Citation Impact
Citing Papers
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
Arylazide Cycloaddition to Methyl Propiolate: DFT‐Based Quantitative Prediction of Regioselectivity
2003
Synthetic Molecular Motors and Mechanical Machines
2006 Standout
Mechanistic Studies on the Photochemical Deprotection of 3′,5′‐Dimethoxybenzoin Esters
2006
Degradation efficiencies of azo dye Acid Orange 7 by the interaction of heat, UV and anions with common oxidants: Persulfate, peroxymonosulfate and hydrogen peroxide
2010
Interactions with Aromatic Rings in Chemical and Biological Recognition
2003 Standout
Unexpectedly strong anion–π interactions on the graphene flakes
2012
Organic Azides: An Exploding Diversity of a Unique Class of Compounds
2005 Standout
Density Functional Theory of Electronic Structure
1996 Standout
Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory
1997
Reactivity indices and response functions in density functional theory
1998
Photoremovable Protecting Groups in Chemistry and Biology: Reaction Mechanisms and Efficacy
2012 Standout
Chemical Reactivity in the {N, NS, v(r)} Space
2003
Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis
2000
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
2004 Standout
Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared
2001
On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations
2001
On the condensed Fukui function
2000
Unexpected Roles of Guest Polarizability and Maximum Hardness, and of Host Solvation in Supramolecular Inclusion Complexes: A Dual Theoretical and Experimental Study
1996
In Situ Raman Study of Phase Stability of α-Li3V2(PO4)3 upon Thermal and Laser Heating
2013 StandoutNobel
Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels
1998
A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems
1998
Electronegativity: Chemical Hardness II
1997
Chemical Reactivity and Selectivity: Local HSAB Principle versus Frontier Orbital Theory
2000
A coupling between the equilibrium state variables of open molecular and reactive systems
1999
Global and Local Electrophilicity Patterns of Diazonium Ions and Their Reactivity toward π-Nucleophiles
2003
Information theory, atoms in molecules, and molecular similarity
2000
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
1998 Standout
DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl Propiolate
2001
New Insights into Perfluorinated Sulfonic-Acid Ionomers
2017 Standout
A comparison of models for calculating nuclear magnetic resonance shielding tensors
1996 Standout
Variational principles for describing chemical reactions: Condensed reactivity indices
2002
A Theoretical Study on the Relationship between Nucleophilicity and Ionization Potentials in Solution Phase
2003
Nonlocal (Pair Site) Reactivity from Second-Order Static Density Response Function: Gas- and Solution-Phase Reactivity of the Acetaldehyde Enolate as a Test Case
1999
Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited
2000
Popular Electronic Structure Principles in a Dynamical Context
1996
On non-negativity of Fukui function indices
1999
Graphenes as Potential Material for Electronics
2007 Standout
Challenges for Density Functional Theory
2011 Standout
Separable dual-space Gaussian pseudopotentials
1996 Standout
Density functional theory and quantum similarity
2004
Noncovalent Interactions: A Challenge for Experiment and Theory
1999 Standout
Kohn—Sham density-functional theory within a finite basis set
1992 StandoutNobel
Thermodynamics and Proton Transport in Nafion
2005
Precise and Ultrafast Molecular Sieving Through Graphene Oxide Membranes
2014 StandoutScienceNobel
Conceptual Density Functional Theory
2003 Standout
Wide electrochemical window ionic salt for use in electropositive metal electrodeposition and solid state Li-ion batteries
2013 StandoutNobel
The nuclear Fukui function and Berlin’s binding function in density functional theory
1996
Electrophilicity Index
2006 Standout
Formaldehyde decomposition through profiles of global reactivity indices
2005
Some relationships within the nonlocal (pair–site) chemical reactivity formalism of density functional theory
2000
Quantum fluid density functional theory of time-dependent processes
1998
Kohn-Sham orbital formulation of the chemical electronic responses, including the hardness
1997
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Persulfate-Based Advanced Oxidation: Critical Assessment of Opportunities and Roadblocks
2020 Standout
Chemical hardnesses of atoms and molecules from frontier orbitals
1997
Gaussian-3 theory using density functional geometries and zero-point energies
1999 Standout
A standard grid for density functional calculations
1993 StandoutNobel
Evidence for Intramolecular N−H···O Resonance-Assisted Hydrogen Bonding in β-Enaminones and Related Heterodienes. A Combined Crystal-Structural, IR and NMR Spectroscopic, and Quantum-Mechanical Investigation
2000 Standout
Enhanced Charge-Transfer Kinetics by Anion Surface Modification of LiFePO4
2012 StandoutNobel
Comment on “Contribution of the Shape Factor σ(r) to Atomic and Molecular Electronegativities”
1998
The performance of a family of density functional methods
1993 StandoutNobel
Conceptual and Computational DFT in the Study of Aromaticity
2001
Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their Performance as Local Reactivity Descriptors
2002
Artificial Molecular Machines
2015 Standout
Maximally localized Wannier functions: Theory and applications
2012 Standout
Adiabatic time-dependent density functional methods for excited state properties
2002 Standout
Theoretical study of the trans-N2H2→cis-N2H2 and F2S2→FSSF reactions in gas and solution phases.
