Section Editors

Section Board for 'Computational Chemistry' (24)

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

Prof. Dr. Karlheinz Schwarz
Section Editor-in-Chief
Theoretical Chemistry Group, Materials Chemistry, TU Wien, A-1060 Vienna, Austria
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
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
Biosciences Research Institute, School of Experimental Sciences, Universidad Francisco de Vitoria, Madrid 28223, Spain
Interests: computational chemistry; high performance computing; data science; computational biology; bioinformatics; cheminformatics
Prof. Dr. Seung Geol Lee
Department of Organic Material Science and Engineering, Pusan National University, Busan 46241, Korea
Interests: Battery/Super Capacitor/Fuel-cell; CCS (Carbon dioxide Capture & Sequestration); Super Absorbent Polymer; Hybrid Interface Design for Composites
Special Issues and Collections in MDPI journals
Prof. Dr. Andreas M. Köster
Departamento de Química, Centro de Investigación y de Estudios Avanzados, Av. Instituto Politécnico Nacional 2508, Col. San Pedro Zacatenco, D.F., C.P. 07360, Mexico
Interests: density functional theory (DFT); Born–Oppenheimer molecular dynamics (BOMD); linear combination of Gaussian-type orbitals (LCGTO); quantum mechanics/molecular mechanics (QM/MM); density fitting
Prof. Dr. Paul Popelier
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
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
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
Kimika Fakultatea, Euskal Herriko Unibertsitatea, PK 1072, 20080, Donostia, Euskadi, Spain
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
Consiglio Nazionale delle Ricerche (CNR) & Italian Institute of Technology (IIT), Via Barsanti, 73010 Arnesano (Lecce), Italy
Interests: density functional theory; quantum chemistry; nanoscience; plasmonics; condensed-matter theory
Dr. Eduardo Fabiano
Institute of Microelectronics and Microsystems - CNR & Italian Institute of Technology (IIT), Via Barsanti, 73010 Arnesano (Lecce), Italy
Interests: density functional theory; quantum chemistry; nanoscience
Prof. Dr. Dennis Salahub
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
School of Chemical Engineering and Analytical Science, University of Manchester, Manchester, M13 9PL, UK
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
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
Departamento de Quimica, Universidade de Coimbra, 3004-535 Coimbra, Portugal
Interests: potential energy surfaces; electronic structure calculations; intermolecular forces; chemical dynamics; non-adiabatic effects; chemistry of atmospheric ozone
Prof. Dr. Angela K. Wilson
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
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Km 6 Antigua Carretera a Progreso, Apdo. Postal 73, Cordemex, 97310 Mérida, Yuc., Mexico
Interests: computational chemistry; prediction of new molecular entities; electron delocalization; chemical bond; genetic algorithms
Dr. Mar Ríos-Gutiérrez
Department of Organic Chemistry, University of Valencia (UV), Burjassot, 46100 Valencia, Spain
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)
Special Issues and Collections in MDPI journals
Prof. Dr. Ravi Pandey
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
Website1 Website2
Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy
Interests: in silico pharmacology; computational toxicology; computer-aided drug design; modeling and simulation
Special Issues and Collections in MDPI journals
Prof. Dr. Claudio Amovilli
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
Special Issues and Collections in MDPI journals
Dr. Giuseppe Zollo
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
Institute of Chemistry, Saint Petersburg State University, St. Petersburg 198504, Russia
Interests: quantum chemistry, computational chemistry, computer modeling, noncovalent interactions, reaction mechanisms
Special Issues and Collections in MDPI journals
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