Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties

A polarizable continuum model for molecules at spherical diffuse interfaces

(2016) Roberto Di Remigio et al.   JOURNAL OF CHEMICAL PHYSICS

Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients

(2016) Johannes Heuser et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies

(2016) Albrecht Goez et al.   MOLECULAR PHYSICS

Analytical gradients for excitation energies from frozen-density embedding

(2016) Arseny Kovyrshin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution

(2016) Sebastian Höfener et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

(2015) A. Klamt et al.   Journal of Chemical Theory and Computation

A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods

(2015) Albrecht Goez et al.   Journal of Chemical Theory and Computation

Solvatochromic shifts of Br2and I2in water cages of type 512, 51262, 51263, and 51264

(2015) Nils Middendorf et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Coupled-Cluster Studies of Extensive Green Fluorescent Protein Models Using the Reduced Virtual Space Approach

(2015) Robert Send et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of Multiscale Models for Complex Chemical Systems: From H+H2to Biomolecules (Nobel Lecture)

(2014) Martin Karplus   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)

(2014) Arieh Warshel   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

(2014) Csaba Daday et al.   CHEMPHYSCHEM

Coupled-cluster frozen-density embedding using resolution of the identity methods

(2014) Sebastian Höfener   JOURNAL OF COMPUTATIONAL CHEMISTRY

Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models

(2014) Anne-Marie Kelterer et al.   JOURNAL OF MOLECULAR MODELING

Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)

(2014) Roberto Di Remigio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectral Tuning of Rhodopsin and Visual Cone Pigments

(2014) Xiuwen Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

(2013) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

6-Methoxy-2-oxo-1,2-dihydroquinoline-3,4-dicarbonitriles, A Red Compound Class with Solvent and pH Independent Green Fluorescence Maxima

(2013) G. C. Enoua et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

Electrostatic spectral tuning mechanism of the green fluorescent protein

(2013) Ville R. I. Kaila et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding

(2012) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems

(2011) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches

(2011) Claudia Filippi et al.   Journal of Chemical Theory and Computation

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio investigation of the methylation and hydration effects on the electronic spectra of uracil and thymine

(2010) Mihajlo Etinski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

(2009) Jógvan Magnus Olsen et al.   Journal of Chemical Theory and Computation

Consistent van der Waals Radii for the Whole Main Group

(2009) Manjeera Mantina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density

(2009) Filippo Lipparini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A flexible implementation of frozen-density embedding for use in multilevel simulations

(2007) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY