Standout Papers
- Optimized Minimum-Basis-Set SCF Calculations on BH3 and B2H6 (1966)
- NONEMPIRICAL MOLECULAR ORBITAL THEORY FROM MOLECULAR HARTREE-FOCK THEORY (1965)
- Electronegativity: The density functional viewpoint (1978)
- Molecular SCF Calculations on CH4, C2H2, C2H4, C2H6, BH3, B2H6, NH3, and HCN (1966)
- Optimized Minimum Basis Set for BH4− (1967)
- Molecular Self-Consistent-Field Calculations on B4H4 (1966)
Citation Impact
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2004
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1983
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1996 Standout
Hardness and Chemical Potential Profiles for Some Open-Shell HAB → HBA Type Reactions. Ab Initio and Density Functional Study
1998
Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory
1997
A DFT study on the 1,3-dipolar cycloaddition reactions of C-(methoxycarbonyl)-N-methyl nitrone with methyl acrylate and vinyl acetate
2003
Reactivity indices and response functions in density functional theory
1998
The use of density functional theory-based reactivity descriptors in molecular similarity calculations
1998
Calculation of the Barrier to Internal Rotation in Ethane with Improved Exponential Wavefunctions
1967
Molecular Orbitals for Large Molecules. V. Parameterization from SCF Matrices of Related Small Molecules
1968 StandoutNobel
Using Sanderson's Principle to Estimate Global Electronic Properties and Bond Energies of Hydrogen-Bonded Complexes
2000
Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis
2000
Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set
1967
Ab Initio and Density Functional Theory Study of the Geometry and Reactivity of Benzyne, 3-Fluorobenzyne, 4-Fluorobenzyne, and 4,5-Didehydropyrimidine
1998
On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations
2001
Hardness and softness in theab initiostudy of polyatomic systems
1993
Calculation of the linear response function by the atom–bond electronegativity equalization method (ABEEM)
2000
On the condensed Fukui function
2000
Generalized valence bond description of bonding in low-lying states of molecules
1973
The Local Hard−Soft Acid−Base Principle: A Critical Study
1997
Ground‐ and excited‐states reactivity dynamics of hydrogen and helium atoms
2002
Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels
1998
1,3-Dipolar Cycloaddition Reactions: A DFT and HSAB Principle Theoretical Model
1998
Computer-Assisted Design of Complex Organic Syntheses
1969 StandoutScienceNobel
Condensed Fukui function: dependency on atomic charges
1997
A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems
1998
Acidity of first‐ and second‐row hydrides: Effects of electronegativity and hardness
1995
Sigma and Pi Electronic Reorganization in Acetylene
1967
Electrophilicity Index
1999 Standout
Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. I. Diborane
1969 StandoutNobel
Chemical Reactivity and Selectivity: Local HSAB Principle versus Frontier Orbital Theory
2000
Molecular hardness and Roothaan energy equations
1988
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
1971 StandoutNobel
Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept
1998
Some relations between electronic distribution and electronegativity
1979
Information theory, atoms in molecules, and molecular similarity
2000
Theoretical Study of the Internal Rotation of the Hydroxylic Group of the Enol Form of Guanine
2003
Behavior of the Local Reactivity Descriptors during Complexation: A Case Study of BXX‘X‘ ‘NH3(X, X‘, X‘‘= H, F)
2004
Variational principles for describing chemical reactions: Condensed reactivity indices
2002
Geometric separation of the polarization and charge transfer components of charge sensitivities of open molecular systems
2002
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes
2005
The use of the electronegativity equalization principle to study charge distributions in enzymes: application to dipeptides
1999
Normal (decoupled) representation of electronegativity equalization equations in a molecule
1992
Electronegativity and hardness in the chemical approximation
1987
Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing?