2002
Scrutiny of the HSAB Principle in Some Representative Acid−Base Reactions
2001
INCLUSION COMPLEXATION OF CYCLOBIS(PARAQUAT-p-PHENYLENE) AND RELATED CYCLOPHANE DERIVATIVES WITH SUBSTITUTED AROMATICS: COOPERATIVE NON-COVALENT CAVITY AND EXTERNAL INTERACTIONS
1997
Contribution of the Shape Factor σ(r) to Atomic and Molecular Electronegativities
1997
Study of a gradient expansion approach to compute the Fukui function in atoms
1997
Second-order density-functional description of molecules and chemical changes
1997
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
1996 Standout
A theoretical analysis of the gas-phase protonation of hydroxylamine, methyl-derivatives and aliphatic amino acids
1998
Mechanism of the CaIrO3
2013 StandoutNobel
Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
2004 StandoutNobel
A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept
2001
An implementation of analytic second derivatives of the gradient-corrected density functional energy
1994
Fukui Indices from Perturbed Kohn−Sham Orbitals and Regional Softness from Mayer Atomic Valences
2001
Nuclear reactivity and nuclear stiffness in density functional theory
1998
Electronic Structure and Luminescence of 1.1- and 1.4-nm Silicon Nanocrystals: Oxide Shell versus Hydrogen Passivation
2003 StandoutNobel
Regioselectivity in the Chemical Reactions between Molecules and Protons: A Quantum Fluid Density Functional Study
2004
Systematic optimization of long-range corrected hybrid density functionals
2008 Standout
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
Density Functionals with Broad Applicability in Chemistry
2008 Standout
Electronegativity: Chemical Hardness I
1997
A direct evaluation of regional Fukui functions in molecules
1999
Fukui Functions from the Relaxed Kohn−Sham Orbitals
1999
Theoretical and Experimental Study of Vanadium-Based Fluorophosphate Cathodes for Rechargeable Batteries
2014 StandoutNobel
HSAB Principle Applied to the Time Evolution of Chemical Reactions
2003
A Selective Redox and Chromogenic Probe for Hg(II) in Aqueous Environment Based on a Ferrocene−Azaquinoxaline Dyad
2009
Higher order derivatives for nuclear indexes in the framework of density functional theory
2001
On the Nucleophilicity of Boryllithium Compounds. A Theoretical Study
2009
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms
1998
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
On non-negativity of Fukui function indices. II
2000
Atomic Fukui function indices and local softness ab initio
1998
Thermodynamics and Proton Transport in Nafion
2005
Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential
2001
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
The response of atomic electron densities to point perturbations in the external potential
2001
Studies of chemical hardness and Fukui function using the exact solution of the density functional theory
2000
Design Strategies for Water-Soluble Small Molecular Chromogenic and Fluorogenic Probes
2013 Standout
Solvent Effect on Density Functional Reactivity Indexes Applied to Substituted Nickel Phthalocyanines
2004
Global Hardness Evaluation Using Simplified Models for the Hardness Kernel
2002
From molecules to solids with the DMol3 approach
2000 Standout
Relationship between solvation energy, chemical potential and hardness variations
1997
Chemical reactivity indexes in density functional theory
1999
Density-functional method for nonequilibrium electron transport
2002 Standout
Simplified Models for Hardness Kernel and Calculations of Global Hardness
1997
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
1996 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 Andrés Cedillo being referenced
Appraisal of Chemical Bond Making, Bond Breaking, and Electron Transfer in Solution in the Light of the Principle of Maximum Hardness
1995
Hückel-type semiempirical implementation of a variational method for determining electronic band gaps
1996
Atoms-in-molecules partitioning of a molecular density
2000
New nonlocal exchange-energy functional from a kinetic-energy-density Padé-approximant model
1988
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
Chemical softness in model electronic systems: dependence on temperature and chemical potential
1996
The Markovnikov Regioselectivity Rule in the Light of Site Activation Models
2002
Reactivity indices and fluctuation formulas in density functional theory: Isomorphic ensembles and a new measure of local hardness
1995
Global and Local Reactivity and Activation Patterns of HOOX (X = H, NO2, CO2-, SO3-) Peroxides with Solvent Effects
2003
Variational method for determining the Fukui function and chemical hardness of an electronic system
1995
The variations of the hardness and the Kohn–Sham Fukui function under an external perturbation
1999
Electrodonating and Electroaccepting Powers
2007
Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules
2005