(Q57905445)

Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory.

21 January 2018

1 reference

Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: an interplay between electrostatic and electron density overlap effects

21 January 2018

1 reference

The merits of the frozen-density embedding scheme to model solvatochromic shifts

21 January 2018

1 reference

Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes.

21 January 2018

1 reference

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding.

21 January 2018

1 reference

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding.

21 January 2018

1 reference

Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases

21 January 2018

1 reference

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

21 January 2018

1 reference

Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.

21 January 2018

1 reference

The Quantum Theory of Atoms in Molecules

21 January 2018

1 reference

The Electronic Structure of the Tris(ethylene) Complexes [M(C2H4)3] (M=Ni, Pd, and Pt): A Combined Experimental and Theoretical Study

21 January 2018

1 reference

Agostic Interactions in d0 Metal Alkyl Complexes

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

1 reference

The calculation of atomic fields

21 January 2018

1 reference

Zur Theorie der Kernmassen

21 January 2018

1 reference

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

21 January 2018

1 reference

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

21 January 2018

1 reference

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

21 January 2018

1 reference

Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit

21 January 2018

1 reference