1995
Legendre transforms and Maxwell relations in density functional theory
1982
Absolute hardness: unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters
1993
Energy derivatives in density-functional theory
1990
Electronegativity dynamics in a chemical reaction
1994
Relations between Potential Energy, Electronic Chemical Potential, and Hardness Profiles
1997
Chemical Reactivity as Described by Quantum Chemical Methods
2002
Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited
2000
The Basicity of p-Substituted Phenolates and the Elimination−Substitution Ratio in p-Nitrophenethyl Bromide: A HSAB Theoretical Study
1998
Projector augmented-wave method
1994 Standout
Theoretical Study of the Barriers to Internal Rotation in Hydrogen Persulfide, HSSH
1969
Popular Electronic Structure Principles in a Dynamical Context
1996
Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness
1999
Atoms-in-molecules partitioning of a molecular density
2000
On non-negativity of Fukui function indices
1999
Application of Hard−Soft Acid−Base Principle To Study Brönsted Acid Sites in Zeolite Clusters: A Quantum Chemical Study
1999
Chemical bonding and reactivity: a local thermodynamic viewpoint
1999
Challenges for Density Functional Theory
2011 Standout
Molecular Orbitals of Diborane in Terms of a Gaussian Basis
1965
Intrinsic framework electronegativity: A novel concept in solid state chemistry
1987
Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom
1995
A new representation for ground states and its legendre transforms
1994
Electrostatic potentials for metal-oxide surfaces and interfaces
1994
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
1972 StandoutNobel
In defense of the Hohenberg–Kohn theorem and density functional theory
1982
A generalized formulation of electronegativity equalization from density-functional theory
1995
Polyatomic SCF Calculations Utilizing Anisotropic Basis Sets of Slater-type Orbitals
1969 StandoutNobel
Modeling the charge dependence of total energy and its relevance to electrophilicity
2000
Conceptual Density Functional Theory
2003 Standout
Molecular SCF Calculations for ScH3NH3 and TiH3F
1969 StandoutNobel
The principle of maximum hardness
1993
Studies on electronegativity equalization
1991
Hardness dynamics in a chemical reaction
1994
Electrophilicity Index
2006 Standout
Some relationships within the nonlocal (pair–site) chemical reactivity formalism of density functional theory
2000
The Internal Rotation of Hydrogen Thioperoxide: Energy, Chemical Potential, and Hardness Profiles
1998
Activation hardness and cycloadditions of even linear polyenes
1994
Quantum fluid density functional theory of time-dependent processes
1998
Electronegativity and Molecular Properties
1996
Atom–bond electronegativity equalization method. II. Lone-pair electron model
1999
Aspects of the Softness and Hardness Concepts of Density‐Functional Theory
1991
Charge distribution and effective electronegativity of aluminophosphate frameworks: Influence of the structure type
1989
Kohn-Sham orbital formulation of the chemical electronic responses, including the hardness
1997
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
1982 StandoutNobel
Molecular SCF Calculations on PH3, PO, PO−, and P2
1967 StandoutNobel
Chemistry and electronegativity
1994
Bond Energies and Hardness Differences
1997
A new chemical concept: Shape chemical potentials
1998
Interaction of a methyl group with a triple bond. Molecular self-consistent field calculation on methylacetylene
1967 StandoutNobel
A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties
1995
A Molecular Electrostatic Potential Bond Critical Point Model for Atomic and Group Electronegativities
2002
Molecular SCF Calculations for GaF, GaH3, GeH4, AsH3, and H2Se
1970 StandoutNobel
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Perturbative perspectives on the chemical reaction prediction problem
2004
General atom-bond electronegativity equalization method and its application in prediction of charge distributions in polypeptide
2000
Quantum-chemical study of the Fukui function as a reactivity index
1991
Dependence of the Hardness of Atoms in Molecules on the Local Environment: An ab Initio Study
1996
Reactivity Dynamics in Atom−Field Interactions: A Quantum Fluid Density Functional Study
2000
Studies of isomer stability using the maximum hardness principle (MHP)
2000
The Markovnikov Regioselectivity Rule in the Light of Site Activation Models
2002
The Hard and Soft Acids and Bases Principle
1997
Reactivity descriptors applied to the study of cobalt porphyrin and their aza derivatives
2002
The path of chemical reactions - the IRC approach
1981 StandoutNobel
Reactivity of trans- and cis-Phenyldiazene Induced by the Internal Rotation of the Phenyl Group
2004
Atomic electron populations for some simple molecules
1968 StandoutNobel
Nucleophilic reactivity analysis: atom-bond electronegativity equalization method
2000
Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study
2003
Chemical hardnesses of atoms and molecules from frontier orbitals
1997
The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons
2006
Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
