The DIRAC code for relativistic molecular calculations
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
Quantum embedding electronic structure methods
A Wasserman, M Pavanello - International Journal of Quantum Chemistry, 2020 - elibrary.ru
Quantum embedding electronic structure methods КОРЗИНА ПОИСК НАВИГАТОР
ЖУРНАЛЫ КНИГИ ПАТЕНТЫ ПОИСК АВТОРЫ ОРГАНИЗАЦИИ КЛЮЧЕВЫЕ СЛОВА …
ЖУРНАЛЫ КНИГИ ПАТЕНТЫ ПОИСК АВТОРЫ ОРГАНИЗАЦИИ КЛЮЧЕВЫЕ СЛОВА …
Frozen-density embedding for including environmental effects in the Dirac-Kohn–Sham theory: An implementation based on density fitting and prototyping techniques
Frozen density embedding (FDE) represents an embedding scheme in which environmental
effects are included from first-principles calculations by considering the surrounding system …
effects are included from first-principles calculations by considering the surrounding system …
[HTML][HTML] Interoperable workflows by exchanging grid-based data between quantum-chemical program packages
K Focke, M De Santis, M Wolter… - The Journal of …, 2024 - pubs.aip.org
Quantum-chemical subsystem and embedding methods require complex workflows that may
involve multiple quantum-chemical program packages. Moreover, such workflows require …
involve multiple quantum-chemical program packages. Moreover, such workflows require …
Theory and computation of nuclear shielding
T Kupka - 2020 - books.rsc.org
A review of the literature published from January to December 2019 on theoretical aspects
of nuclear magnetic shielding is presented. It covers both non-relativistic and relativistic …
of nuclear magnetic shielding is presented. It covers both non-relativistic and relativistic …
Environmental effects with frozen-density embedding in real-time time-dependent density functional theory using localized basis functions
Frozen-density embedding (FDE) represents a versatile embedding scheme to describe the
environmental effect on electron dynamics in molecular systems. The extension of the …
environmental effect on electron dynamics in molecular systems. The extension of the …
Density functional theory based embedding approaches for transition-metal complexes
M Bensberg, J Neugebauer - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
Transition metal species are commonly discussed by considering the metal atom embedded
in a ligand environment. This apparently makes them interesting targets for modern …
in a ligand environment. This apparently makes them interesting targets for modern …
Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two-vs four-component density …
Treating 195 Pt nuclear magnetic resonance parameters in solution remains a considerable
challenge from a quantum chemistry point of view, requiring a high level of theory that …
challenge from a quantum chemistry point of view, requiring a high level of theory that …
Relativistic frozen density embedding calculations of solvent effects on the nuclear magnetic resonance shielding constants of transition metal nuclei
M Olejniczak, A Antušek… - International Journal of …, 2021 - Wiley Online Library
Nuclear magnetic resonance shielding constants of transition metals in solvated complexes
are computed at the relativistic density functional theory (DFT) level. The solvent effects …
are computed at the relativistic density functional theory (DFT) level. The solvent effects …
Modeling environment effect on heavy-element compounds
Modeling the behavior of molecular complexes containing one or more heavy elements by
means of electronic structure calculations, in particular when attempting to understand their …
means of electronic structure calculations, in particular when attempting to understand their …