Universal machine learning for the response of atomistic systems to external fields
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The performance of popular molecular mechanics (MM) force fields in treating problems that involve ion-channel interactions is explored. We have used quantum mechanical/molecular mechanical (QM/MM) calculations to compute the electrostatic potential inside ...
A new type of poleable dielectric elastomer is introduced herein. The elastomer contains polymer nanoparticles with frozen molecular dipoles, which can be oriented at elevated temperatures in an electric field via poling. The aim is to provide a soft mater ...
The presence of H2O in postcombustion gas streams is an important technical issue for deploying CO2-selective adsorbents. Because of its permanent dipole, H2O can interact strongly with materials where the selectivity for CO2 is a consequence of its quadru ...
We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen enviro ...
We present a robust method to obtain the displacement field of a dislocation core, which is one of the building blocks for the development of a direct multiscale method coupling an atomistic domain to a discrete dislocation dynamics engine in 3D (e.g. CADD ...
Based on the results of field-dependent dielectric and magnetic measurements, we observe several interesting behaviors and phase transitions in this geometrically frustrated spinel system CdCr2S4. (1) A glassy dipolar state occurs near T-C similar to 85 K, ...
A modelling technique is proposed for direct use of the discrete complex image method (DCIM) to derive closed-form expressions for electric field components encountered in the electric field integral equation (EFIE) representing a lossy half space problem. ...
Very few works exist to date on development of a consistent energy-based coupling of atomistic and continuum models of materials in more than one dimension. The difficulty in constructing such a coupling consists in defining a coupled energy whose minimize ...
We present a new generation of coarse-grained (CG) potentials that account for a simplified electrostatic description of soluble proteins. The treatment of permanent electrostatic dipoles of the backbone and polar side-chains allows to simulate proteins, p ...
Alginate gel formation on-chip is presented in the first part of this thesis. The technique allows immobilization, and release, of biological cells on-chip. Furthermore, via layer by layer deposition, a locally heterogeneous environment can be generated at ...