1999
Criteria for bond orbitals and optimum hybrids
1968
Quantum fluid density functional theory of chemical reactivity in a two-state ensemble
2000
Bond-Function Analysis of Rotational Barriers: Ethane
1968
Normal (decoupled) representation of electronegativity equalization equations in a molecule
1991
A classical fluid-like approach to the density-functional formalism of many-electron systems
1985
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
1982 Standout
Chemical reactivity of the spherically confined atoms
2003
Infrared Laser Spectroscopy of the Linear C 13 Carbon Cluster
1994 Science
Theoretical Study of the HXNY → XNYH (X,Y = O,S) Intramolecular Proton Transfer Reactions
2004
Variation of electrophilicity during molecular vibrations and internal rotations
2005
Spin–resolved analysis of electronegativity equalization and electron flow in molecules
1995
Studies of electronegativity equalization
1979
Enzymatic construction of highly strained carbocycles
2018 StandoutScienceNobel
Solvent Effect on the Global and Atomic DFT-Based Reactivity Descriptors Using the Effective Fragment Potential Model. Solvation of Ammonia
2001
Substituent Effects
2005
Local softness and chemical reactivity in the molecules CO, SCN− and H2CO
1988
Correlation of hardness with bond order. Polyatomic molecules
1994
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
Philicity: A Unified Treatment of Chemical Reactivity and Selectivity
2003
Accurate and simple analytic representation of the electron-gas correlation energy
1992 Standout
Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors
1999
Unraveling Nanotubes: Field Emission from an Atomic Wire
1995 StandoutScienceNobel
Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model
1999
Conceptual and Computational DFT in the Study of Aromaticity
2001
Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets
1976 StandoutNobel
Hardness Profile: A Critical Study
2001
A philicity based analysis of adsorption of small molecules in zeolites
2005
Molecular orbital studies of conformation
1974 StandoutNobel
A chemical potential equalization method for molecular simulations
1996
Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach
2002
Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. III C–H and C–C Bonds
1970 StandoutNobel
Spin-polarised Xα calculations of electronegativity in atomic excited states
1983
Reduction of derivatives and simple applications of the Legendre transformed density functional theory
1983
Approximate Self-Consistent Molecular-Orbital Theory. VI. INDO Calculated Equilibrium Geometries
1968 StandoutNobel
On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines
1994
On the Reliability of Global and Local Electrophilicity Descriptors
2004
Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
1994 Standout
Molecular hardness and softness, local hardness and softness, hardness and softness kernels, and relations among these quantities
1988
The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions
1995
Studies of chemical hardness and chemical potential on isomers and hardness profiles of hydrogen-bonded systems
1997
Theoretical study of the trans-N2H2→cis-N2H2 and F2S2→FSSF reactions in gas and solution phases.
2002
Projection of Diatomic Differential Overlap: Least-Squares Projection of Two-Center Distributions onto One-Center Functions
1968 StandoutNobel
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992 Standout
Global and Local Reactivity and Activation Patterns of HOOX (X = H, NO2, CO2-, SO3-) Peroxides with Solvent Effects
2003
Ethylene Molecule in a Gaussian Basis. II. Contracted Bases
1967
Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities
2005
Contribution of the Shape Factor σ(r) to Atomic and Molecular Electronegativities
1997
Hard and soft acids and bases—the evolution of a chemical concept
1990
Barrier to internal rotation in ethane from the microwave spectrum of CH3CHD2
1979
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
1980 StandoutNobel
Molecular SCF Calculations for SiH4 and H2S
1969 StandoutNobel
Acidity of Zeolites and Silanols: Study of the Influence of Size and Softness of the Global System on the Electronegativity−Softness Competition in Halogenated Model Systems
1997
Validity of the Minimum Polarizability Principle in Molecular Vibrations and Internal Rotations: An ab Initio SCF Study
1999
Molecular Hardness, Polarizability and Valency Variation of Formamide and Thioformamide on Internal Rotation: A Density Functional Study
2000
Brønsted Acidity in Metal–Organic Frameworks
2015 StandoutNobel
Geometry of Molecules. II. Diborane and Ethane
1966
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
1985
Second-order density-functional description of molecules and chemical changes
1997
Energy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH
1999
Application of density functional theory concepts to the study of the chemical reactivity of isomeric thiadiazolines
2001
A Novel Theoretical Model for Molecular Recognition of Multiple-Site Interacting Systems Using Density Response Functions
2001
The complete optical spectrum of liquid water measured by inelastic x-ray scattering
2000 StandoutNobel
