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Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often ...
In this paper we present the Open Software Services for Classrooms and Research (OSSCAR) platform. OSSCAR provides an open collaborative environment to develop and access educational resources in the form of web applications, for which various deployment m ...
We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...
