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.
Pr. Patrizia Calaminici
pcalamin [-at-] cinvestav.mx
Dr. Sailaja Krishnamurty
k.sailaja [-at-] ncl.res.in
Dr. Tzonka Mineva
tzonka.mineva [-at-] enscm.fr
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.