Theoretical and spectroscopic studies of pyridyl substituted bis-coumarins and their new neodymium (III) complexes
2005
Substituent effects on chemical hardness
1994
Electronegativity and the concept of charge capacity
1992
A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept
2001
Atom−Bond Electronegativity Equalization Method. 1. Calculation of the Charge Distribution in Large Molecules
1997
Critical Study of Local Reactivity Descriptors for Weak Interactions: Qualitative and Quantitative Analysis of Adsorption of Molecules in the Zeolite Lattice
2000
Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge
2001
Chemical reactivity concepts in charge sensitivity analysis
1995
Condensed Fukui function: dependency on atomic charges
1997
Vacuum ultraviolet and photoelectron spectra of fluoro-chloro derivatives of methane
1973
A DFT rationalization for the observed regiochemistry in the nitrile oxide cycloaddition with anthracene and acridine
2004
Molecular orbital calculation of the soft-hard acidity of zeolites and its catalytic implications
1992
Density functional study of the relationship between energy, hardness, and polarizability of molecules in nonequilibrium situations
1997
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
1984 StandoutNobel
Nuclear reactivity and nuclear stiffness in density functional theory
1998
Hard−Soft Acid−Base Interactions of Silylenes and Germylenes
2005
HSAB principle: Applications of its global and local forms in organic chemistry
2000
A Density Functional Approach to Hardness, Polarizability, and Valency of Molecules in Chemical Reactions
1996
Basic concepts and illustrative applications of the sensitivity analysis of molecular charge distribution
1989
Self-interaction correction to density-functional approximations for many-electron systems
1981 Standout
New Dual Descriptor for Chemical Reactivity
2004 Standout
Orbital hardness matrix and Fukui indices, their direct self-consistent-field calculations, and a derivation of localized Kohn–Sham orbitals
1997
Addenda: Inelastic collisions of fast charged particles with atoms and molecules—The Bethe theory revisited
1978 Standout
Density functional theory-based reactivity descriptors for dioxins
2002
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
2013
The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations
2002
Lewis Acids: From Conventional Homogeneous to Green Homogeneous and Heterogeneous Catalysis
2003
HSAB Principle Applied to the Time Evolution of Chemical Reactions
2003
LCAO-SCF Computations for Ethylene
1968
Localized Orbitals. I. σ Bonds
1968
Generalized Gradient Approximation Made Simple
1996 Standout
Group electronegativity and Fukui function studies of the substituent effects in aromatic and inorganic systems
1992
Application of quantum chemical descriptor in quantitative structure activity and structure property relationship
2000
Higher order derivatives for nuclear indexes in the framework of density functional theory
2001
Application of the Electronegativity Equalization Method to the Interpretation of TSDC Results: Case of a Mordenite Exchanged by Na+ and Li+ Cations
1999
Quantum Chemical Study of the Thermodynamic and Kinetic Aspects of the SN2 Reaction in Gas Phase and Solution Using a DFT Interpretation
2001
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
1993 StandoutNobel
An elementary derivation of the hard/soft-acid/base principle
2005
Reactivity Index Scale for Interaction of Heteroatomic Molecules with Zeolite Framework
1999
Solvation energies from the linear response function of density functional theory
1996
Quantum Mechanical Continuum Solvation Models
2005 Standout
Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals
1996
Electronegativities and hardnesses of open shell atoms
1984
Assessment of the importance of the solvent in the calculation of condensed Fukui function: a self-consistent reaction field calculation study
1999
Experimental Characterization of Models for Backbone Picosecond Dynamics in Proteins. Quantification of NMR Auto- and Cross-correlation Relaxation Mechanisms Involving Different Nuclei of the Peptide Plane
1997
The electronic chemical potential and chemical hardness
1992
A Hard−Soft Acid−Base and DFT Analysis of Singlet−Triplet Gaps and the Addition of Singlet Carbenes to Alkenes
1999
Density-Functional Approach to Hardness Evaluation and Its Use in the Study of the Maximum Hardness Principle
1998
Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods
1997
New relation between hardness and compressibility of minerals
1987
DFT study of some aliphatic amines using generalized philicity concept
2004
Ab initio SCF study of maximum hardness and maximum molecular valency principles
1993
Conformational analysis. LVII. The calculation of the conformational structures of hydrocarbons by the Westheimer-Hendrickson-Wiberg method
1967
Theoretical Study of the Solvent Effect on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl-Substituted Alcohols
1998
Electron flow and electronegativity equalization in the process of bond formation
1993
Ab Initio SCF and DFT Studies on Solvent Effects on Intramolecular Rearrangement Reactions
2001
