Related references
Note: Only part of the references are listed.Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models
Toon Verstraelen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations
Joshua Schrier
ACS APPLIED MATERIALS & INTERFACES (2011)
Beyond Charge Density Matching: The Role of C-H•••O Interactions in the Formation of Templated Vanadium Tellurites
Matthew D. Smith et al.
CRYSTAL GROWTH & DESIGN (2011)
A Self-Consistent Hirshfeld Method for the Atom in the Molecule Based on Minimization of Information Loss
Dieter Ghillemijn et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Electron Localization and Delocalization Indices for Solids
Alexey I. Baranov et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms
Taku Watanabe et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
[R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10]; new polar templated vanadium tellurite enantiomers
Ethan C. Glor et al.
JOURNAL OF SOLID STATE CHEMISTRY (2011)
Graphene Actuators: Quantum-Mechanical and Electrostatic Double-Layer Effects
Geoffrey W. Rogers et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Generalized electron number distribution functions: real space versus orbital space descriptions
E. Francisco et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Electron number distribution functions with iterative Hirshfeld atoms
E. Francisco et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2011)
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
Thomas A. Manz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Influence of Atoms-in-Molecules Methods on Shared-Electron Distribution Indices and Domain-Averaged Fermi Holes
Patrick Bultinck et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
First-principles investigation of graphene fluoride and graphane
O. Leenaerts et al.
PHYSICAL REVIEW B (2010)
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Hirshfeld surface analysis
Mark A. Spackman et al.
CRYSTENGCOMM (2009)
Atomic charge densities generated using an iterative stockholder procedure
Timothy C. Lillestolen et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges
Sofie Van Damme et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Water on graphene: Hydrophobicity and dipole moment using density functional theory
O. Leenaerts et al.
PHYSICAL REVIEW B (2009)
Paramagnetic adsorbates on graphene: A charge transfer analysis
O. Leenaerts et al.
APPLIED PHYSICS LETTERS (2008)
Redefining the atom: atomic charge densities produced by an iterative stockholder approach
Timothy C. Lillestolen et al.
CHEMICAL COMMUNICATIONS (2008)
VESTA:: a three-dimensional visualization system for electronic and structural analysis
Koichi Momma et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria
C. W. M. Castleton et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Comparison of direct and flow integration based charge density population analyses
E. Francisco et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Uniqueness and basis set dependence of iterative Hirshfeld charges
Patrick Bultinck et al.
CHEMICAL PHYSICS LETTERS (2007)
Critical analysis and extension of the Hirshfeld atoms in molecules
Patrick Bultinck et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes
Robert Ponec et al.
FARADAY DISCUSSIONS (2007)
Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
P. Jeffrey Hay et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
An experimentalist's reply to What is an atom in a molecule?
Cherif F. Matta et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
What is an atom in a molecule?
RG Parr et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations
J Yang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2005)
Novel tools for visualizing and exploring intermolecular interactions in molecular crystals
JJ McKinnon et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2004)
Atomic charges are measurable quantum expectation values: A rebuttal of criticisms of QTAIM charges
RFW Bader et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Hirshfeld surfaces as approximations to interatomic surfaces
AM Pendás et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Variational principles for describing chemical reactions: Condensed reactivity indices
PW Ayers et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Atoms in molecules, an axiomatic approach. I. Maximum transferability
PW Ayers
JOURNAL OF CHEMICAL PHYSICS (2000)
Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory
WT Yang et al.
PHYSICAL REVIEW LETTERS (2000)