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A fast charge-dependent atom-pairwise dispersion correction for DFTB3

Related publications (28)

Multi-objective optimization and exergoeconomic analysis of a continuous solar-driven system with PCM for power, cooling and freshwater production

In this article, three different modes of a novel integrated system would be evaluated by the application of high temperature Thermal Energy Storage (TES) to produce electricity, cooling, and freshwater. Freshwater is produced using the reverse osmosis (RO ...

Elsevier2020

Salt enhances the thermostability of enteroviruses by stabilizing capsid protein interfaces

Tamar Kohn, Matteo Dal Peraro, Simon Meister, Alessio Prunotto

Enteroviruses are common agents of infectious disease that are spread by the fecal-oral route. They are readily inactivated by mild heat, which causes the viral capsid to disintegrate or undergo conformational change. While beneficial for the thermal treat ...

American Society for Microbiology2020

Industrial flexibility as demand-side response for electrical grid stability

François Maréchal, Alessio Santecchia, Ivan Daniel Kantor

Electricity markets are currently experiencing a period of rapid change. The intermittent nature of renewable energy is disrupting the conventional methods used in operational planning of the electrical grid, causing a shift from a day-ahead forecast polic ...

ECOS 2020 Local Organizing Committee2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

Combined exergy analysis, energy integration and optimization of syngas and ammonia production plants: A cogeneration and syngas purification perspective

François Maréchal, Shivom Sharma, Daniel Alexander Florez Orrego

Modern ammonia production plants are equipped with efficient energy integration networks able to recover an important fraction of the waste heat exergy available throughout the chemical system. However, in order to drive the endothermic reforming reactions ...

ELSEVIER SCI LTD2020

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Modelling long-range interactions in multiscale simulations of ferromagnetic materials

Doghonay Arjmand

Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic approach handles th ...

SPRINGER2020

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Anne-Clémence Corminboeuf, Michele Ceriotti, Veronika Juraskova, Kevin Rossi

We present a generally applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in an explicit solvent using H2O2 and CH3SO3H in phenol as an example. To address the challenges ...

AMER CHEMICAL SOC2020