The frozen-density embedding (FDE) scheme [Wesolowski and Warshel, J. Phys. Chem. 97, 8050 (1993)] relies on the use of approximations for the kinetic-energy component
We present a novel multilayer polarizable embedding approach in which the system is divided into thr...
In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functio...
Ground-state properties of a linear hydrogen-bonded FH...NCH complex are studied by means of the ``f...
Frozen density embedding (FDE) has become a popular subsystem density functional theory (DFT) method...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
This dissertation concerns numerical simulations of electronic properties (ESR and UV/Vis absorption...
We present an extension of the frozen-density embedding (FDE) scheme within density-functional theor...
The bi-functional for the non-electrostatic part of the exact embedding potential of frozen-density ...
Multiscale methods allow to model the effect of a specific environment on a system of interest. Amo...
Due to the unfavorable scaling of quantum chemical methods one usually has to compromise between acc...
Frozen density embedding (FDE) represents an embedding scheme in which environmental effects are inc...
Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of ext...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
We employed an explicit expression for the dispersion (D) energy in conjunction with Kohn-Sham (KS) ...
In methods based on frozen-density embedding theory or subsystem formulation of density functional t...
We present a novel multilayer polarizable embedding approach in which the system is divided into thr...
In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functio...
Ground-state properties of a linear hydrogen-bonded FH...NCH complex are studied by means of the ``f...
Frozen density embedding (FDE) has become a popular subsystem density functional theory (DFT) method...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
This dissertation concerns numerical simulations of electronic properties (ESR and UV/Vis absorption...
We present an extension of the frozen-density embedding (FDE) scheme within density-functional theor...
The bi-functional for the non-electrostatic part of the exact embedding potential of frozen-density ...
Multiscale methods allow to model the effect of a specific environment on a system of interest. Amo...
Due to the unfavorable scaling of quantum chemical methods one usually has to compromise between acc...
Frozen density embedding (FDE) represents an embedding scheme in which environmental effects are inc...
Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of ext...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
We employed an explicit expression for the dispersion (D) energy in conjunction with Kohn-Sham (KS) ...
In methods based on frozen-density embedding theory or subsystem formulation of density functional t...
We present a novel multilayer polarizable embedding approach in which the system is divided into thr...
In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functio...
Ground-state properties of a linear hydrogen-bonded FH...NCH complex are studied by means of the ``f...