Section Editors

Section Board for 'Computational Chemistry' (23)

Please see the section webpage for more information on this section.

Prof. Dr. Karlheinz Schwarz
E-Mail Website
Section Editor-in-Chief
Theoretical Chemistry Group, Materials Chemistry, TU Wien, A-1060 Vienna, Austria
Tel. +43 1 58801 165301; Fax: +43 1 58801 165982
Interests: density functional theory (DFT); electronic structure of solids and surfaces; chemical bonding, spectra; high performance computing; Wien2k code
Special Issues and Collections in MDPI journals:
Dr. Torbjörn Björkman
E-Mail Website
Faculty of Natural Sciences and Technology, Abo Akademi University, Porthansgatan 3, FIN-20500, Turku, Finland
Interests: condensed matter physics; electronic structure theory; density functional theory; magnetism; 2D materials; high throughput calculations
Dr. Eduardo López-Viñas
University Francisco de Vitoria (UFV), Madrid, Spain
Interests: computational chemistry; high performance computing; data science; computational biology; bioinformatics; cheminformatics
Prof. Dr. Seung Geol Lee​
E-Mail Website
Department of Organic Material Science & Engineering, Pusan National University, Busan, Korea
Tel. 82-51-510-2412
Interests: molecular simulations; molecular dynamics; density functional theory; meso-scale simulations; machine-learning
Prof. Dr. Paul Popelier
E-Mail Website
1. Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester M1 7DN, UK
2. School of Chemistry, The University of Manchester, Manchester, M13 9PL, UK
Interests: quantum chemical topology; force field design; peptides; liquid water; bio-isosterism; quantitative structure-activity relationships; allostery; electrostatics; polarisation
Prof. Dr. Martin Korth
E-Mail Website
Molecular Projects UG (haftungsbeschraenkt), Mendelstr. 11, 48149 Muenster, Germany
Interests: quantum chemistry; computational chemistry; computational biochemistry; computational electrochemistry; biomolecular interactions; electrochemical energy storage; molecular materials; virtual screening; multi-scale modelling
Prof. Dr. Markus Kraft
E-Mail Website
Department of Chemical Engineering and Biotechnology, University of Cambridge, Cambridge, CB2 3RA, UK
Interests: numerical methods; CFD; stochastic particle methods; population balances; combustion; nanoparticles; statistics; global optimization
Prof. Dr. Jesus M. Ugalde
E-Mail Website
Kimika Fakultatea, Euskal Herriko Unibertsitatea, PK 1072, 20080, Donostia, Euskadi, Spain
Tel. +34-943-018190; Fax: +34-943-015270
Interests: quantum molecular electronic structure methods; elementary gas-phase reactivity of transition metal elements; (auto)assembling of nanoclusters; computational modeling of biochemical processes
Prof. Dr. Graeme Murch
Center for Mass and Thermal Transport in Engineering Materials, School of Engineering, The University of Newcastle, NSW 2308, Australia
Interests: all aspects of computational modelling of mass and thermal transport (diffusion) in materials, Monte Carlo methods, molecular dynamics, ab initio
Dr. Fabio Della Sala
E-Mail Website
Consiglio Nazionale delle Ricerche (CNR) & Italian Institute of Technology (IIT), Via Barsanti, Arnesano 73010, Italy
Tel. +39-0832-1816-221
Interests: density functional theory; quantum chemistry; nanoscience; plasmonics; condensed-matter theory
Dr. Eduardo Fabiano
E-Mail Website
Institute of Microelectronics and Microsystems - CNR & Italian Institute of Technology (IIT), Arnesano, Italy
Interests: density functional theory; quantum chemistry; nanoscience
Prof. Dr. Dennis Salahub
E-Mail Website
Department of Chemistry, CMS - Centre for Molecular Simulation, and IQST - Institute for Quantum Science and Technology, University of Calgary, Calgary, Alberta T2N 1N4, Canada
Interests: multiscale modeling; chemical reactions in complex environments; quantum chemistry; density functional theory; QM/MM; molecular dynamics; enzymatic catalysis; electron transfer; nano catalysis
Dr. Constantinos Theodoropoulos
E-Mail Website
School of Chemical Engineering and Analytical Science, University of Manchester, Manchester, M13 9PL, UK
Fax: +44 161 236 7439
Interests: multi-scale modelling and design of complex chemical and biochemical systems and processes, such as microreactor and fuel cell systems; model-reduction based computational methods for the optimisation and control of large- and multi-scale systems; experimental and computational studies for the construction of sustainable biorefineries co-producing fuels and chemicals
Dr. Brendan Howlin
E-Mail Website
Department of Chemistry, FEPS, University of Surrey, Surrey GU2 7XH, UK
Interests: polymer modelling; QSPR; molecular dynamics; molecular mechanics; composites; structural resins; benzoxazines; simulation of charring of polymers; reactive molecular dynamics; molecular orbitals; DFT
Special Issues and Collections in MDPI journals:
Prof. Dr. António J. C. Varandas
E-Mail Website
Departamento de Quimica, Universidade de Coimbra, 3004-535 Coimbra, Portugal
Tel. +351 239 835867; Fax: +351 239 835867/827703
Interests: potential energy surfaces; electronic structure calculations; intermolecular forces; chemical dynamics; non-adiabatic effects; chemistry of atmospheric ozone
Prof. Dr. Angela K. Wilson
E-Mail Website
John A. Hannah Distinguished Professor, Department of Chemistry, Michigan State University, 578 S. Shaw Lane, East Lansing, MI 48824-1322, USA
Interests: quantum chemistry; theoretical chemistry; computational chemistry; physical chemistry
Prof. Dr. Gabriel Merino
E-Mail Website
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Mexico
Interests: computational chemistry; prediction of new molecular entities; electron delocalization; chemical bond; genetic algorithms
Dr. Mar Ríos-Gutiérrez
E-Mail Website
1. Department of Organic Chemistry, University of Valencia (UV), Burjassot, Valencia, Spain
2. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON, Canada
Interests: Molecular Electron Density Theory (MEDT); physical-organic chemistry; chemical concepts and reactivity; molecular mechanisms; reaction selectivities; pseudocyclic reactions; chemical bond and chemical structure; conceptual DFT; Quantum Topology of electron distribution functions such as electron density and electron localization function (ELF)
Prof. Dr. Ravi Pandey
E-Mail Website
Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, MI 49931, USA
Interests: materials theory; multiscale modeling; low dimensional materials; electronic structure theory
Dr. Simone Brogi
E-Mail Website
Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126, Pisa, Italy
Interests: computer-aided drug discovery and design; machine learning; modeling and simulation; computational biology; bioinformatics; molecular simulation; computational pharmacology and toxicology
Special Issues and Collections in MDPI journals:
Prof. Dr. Claudio Amovilli
E-Mail Website
Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Giuseppe Moruzzi 13, 56124 Pisa, Italy
Interests: density functional theory (DFT); electronic structure of molecules including Quantum Monte Carlo, quantum chemistry, ab-initio calculations
Dr. Giuseppe Zollo
E-Mail Website
Dipartimento di Scienze di Base e Applicate per l'Ingegneria, Sapienza University of Rome, via A. Scarpa 14-16, 00161 Rome, Italy
Interests: density functional theory; atomistic modelling; electronic properties of semiconductors, surfaces, nanostructures
Dr. Alexander S. Novikov
E-Mail Website
Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia
Interests: quantum chemistry, computational chemistry, computer modeling, noncovalent interactions, reaction mechanisms
Special Issues and Collections in MDPI journals:
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