LOBSTER: A tool to extract chemical bonding from plane-wave based DFT (Q28821860)

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5067632

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

16 March 2017

1 reference

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Projector augmented-wave method

7 April 2017

1 reference

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Disorder Control in Crystalline GeSb2Te4 Using High Pressure

7 April 2017

1 reference

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Modeling of switching mechanism in GeSbTe chalcogenide superlattices

3 June 2018

1 reference

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A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

3 June 2018

1 reference

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Phase-change materials for rewriteable data storage

3 June 2018

1 reference

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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

3 June 2018

1 reference

An Extended Hückel Theory. I. Hydrocarbons

21 January 2018

1 reference

Chains of trans-edge-sharing molybdenum octahedra: metal-metal bonding in extended systems

21 January 2018

1 reference

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

21 January 2018

1 reference

A New Approximation Method in the Problem of Many Electrons

21 January 2018

1 reference

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

21 January 2018

1 reference

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory.

21 January 2018

1 reference

Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54

21 January 2018

1 reference

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

21 January 2018

1 reference

From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

1 reference

First-principles computation of material properties: the ABINIT software project

21 January 2018

1 reference

ABINIT: First-principles approach to material and nanosystem properties

21 January 2018

1 reference

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

21 January 2018

1 reference

Origin of extraordinary stability of square-planar carbon atoms in surface carbides of cobalt and nickel

21 January 2018

1 reference

Li-Filled, B-Substituted Carbon Clathrates.

21 January 2018

1 reference

First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb

21 January 2018

1 reference

The Orbital Origins of Magnetism: From Atoms to Molecules to Ferromagnetic Alloys

21 January 2018

1 reference

Projection of plane-wave calculations into atomic orbitals

21 January 2018

1 reference

Analysis of atomic orbital basis sets from the projection of plane-wave results

21 January 2018

1 reference

Ab initiomolecular dynamics for liquid metals

21 January 2018

1 reference

12 December 2020

Two-dimensional ferromagnetism of 3d, 4d, and 5d transition metal monolayers on noble metal (001) substrates

1 reference

12 December 2020

Scaffolding, ladders, chains, and rare ferrimagnetism in intermetallic borides: electronic structure calculations and magnetic ordering

1 reference

12 December 2020

Covalency of hydrogen bonds in solids revisited

1 reference

12 December 2020

Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets

1 reference

12 December 2020

Bonding nature of local structural motifs in amorphous GeTe

1 reference

12 December 2020

Population analysis of plane-wave electronic structure calculations of bulk materials

1 reference

12 December 2020

Chemically tuning between ferromagnetism and antiferromagnetism by combining theory and synthesis in iron/manganese rhodium borides

1 reference

12 December 2020

Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

1 reference

12 December 2020

Rational synthetic tuning between itinerant antiferromagnetism and ferromagnetism in the complex boride series Sc2FeRu(5-n)RhnB2 (0<or=n<or=5)

1 reference

12 December 2020

The role of vacancies and local distortions in the design of new phase-change materials

1 reference

12 December 2020

β-CuN3: The Overlooked Ground-State Polymorph of Copper Azide with Heterographene-Like Layers

1 reference

12 December 2020

Identifiers

DOI

10.1002/JCC.24300

0 references

DBLP publication ID

journals/jcc/MaintzDTD16

1 reference

DBLP Dataset 2021-01-02