Standout Papers
Citation Impact
Citing Papers
Critic2: A program for real-space analysis of quantum chemical interactions in solids
2013
Critic: a new program for the topological analysis of solid-state electron densities
2008
Soft corrugated channel with synergistic exclusive discrimination gating for CO2 recognition in gas mixture
2023 StandoutNobel
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
2021 Standout
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
Band alignment of rutile and anatase TiO2
2013 Standout
Universal fragment descriptors for predicting properties of inorganic crystals
2017
Natural bond critical point analysis: Quantitative relationships between natural bond orbital‐based and QTAIM‐based topological descriptors of chemical bonding
2012
CheckDen, a program to compute quantum molecular properties on spatial grids
2009
Quantification of “fuzzy” chemical concepts: a computational perspective
2012
Machine learning for molecular and materials science
2018 StandoutNature
Novel tools for visualizing and exploring intermolecular interactions in molecular crystals
2004 Standout
Room-temperature ferroelectricity in supramolecular networks of charge-transfer complexes
2012 StandoutNatureNobel
Nano‐photocatalytic Materials: Possibilities and Challenges
2011 Standout
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties
2018 Standout
Entropy-stabilized oxides
2015 Standout
The high-throughput highway to computational materials design
2013
ExCage
2014 StandoutNobel
Effect of Ions on the Structure of Water: Structure Making and Breaking
2009 Standout
A critical review of high entropy alloys and related concepts
2016 Standout
Analysis of atomic orbital basis sets from the projection of plane-wave results
1996
Halogen Bonding in Supramolecular Chemistry
2015
The ORCA quantum chemistry program package
2020 Standout
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
2019
Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model
2017 Standout
Coordinative Alignment in the Pores of MOFs for the Structural Determination of N-, S-, and P-Containing Organic Compounds Including Complex Chiral Molecules
2019 StandoutNobel
Ab initio quantum chemical studies of cluster models for doped anatase and rutile TiO2
2003
On the Physical Nature of Halogen Bonds: A QTAIM Study
2013
Hydrogen bonding definitions and dynamics in liquid water
2007
Endohedral Fullerenes
2013
A comprehensive review of ZnO materials and devices
2005 Standout
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
2017 Standout
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials
2018
Subshell Fitting of Relativistic Atomic Core Electron Densities for Use in QTAIM Analyses of ECP-Based Wave Functions
2011
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Theoretical study on the electronic and optical properties of Ce3+-doped TiO2 photocatalysts
2010
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
2008 StandoutNobel
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
2008
The activation strain model and molecular orbital theory
2015
The Origin of Chalcogen-Bonding Interactions
2017 Standout
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
2016
Tetravalent Doping of CeO 2 : The Impact of Valence Electron Character on Group IV Dopant Influence
2013
Ce3+-Doped garnet phosphors: composition modification, luminescence properties and applications
2016 Standout
Understanding TiO2Photocatalysis: Mechanisms and Materials
2014 Standout
The ab initio model potential method: Lanthanide and actinide elements
2001
Ions in Crystals: The Topology of the Electron Density in Ionic Materials. III. Geometry and Ionic Radii
1998
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
2009 Standout
Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
2014 StandoutNobel
Intermolecular Bonding Features in Solid Iodine
2014
Local Descriptors of Dynamic and Nondynamic Correlation
2017
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
Organoselenium Chemistry: Role of Intramolecular Interactions
2010 Standout
Surface Science Studies of the Photoactivation of TiO2New Photochemical Processes
2006 Standout
Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology
2008
Empirical variable-charge models for titanium oxides: A study in transferability
2004
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials
2004
Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions
2011
First-principles study of native defects in anataseTi O 2
2006
Ab initio energy partitioning at the correlated level
2006
Taking steps forward in understanding the electrochemical behavior of Na2Ti3O7
2015
The Nature of Defects in Fluorine-Doped TiO2
2008
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
2012 StandoutNobel
Superoxide Ion: Generation and Chemical Implications
2016 Standout
Distinguishing Bonds
2016 Nobel
Comparison of the reduction of metal oxide surfaces: TiO2-anatase, TiO2-rutile and SnO2-rutile
2005
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Reduced and n-Type Doped TiO2: Nature of Ti3+ Species
2009
Effect of Nature and Location of Defects on Bandgap Narrowing in Black TiO2Nanoparticles
2012 Standout
Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures
2015 Standout
π-Bonding and the Lone Pair Effect in Multiple Bonds Involving Heavier Main Group Elements: Developments in the New Millennium
2010 Standout
Hirshfeld surface analysis
2008 Standout
Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors
2000 Standout
The Halogen Bond
2016 Standout
Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning
2015 Nobel
Compressibility of the high-pressure rocksalt phase of ZnO
1998
Fundamentals and Catalytic Applications of CeO2-Based Materials
2016 Standout
The SIESTA method forab initioorder-Nmaterials simulation
2002 Standout
Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals
2007
Where To Draw the Line in Defining a Molecular Structure
2004
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
2011 Standout
Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes
2009
From Lithium‐Ion to Sodium‐Ion Batteries: Advantages, Challenges, and Surprises
2017 Standout
CF2H, a Hydrogen Bond Donor
2017 Standout
Generation and Detection of Reactive Oxygen Species in Photocatalysis
2017 Standout
Revealing Noncovalent Interactions
2010 Standout
Chalcogen Bonding: An Overview
2018 Standout
An electronic aromaticity index for large rings
2016
Advanced Nanoarchitectures for Solar Photocatalytic Applications
2011 Standout
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
2018
Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
2011 StandoutScience
Grid-based energy density analysis: Implementation and assessment
2007
Pipek–Mezey Orbital Localization Using Various Partial Charge Estimates
2014
Noncovalent Interaction Analysis in Fluctuating Environments
2013
Works of E. Francisco being referenced
Bond Paths as Privileged Exchange Channels
2007
Two‐electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
2005
Chemical fragments in real space: Definitions, properties, and energetic decompositions
2006
The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture
2006
A Molecular Energy Decomposition Scheme for Atoms in Molecules
2005
Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition
2016
Quantum-mechanical analysis of the equation of state of anataseTiO 2
2001
One‐electron images in real space: Natural adaptive orbitals
2015
Efficient algorithms for Hirshfeld-I charges
2015
The maximum overlap method: A general and efficient scheme for reducing basis sets. Application to the generation of approximate AO's for the 3d transition metal atoms and ions
1986
Using Pseudopotentials within the Interacting Quantum Atoms Approach
2009
Electron–electron interactions between ELF basins
2008
Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program
1993
Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach
2006
Atomistic simulation ofSr F 2
2001
Bond Order Densities in Real Space
2019
Pressure-inducedB1-B2 phase transition in alkali halides: General aspects from first-principles calculations
1994
A Theoretical Study of the Cluster Vibrations in Cr2O2, Cr2O3, and Cr2O4
2000
GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
2004 Standout
Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3
1996
Low- and high-pressureab initioequations of state for the alkali chlorides
1993
Where Does Electron Correlation Lie? Some Answers from a Real Space Partition
2017
Electron number probability distributions for correlated wave functions
2007
Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective
2010
Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules
2005
Hirshfeld surfaces as approximations to interatomic surfaces
2002
Quantum-Mechanical Study of Thermodynamic and Bonding Properties of MgF2
1998
Two-electron integrations in the quantum theory of atoms in molecules
2004