Add to ORKGThe computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom-projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond-weighted distribution function (BWDF). The software is offered free-of-charge for non-commercial research
Density Functional Theory (DFT) which is based on quantum mechanics theory has been broadly used to ...
A combined strategy that unifies our interacting quantum atoms approach (IQA), a chemically intuitiv...
Molecular compounds, organic and inorganic, crystallize in diverse and complex structures. They cont...
We present an update on recently developed methodology and functionality in the computer program Loc...
Abstract An in-depth insight into the chemistry and nature of the individual chemical bonds is essen...
Quantum mechanics became a foundation for incessant development of versatile computational methods f...
Quantum-chemical computations of solids benefit enormously from numerically efficient plane-wave (PW...
In the study of materials and macromolecules by first-principle methods, the bond order is a useful ...
The following additions and bug fixes have been made: Fix error message when LobsterPy is used in c...
Modern solid state chemistry is inconceivable without theoretical treatment of solids thanks to the ...
Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, i...
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calc...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...
Density functional theory (DFT) has been used in many fields of the physical sciences, but none so s...
International audienceThe quantum theory atoms in molecules (QTAIM) method has been used in this pap...
Density Functional Theory (DFT) which is based on quantum mechanics theory has been broadly used to ...
A combined strategy that unifies our interacting quantum atoms approach (IQA), a chemically intuitiv...
Molecular compounds, organic and inorganic, crystallize in diverse and complex structures. They cont...
We present an update on recently developed methodology and functionality in the computer program Loc...
Abstract An in-depth insight into the chemistry and nature of the individual chemical bonds is essen...
Quantum mechanics became a foundation for incessant development of versatile computational methods f...
Quantum-chemical computations of solids benefit enormously from numerically efficient plane-wave (PW...
In the study of materials and macromolecules by first-principle methods, the bond order is a useful ...
The following additions and bug fixes have been made: Fix error message when LobsterPy is used in c...
Modern solid state chemistry is inconceivable without theoretical treatment of solids thanks to the ...
Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, i...
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calc...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...
Density functional theory (DFT) has been used in many fields of the physical sciences, but none so s...
International audienceThe quantum theory atoms in molecules (QTAIM) method has been used in this pap...
Density Functional Theory (DFT) which is based on quantum mechanics theory has been broadly used to ...
A combined strategy that unifies our interacting quantum atoms approach (IQA), a chemically intuitiv...
Molecular compounds, organic and inorganic, crystallize in diverse and complex structures. They cont...