Filtros de búsqueda

Lista de obras de

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

scientific article published on 02 July 2018

Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case

artículo científico publicado en 2021

Comment on “Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds” [J. Chem. Phys. 132, 164101 (2010)] ⬇️

artículo científico publicado el 14 de julio de 2011

Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory

scientific article published on 16 October 2018

Extension of frozen-density embedding theory for non-variational embedded wavefunctions

artículo científico publicado en 2019

Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments ⬇️

artículo científico publicado el 4 de agosto de 2011

Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?

artículo científico publicado en 2022

OpenMolcas: From Source Code to Insight

artículo científico publicado en 2019

Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2

scientific article published on 15 May 2019

Quantifying Fluctuations of Average Solvent Environments for Embedding Calculations

artículo científico publicado en 2022

Self-consistency in frozen-density embedding theory based calculations ⬇️

artículo científico publicado el 28 de agosto de 2011

The Challenge of Accurate Computation of Two-Photon Absorption Properties of Organic Chromophores in the Condensed Phase

scientific article published on 04 May 2021

Dominio Público Uruguay está sostenido por:

Acerca de Dominio Público Uruguay

Ayuda