319 | Title is missing! | 1.1 | 13 | Citations (PDF) |
| 320 | Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential | 15.0 | 196 | Citations (PDF) |
| 321 | Strategies for computing chemical reactivity indices | 1.3 | 107 | Citations (PDF) |
| 322 | Sum rules for exchange and correlation potentials | 2.8 | 45 | Citations (PDF) |
| 323 | Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory | 8.2 | 434 | Citations (PDF) |
| 324 | Density per particle as a descriptor of Coulombic systems | 7.5 | 132 | Citations (PDF) |
| 325 | Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited | 15.0 | 915 | Citations (PDF) |
| 326 | Atoms in molecules, an axiomatic approach. I. Maximum transferability | 2.8 | 127 | Citations (PDF) |
| 327 | A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann | 2.5 | 19 | Citations (PDF) |
| 328 | Alternative definition of exchange-correlation charge in density functional theory | 2.8 | 60 | Citations (PDF) |
| 329 | Generalized overlap amplitudes using the extended Koopmans’ theorem for Be | 2.8 | 24 | Citations (PDF) |
| 330 | Some recent advances of information-theoretic approach in density functional theory | 1.6 | 1 | Citations (PDF) |
| 331 | The Grand Canonical General-Purpose Reactivity Indicator: A Conceptual DFT Approach to Predict Molecular Reactivity and Experimental Electrophilicity and Nucleophilicity Scales | 5.1 | 3 | Citations (PDF) |
| 332 | Seniority-zero states are mean-field wavefunctions | 2.8 | 7 | Citations (PDF) |
| 333 | Seniority-zero wavefunction parameterizations | 1.3 | 5 | Citations (PDF) |
| 334 | Everything is a Mean Field: Exact Description of Electronic Structure with Antisymmetric Products of Quasiparticles | 1.3 | 3 | Citations (PDF) |
| 335 | Can the FCI energies/properties be predicted with HF/DFT densities? | 1.6 | 2 | Citations (PDF) |
| 336 | Distinguishing Aromaticity from Antiaromaticity with Information-Theoretic and Energetic Information Quantities and Their Links to Molecular Properties | 2.5 | 1 | Citations (PDF) |
| 337 | Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach | 1.7 | 0 | Citations (PDF) |
| 338 | Seniority-Zero Canonical Transformation Theory: Error Reduction via Late Truncation | 5.1 | 3 | Citations (PDF) |
| 339 | Renormalization approaches for kinetic energy functionals | 2.5 | 0 | Citations (PDF) |
| 340 | Counterexamples to the Convexity of the Energy for Coulomb Particles | 4.2 | 1 | Citations (PDF) |
| 341 | Electronegativity as a Ranking of Atoms’ and Functional Groups’ Ability to Take Electrons from Other Moieties in a Molecule | 2.5 | 1 | Citations (PDF) |
| 342 | Necessary and sufficient conditions for the
N
-representability of functionals of the one-electron reduced density matrix | 2.7 | 0 | Citations (PDF) |
| 343 | Seniority-zero linear canonical transformation theory | 2.8 | 1 | Citations (PDF) |
| 344 | Ubiquitous Negative Electron Densities Discredit Smooth Energy Interpolation in Density Functional Theory | 4.2 | 0 | Citations (PDF) |
| 345 | Don’t be a square: Approximate treatment of electron correlation via a single, rectangular, determinant | 2.5 | 0 | Citations (PDF) |
| 346 | A New Family of Seniority-Restricted Coupled Cluster Methods | 2.5 | 0 | Citations (PDF) |
| 347 | Seniority‐Zero Quadratic Canonical Transformation Theory | 6.6 | 0 | Citations (PDF) |
