4.4 Article

Extending Hirshfeld-I to bulk and periodic materials

Related references

Note: Only part of the references are listed.
Article Nanoscience & Nanotechnology

Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations

Joshua Schrier

ACS APPLIED MATERIALS & INTERFACES (2011)

Article Chemistry, Multidisciplinary

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)

Article Chemistry, Multidisciplinary

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)

Article Chemistry, Multidisciplinary

Electron Localization and Delocalization Indices for Solids

Alexey I. Baranov et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Inorganic & Nuclear

[R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10]; new polar templated vanadium tellurite enantiomers

Ethan C. Glor et al.

JOURNAL OF SOLID STATE CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Graphene Actuators: Quantum-Mechanical and Electrostatic Double-Layer Effects

Geoffrey W. Rogers et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Physical

Generalized electron number distribution functions: real space versus orbital space descriptions

E. Francisco et al.

THEORETICAL CHEMISTRY ACCOUNTS (2011)

Article Chemistry, Physical

Electron number distribution functions with iterative Hirshfeld atoms

E. Francisco et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2011)

Article Chemistry, Physical

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)

Article Chemistry, Physical

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)

Article Materials Science, Multidisciplinary

First-principles investigation of graphene fluoride and graphane

O. Leenaerts et al.

PHYSICAL REVIEW B (2010)

Review Computer Science, Interdisciplinary Applications

ABINIT: First-principles approach to material and nanosystem properties

X. Gonze et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Chemistry, Multidisciplinary

Hirshfeld surface analysis

Mark A. Spackman et al.

CRYSTENGCOMM (2009)

Article Chemistry, Physical

Atomic charge densities generated using an iterative stockholder procedure

Timothy C. Lillestolen et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

Sofie Van Damme et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Materials Science, Multidisciplinary

Water on graphene: Hydrophobicity and dipole moment using density functional theory

O. Leenaerts et al.

PHYSICAL REVIEW B (2009)

Article Physics, Applied

Paramagnetic adsorbates on graphene: A charge transfer analysis

O. Leenaerts et al.

APPLIED PHYSICS LETTERS (2008)

Article Chemistry, Multidisciplinary

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

Timothy C. Lillestolen et al.

CHEMICAL COMMUNICATIONS (2008)

Software Review Chemistry, Multidisciplinary

VESTA:: a three-dimensional visualization system for electronic and structural analysis

Koichi Momma et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)

Article Chemistry, Physical

Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria

C. W. M. Castleton et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Comparison of direct and flow integration based charge density population analyses

E. Francisco et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Uniqueness and basis set dependence of iterative Hirshfeld charges

Patrick Bultinck et al.

CHEMICAL PHYSICS LETTERS (2007)

Article Chemistry, Physical

Critical analysis and extension of the Hirshfeld atoms in molecules

Patrick Bultinck et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional

P. Jeffrey Hay et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Review Chemistry, Physical

An experimentalist's reply to What is an atom in a molecule?

Cherif F. Matta et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

What is an atom in a molecule?

RG Parr et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Review Chemistry, Multidisciplinary

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)

Article Chemistry, Physical

Atomic charges are measurable quantum expectation values: A rebuttal of criticisms of QTAIM charges

RFW Bader et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Hirshfeld surfaces as approximations to interatomic surfaces

AM Pendás et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Variational principles for describing chemical reactions: Condensed reactivity indices

PW Ayers et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Atoms in molecules, an axiomatic approach. I. Maximum transferability

PW Ayers

JOURNAL OF CHEMICAL PHYSICS (2000)