On non-negativity of Fukui function indices. II
2000
Atomic Fukui function indices and local softness ab initio
1998
Toward a semiempirical density functional theory of chemical binding
1987
A Gay–Berne potential for dissimilar biaxial particles
1998
Nuclear Fukui function from coupled perturbed Hartree–Fock equations
2001
Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential
2001
Electronegativity through the energy function
1983
Nonlinear electronic responses, Fukui functions and hardnesses as functionals of the ground-state electronic density
1996
SCF Matrix Elements for a Phosphorus Oxide Anion
1968 StandoutNobel
Orbitally resolved charge sensitivity analysis: Basic concepts and relations
1992
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
1980 Standout
Koopmans’ condition for density-functional theory
2010
Approximate Hartree–Fock Wavefunctions, One-Electron Properties, and Electronic Structure of the Water Molecule
1968
Global Hardness Evaluation Using Simplified Models for the Hardness Kernel
2002
Derivatives of Molecular Valence as a Measure of Aromaticity
1998
Elementary properties of an energy functional of the first-order reduced density matrix
1978
Dynamics of Chemical Reactivity Indices for a Many-Electron System in Its Ground and Excited States
1997
Empirical evaluation of chemical hardness
1987
A new electronegativity based approach to the calculation of partial atomic charges and other related reactivity indices in molecules
1992
Spin-Philicity and Spin-Donicity of Substituted Carbenes, Silylenes, Germylenes, and Stannylenes
2003
Activation Energies and Softness Additivity
1997
Calculation of Magnetic Susceptibility and Proton Shielding in Methane
1967 StandoutNobel
Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds
1998
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
1969 StandoutNobel
A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic States
1998
Relationships between atomic chemical potentials, electrostatic potentials, and covalent radii
1983
Chemical reactivity indexes in density functional theory
1999
Stratospheric sink for chlorofluoromethanes: chlorine atom-catalysed destruction of ozone
1974 StandoutNatureNobel
Molecular Reactivity in the Ground and Excited Electronic States through Density-Dependent Local and Global Reactivity Parameters
1999
Localized Orbitals for NH3, C2H4, and C2H2
1967
Solvent Effect on Electronegativity, Hardness, Condensed Fukui Functions, and Softness, in a Large Series of Diatomic and Small Polyatomic Molecules: Use of the EFP Model
2001
Geometry Optimization in the Computation of Barriers to Internal Rotation
1970
Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors
1996
Aspects of density functional theory
1994
Atoms in molecules, an axiomatic approach. I. Maximum transferability
2000
Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules
2005
An MO study of bridge bonds in B2H6
1974 StandoutNobel
Local Softness as a Regioselectivity Indicator in [4+2] Cycloaddition Reactions
1997
The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study
2002
A relationship between the charge capacity and the hardness of neutral atoms and groups
1987
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
2000 Standout
Effect of Spherical Confinement on Chemical Reactivity
2003
Works of William E. Palke being referenced
Cross-Correlation Effects on NMR Lineshapes and Peptide Conformation
1996
Calculation of sum rule properties for H2O
1977
Recalculation of Formaldehyde Wavefunctions
1966
The lowest energy structures of C+7, C7 and C−7. An ab initio study
1993
The inclusion of electrostatic and dispersion interactions into potentials of mean torque for solutes dissolved in uniaxial liquid crystal solvents
1991
Dependence of the CH3SiH3 barrier to internal rotation on vibrational coordinates: Testing of models and effect of vibrations on the observed barrier height
1974
The electronic chemical potential and the H atom in the H2 molecule
1980
Optimized Minimum Basis Set for BH4−
1967 StandoutNobel
Quantum mechanical streamlines. I. Square potential barrier
1974
Molecular SCF Calculations on CH4, C2H2, C2H4, C2H6, BH3, B2H6, NH3, and HCN
1966 StandoutNobel
Support for a principle of maximum hardness
1992
Electronegativity: The density functional viewpoint
1978 Standout
Computer simulation studies of the dependence on density of the orientational order in nematic liquid crystals
1992
Optimized Minimum-Basis-Set SCF Calculations on BH3 and B2H6
1966 StandoutNobel
Structures and energies of small carbon clusters: what experiment and theory have to say about C+8, C+9 and C+10
1994
Effect of vibrations on the internal rotation barrier in ethane
1976
Electronic Structure of LiH According to a Generalization of the Valence-Bond Method
1969
The local orbital energy and density functional theory
1990
Calculations of force constants and dipole moment derivatives in silane
1971
Molecular Self-Consistent-Field Calculations on B4H4
1966 StandoutNobel
Are bonds bent? To what extent do bond orbitals follow nuclear motions?
1980
On the Internal Rotation Potential in H2O2
1967
NONEMPIRICAL MOLECULAR ORBITAL THEORY FROM MOLECULAR HARTREE-FOCK THEORY
1965 StandoutNobel