DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules
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Summary
DAMQT 2.0 is a new version of the DAMQT package for the analysis of electron density in molecules and the fast computation of the density, density deformations, electrostatic potential and field, and Hellmann–Feynman forces.
- Type
- article
- Published
- 2015-07-01
- Cited by
- 15
- References
- 31
- OpenAlex
- https://openalex.org/W1980509904
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:40665272
Keywords
Feynman diagram, Computer science, Byte, Identifier, Computation
References
- An all‐electron numerical method for solving the local density functional for polyatomic molecules
- Chemical Notions from the Electron Density.
- Numerical solution of Poisson’s equation in polyatomic molecules
- Multipole moments from the partition–expansion method
- On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules
- DAMQT: A package for the analysis of electron density in molecules
- Deformed atoms in molecules: analytical representation of atomic densities for Gaussian type orbitals
- Extracting atoms from molecular electron densities via integral equations.
- Rapid topography mapping of scalar fields: large molecular clusters.
- Analysis of the molecular density
- The Carbon−Lithium Electron Pair Bond in (CH3Li)n (n = 1, 2, 4)
- On the mapping of electrostatic properties from bragg diffraction data
- Convergence of the multipole expansion for electrostatic potentials of finite topological atoms
- Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid
- Testing aspherical atom refinements on small-molecule data sets
- Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride
- Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
- Electron density deformations provide new insights into the spectral shift of rhodopsins
- The Chebyshev polynomials
- Bonded-atom fragments for describing molecular charge densities
Cited by
- Modeling EPR parameters of nitrogen containing conjugated radical cations
- DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules
- Molecular Electrostatic Potential-Based Atoms in Molecules: Shielding Effects and Reactivity Patterns
- Topology of molecular electron density and electrostatic potential with DAMQT
- The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids
- Electronic Rearrangement in Molecular Plasmons: An Electron Density and Electrostatic Potential-Based Study.
- Molecular modeling and physicochemical properties of 1-alkyl-3-methylimidazolium-FeX4 and -Fe2X7 (X = Cl and Br) magnetic ionic liquids
- Rationalizing the stability and interactions of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-hydroxy-3,5-dinitrobenzoate salt
- Electrostatic Topographical Viewpoint of π-Conjugation and Aromaticity of Hydrocarbons.
- Antiaromaticity-Aromaticity Interplay in Fused Benzenoid Systems Using Molecular Electrostatic Potential Topology.
- DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems
- Probing the Directionality of S···O/N Chalcogen Bond and Its Interplay with Weak C-H···O/N/S Hydrogen Bond Using Molecular Electrostatic Potential.
- Electrostatic Potential for Exploring Electron Delocalization in Infinitenes, Circulenes, and Nanobelts.
- Topology of electrostatic potential and electron density reveals a covalent to non-covalent carbon-carbon bond continuum.
- An Insight into the Molecular Electronic Structure of Graphene Oxides and Their Interactions with Molecules of Different Polarities Using Quantum Chemical and COSMO-RS Calculations
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