Publication

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Related publications (44)

Comparing molecules and solids across structural and alchemical space

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is cr ...

Royal Society of Chemistry2016

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

Iurii Timrov

We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit solva ...

Amer Chemical Soc2016

Towards a Composite Benchmark Method for the Aqueous Solvation Free Energies of Organic Compounds

Daniel David Sadowsky

Water is ubiquitous in the biosphere, and the difficulty of rigorously treating the effects of aqueous solvation currently limits the widespread use of computational methods in many areas of environmental chemistry. We propose an approach to benchmark calc ...

2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

Electrostatics of solvated systems in periodic boundary conditions

Nicola Marzari, Oliviero Andreussi

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, the ...

Amer Physical Soc2014

Static Dielectric Permittivity of Ice from First Principles

Nicola Marzari, Nicéphore Arthur François Bonnet

The static permittivity of ice is computed from first principles as a function of the electric field, together with the generalized Kirkwood factor. The molecular dipole in ice is unambiguously obtained by an original method combining a slab approach and B ...

Amer Physical Soc2014

Effect of silane coupling agent on the morphology, structure, and properties of poly(vinylidene fluoride-trifluoroethylene)/BaTiO3 composites

Véronique Michaud, Yves Leterrier, Dragan Damjanovic, Sara Dalle Vacche

Micron- and submicron-sized barium titanate (BaTiO3) particles, untreated and surface modified with aminopropyl triethoxy silane, were incorporated in poly(vinylidene fluoride-trifluoroethylene) to fabricate composites with up to 60 vol% of ceramic phase. ...

Springer Verlag2014

Self-consistent continuum solvation (SCCS): The case of charged systems

Nicola Marzari, Oliviero Andreussi

The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great chall ...

Amer Inst Physics2013

Revised self-consistent continuum solvation in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

2012

Dielectric and Piezoelectric Properties of K(Ta0.51Nb0.49)O3 Single Crystal

Nava Setter, Petr Bednyakov, Daniel Rytz

Dielectric and piezoelectric properties of K(Ta0.51Nb0.49)O3 [KTN] single crystals along [100], [001] and [011] pseudo-cubic crystallographic orientations are reported and discussed. Temperature dependencies of dielectric permittivity in tetragonal phase o ...

Taylor & Francis2012

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