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Concept

Spartan (chemistry software)

Related publications (31)

Variational minimization of orbital-density-dependent functionals

Nicola Marzari, Giovanni Borghi

Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...

Amer Physical Soc2015

Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy

We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model, and represents an extension of our previously developed pol ...

Amer Chemical Soc2015

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Urs von Gunten, Jeremy Samuel Arey, Minju Lee, Saskia Gisela Zimmermann-Steffens

Second-order rate constants (k(O3)) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for k(O3) were dev ...

Amer Chemical Soc2015

Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution

Iurii Timrov

The simulation of the color optical properties of molecular dyes in liquid solution requires the calculation of time evolution of the solute absorption spectra fluctuating in the solvent at finite temperature. Time-averaged spectra can be directly evaluate ...

Amer Chemical Soc2015

Evaluation and analysis of vibrationally resolved electronic spectra with ab initio semiclassical dynamics

Marius Wehrle

Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...

EPFL2015

A new method for the comparison of H-1 NMR predictors based on tree-similarity of spectra

Luc Patiny, Julien Wist

A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. ...

Biomed Central Ltd2014

Ab initio self-consistent total-energy calculations within the EXX/RPA formalism

Nicola Colonna, Ngoc Linh Nguyen

Calculations of exact-exchange (EXX) and random phase approximation (RPA)-correlation energies within the formally exact adiabatic connection fluctuation-dissipation theorem formalism have recently been carried out for a number of isolated and condensed sy ...

Amer Physical Soc2014

Koopmans-compliant functionals and their performance against reference molecular data

Nicola Marzari, Giovanni Borghi

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, ...

Amer Physical Soc2014

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Nicola Marzari, Matteo Cococcioni

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

Amer Physical Soc2014

Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)(3)(bpy)] Interpreted by DFT and TD-DFT Calculations

Amal El Nahhas, Renske Marjan van der Veen

X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...

American Chemical Society2013

Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Manuel Dömer

In this work we assess the performance of different dispersion-corrected DFT approaches (M06, M06-2X, DFT-D3 and DCACP) in reproducing high-level wave function based benchmark calculations on the weakly bound halogen dimers (X2)2 and X2-Ar (for X=F,Cl,Br,I ...

Amer Chemical Soc2013