Q-Grid: A New Method to Calculate Lattice and Interaction Energies for Molecular Crystals From Electron Densities

Acta Crystallographica Section A: Foundations and Advances - United States
doi 10.1107/s2053273316094821
Full Text
Abstract

Available in full text

Date
Authors
Publisher

International Union of Crystallography (IUCr)

Related search

Intermolecular Interaction Energies in Molecular Crystals of 4-Formylcoumarin Derivatives

Chemical Science Transactions
2015English

The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part III: The Lattice Energy of Borazine (B3N3H6) and Its Packing in the Solid State*

Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Theoretical ChemistryMathematical PhysicsPhysicsAstronomyPhysical
2004English

How to Calculate Shortest Vectors in a Lattice

Mathematics of Computation
Computational MathematicsApplied MathematicsNumber TheoryAlgebra
1975English

Intermolecular Interactions in Ionic Crystals of Nucleobase Chlorides—Combining Topological Analysis of Electron Densities With Energies of Electrostatic Interactions

Crystals
Materials ScienceInorganic ChemistryChemical EngineeringCondensed Matter Physics
2019English

A New Method to Determine Optimum Temperature and Activation Energies for Enzymatic Reactions

Bioprocess and Biosystems Engineering
MedicineBioengineeringBiotechnology
2016English

An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

Journal of Physical Chemistry Letters
Materials ScienceNanotechnologyPhysicalTheoretical ChemistryNanoscience
2012English

Accurateab Initiocalculation of the Cohesive Energies of Molecular Crystals

Acta Crystallographica Section A Foundations of Crystallography
2010English

Electron Densities and the VSEPR Model of Molecular Geometry

Canadian Journal of Chemistry
Organic ChemistryCatalysisChemistry
1992English

Correction to “Electron Propagator Theory Approach to the Electron Binding Energies of a Prototypical Photo-Switch Molecular System: Azobenzene”

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2019English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy