To commemorate two decades of international cooperation on the development and applications of the deMon family codes (deMon2k and deMonNano) a Topical Collection published in Theoretical Chemistry Accounts (TCA) is under preparation.
The guest editors are Prof. Patrizia Calaminici, Dr. Sailaja Krishnamurty and Dr.Tzonka Mineva.
Prof. Patrizia Calaminici, Chemistry Department at CINVESTAV, Mexico.
Expertise: Temperature dependent properties of finite systems, Ab-initio Born-Oppenheimer molecular dynamic (BOMD) simulations, Theoretical design of nanocatalysts, Metals and transition metal clusters, Endohedral and large fullerenes, Biological systems.
Dr. Sailaja Krishnamurty, Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune, India.
Expertise: computational design of materials towards applications in renewable energy and sustainable environment using quantum chemical methods, hybrid methods such as (QM/MM) simulations and Ab Initio Molecular Dynamics (AIMD).
Dr Tzonka Mineva, Institut Charles Gerhardt Montpellier, France
Expertise: DFT, theory development, dynamics of surfactant / inorganic and bioorganic/inorganic interfaces in liquid and solid environments, applications to functionalised porous and complex oxide solids in relation to their reactivity in heterogenoues catalysis, and in novel energy devices.