Citation Impact
Citing Papers
Simultaneous prediction of protein folding and docking at high resolution
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Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
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Gas-Phase Fragmentation of Deprotonated p-Hydroxyphenacyl Derivatives
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Comparison between Experimental and Theoretical Scales of Electrophilicity Based on Reactivity Indexes
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Reactivity of the carbon–carbon double bond towards nucleophilic additions. A DFT analysis
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A Semiquantitative Description of Electrostatics and Polarization Substituent Effects: Gas-Phase Acid−Base Equilibria as Test Cases
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The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches
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Relationship between Superelectrophilicity and the Electrophilicity Index of Isolated Species
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Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
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Quantification and Theoretical Analysis of the Electrophilicities of Michael Acceptors
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New nonlocal exchange-energy functional from a kinetic-energy-density Padé-approximant model
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Challenges for Density Functional Theory
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Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom
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Electrophilicity Index
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A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes
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Some relationships within the nonlocal (pair–site) chemical reactivity formalism of density functional theory
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Quantum fluid density functional theory of time-dependent processes
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CHIH-DFT study of the electronic properties and chemical reactivity of quercetin
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Comparison of Fully Optimized α- and 310-Helices with Extended β-Strands. An ONIOM Density Functional Theory Study
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Kohn-Sham orbital formulation of the chemical electronic responses, including the hardness
1997
Chemistry and electronegativity
1994
A comparison of condensed fukui function, free valency and unpaired spin population as reactivity indices for open-shell molecules
1996
Studies of isomer stability using the maximum hardness principle (MHP)
2000
The Markovnikov Regioselectivity Rule in the Light of Site Activation Models
2002
Reactivity Indices in Density Functional Theory: A New Evaluation of the Condensed Fukui Function by Numerical Integration
1998
Reactivity of trans- and cis-Phenyldiazene Induced by the Internal Rotation of the Phenyl Group
2004
Organoboron Compounds with an 8-Hydroxyquinolato Chelate and Its Derivatives: Substituent Effects on Structures and Luminescence
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Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
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Chemical hardnesses of atoms and molecules from frontier orbitals
1997
High chemoselectivity of CS dipolarophile in 1,3‐dipolar cycloaddition of nitrilimines and 1,2,4‐triazepin‐5‐one derivatives: experimental, theoretical and X‐ray study
2005
Spin–resolved analysis of electronegativity equalization and electron flow in molecules
1995
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
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Ab initio molecular simulations with numeric atom-centered orbitals
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Enhanced Charge-Transfer Kinetics by Anion Surface Modification of LiFePO4
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Careful Scrutiny of the Philicity Concept
2006
The performance of a family of density functional methods
1993 StandoutNobel
Generalized ensemble methods for de novo structure prediction
2009 StandoutNobel
Cooperative Hydrogen-Bonding in Models of Antiparallel β-Sheets
2004
Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their Performance as Local Reactivity Descriptors
2002
Macromolecular Modeling with Rosetta
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Effect of solvation on the condensed Fukui function and the generalized philicity index
2003
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
Progress in Modeling of Protein Structures and Interactions
2005 StandoutScienceNobel
Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory
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Mechanical Stabilization of Helical Chirality in a Macrocyclic Oligothiophene
2019 StandoutNobel
New look at free radical addition to olefins using local reactivity indices
1997
Organocatalytic Reactions Enabled by N-Heterocyclic Carbenes
2015 Standout
Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities
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Study of a gradient expansion approach to compute the Fukui function in atoms
1997
From Aggregation-Induced Emission of Au(I)–Thiolate Complexes to Ultrabright Au(0)@Au(I)–Thiolate Core–Shell Nanoclusters
2012 Standout
Tautomerism and Reactivity in Heterocyclic N-Oxides. A Spectroscopic and Theoretical Study of Benzimidazole N-Oxide Derivatives (N-Hydroxybenzimidazoles)
2004
A density functional theory study for the Diels–Alder reaction between N-acyl-1-aza-1,3-butadienes and vinylamines. Lewis acid catalyst and solvent effects
2002
Application of density functional theory concepts to the study of the chemical reactivity of isomeric thiadiazolines
2001
Variational method for determining the Fukui function and chemical hardness of an electronic system
1995
Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
2004 StandoutNobel
Chemistry and Properties of Nanocrystals of Different Shapes
2005 Standout
Critical Study of Local Reactivity Descriptors for Weak Interactions: Qualitative and Quantitative Analysis of Adsorption of Molecules in the Zeolite Lattice
2000
Probing the hydride transfer process in the lumiflavine–1-methylnicotinamide model system using group softness
2004
Condensed Fukui function: dependency on atomic charges
1997
Global and Local Analysis of the Gas-Phase Acidity of Haloacetic Acids
2000
Electronic Structure and Luminescence of 1.1- and 1.4-nm Silicon Nanocrystals: Oxide Shell versus Hydrogen Passivation
2003 StandoutNobel
On the proof of the principle of maximum hardness
1994
IDPi Catalysis
2019 StandoutNobel
Comparison between Experimental and Theoretical Scales of Electrophilicity in Benzhydryl Cations
2002
New Dual Descriptor for Chemical Reactivity
2004 Standout
Regioselectivity in the Chemical Reactions between Molecules and Protons: A Quantum Fluid Density Functional Study
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Density Functionals with Broad Applicability in Chemistry
2008 Standout
The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ fromab initiomolecular dynamics simulations
2008
Theoretical and Experimental Study of Vanadium-Based Fluorophosphate Cathodes for Rechargeable Batteries
2014 StandoutNobel
Advances in the Synthesis of Organoborane Polymers for Optical, Electronic, and Sensory Applications
2010 Standout
Higher order derivatives for nuclear indexes in the framework of density functional theory
2001
On the Nucleophilicity of Boryllithium Compounds. A Theoretical Study
2009
An ELF analysis of the C–C bond formation step in the N-heterocyclic carbene-catalyzed hydroacylation of unactivated C–C double bonds
2012
Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms
1998
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
DFT study of some aliphatic amines using generalized philicity concept
2004
Ab initio SCF study of maximum hardness and maximum molecular valency principles
1993
Origin of the Synchronicity on the Transition Structures of Polar Diels−Alder Reactions. Are These Reactions [4 + 2] Processes?
2003
N-Heterocyclic Carbene Analogues with Low-Valent Group 13 and Group 14 Elements: Syntheses, Structures, and Reactivities of a New Generation of Multitalented Ligands
2010 Standout
Revealing Noncovalent Interactions
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Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
1998 Standout
Nonlinear electronic responses, Fukui functions and hardnesses as functionals of the ground-state electronic density
1996
Sodium Intercalation Behavior of Layered NaxNbS2 (0 ≤ x ≤ 1)
2013 StandoutNobel
Spin-Philicity and Spin-Donicity of Substituted Carbenes, Silylenes, Germylenes, and Stannylenes
2003
Design of higher valency in covalent organic frameworks
2020 StandoutScienceNobel
Chemical reactivity indexes in density functional theory
1999
The tetrahedral character of the boron atom newly defined—a useful tool to evaluate the N→B bond
1999
Molecular Reactivity in the Ground and Excited Electronic States through Density-Dependent Local and Global Reactivity Parameters
1999
Density Functional Theory Study of the Cycloaddition Reaction of Furan Derivatives with Masked o-Benzoquinones. Does the Furan Act as a Dienophile in the Cycloaddition Reaction?
2002
Density-functional method for nonequilibrium electron transport
2002 Standout
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
2000 Standout
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
2000 Standout
Works of Marcelo Galván being referenced
Hardness and softness in theab initiostudy of polyatomic systems
1993
Chemical softness and impurity segregation at grain boundaries
1993
Theory of adsorption of atoms and molecules on Si(111)-(7 × 7)
1994
Behavior of the Chemical Potential of Neutral Atoms in the Limit of Large Nuclear Charge
1986
On the Stability of Half-Filled Shells
1996
Fukui function: Spin-density and chemical reactivity
1986
Local Reactivity of Charybdotoxin, a K+ Channel Blocker
1998
Singlet−Triplet Gaps and Spin Potentials
1998
Density Functional Theory Study of the Cooperativity of Hydrogen Bonds in Finite and Infinite α-Helices
2003
Density Functional Theory Study of the Cooperativity of Hydrogen Bonds in Finite and Infinite α-Helices
2003
Basis set effects on frontier molecular orbital energies and energy gaps: A comparative study between plane waves and localized basis functions in molecular systems
2004
Spin-potential in Kohn-Sham theory
1992
Ab initio study of substituted 2-aminoethylborinates
1998
Substituent Effects
2005
A philicity based analysis of adsorption of small molecules in zeolites
2005
Global and Local Reactivity and Activation Patterns of HOOX (X = H, NO2, CO2-, SO3-) Peroxides with Solvent Effects
2003
Gradient expansion of the exchange energy from an approximate density-potential relation
1986
Dynamic NMR and X-ray diffraction study of (N-B)-diphenyl(2-aminoethoxy) borane derivatives of ephedrines and pseudoephedrines
1997
Local softness, scanning tunneling microscopy, and surface reactivity
1993
Chemical reactivity in spin-polarized density functional theory
1988
Chemical reactivity in density functional theory: the N-differentiability problem
1990
A direct evaluation of regional Fukui functions in molecules
1999
Use of the unrestricted-Hartree-Fock method in the study of clusters of metal atoms
1984
Local softness and chemical reactivity of maleimide: nucleophilic addition
1992
Structural Transitions in the Polyalanine α-Helix under Uniaxial Strain
2005
Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
2008
Is the Fukui Function a Right Descriptor of Hard−Hard Interactions?
2004
Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules
2005