Editorial Board for section 'Computational Chemistry'
- Computational Biology Section
- Computational Chemistry Section
- Computational Engineering Section
- Computational Social Science Section
Please see the section webpage for more information on this section.
Please note that the order in which the Editors appear on this page is alphabetical, and follows the structure of the editorial board presented on the MDPI website under information for editors: editorial board responsibilities.
Members
Department 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; machine learning
* Section: Computational Chemistry
Interests: quantum chemical topology; force field design; peptides; liquid water; bio-isosterism; quantitative structure-activity relationships; allostery; electrostatics; machine learning
* Section: Computational Chemistry
Department of Organic Material Science and Engineering, Pusan National University, Busan 46241, Republic of Korea
Interests: battery/super capacitor/fuel-cell; CCS (carbon dioxide capture & sequestration); super absorbent polymer; hybrid interface design for composites
Special Issues, Collections and Topics in MDPI journals
Interests: battery/super capacitor/fuel-cell; CCS (carbon dioxide capture & sequestration); super absorbent polymer; hybrid interface design for composites
Special Issues, Collections and Topics in MDPI journals
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, Collections and Topics in MDPI journals
Interests: density functional theory (DFT); electronic structure of molecules including Quantum Monte Carlo, quantum chemistry, ab-initio calculations
Special Issues, Collections and Topics in MDPI journals
Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy
Interests: in silico pharmacology; computational toxicology; computer-aided drug design; modelling and simulation; infectious diseases
Special Issues, Collections and Topics in MDPI journals
Interests: in silico pharmacology; computational toxicology; computer-aided drug design; modelling and simulation; infectious diseases
Special Issues, Collections and Topics in MDPI journals
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
Interests: density functional theory; quantum chemistry; nanoscience; plasmonics; condensed-matter theory
Institute of Microelectronics and Microsystems - CNR & Italian Institute of Technology (IIT), Via Barsanti, 73010 Arnesano (Lecce), Italy
Interests: density functional theory; quantum chemistry; nanoscience
Interests: density functional theory; quantum chemistry; nanoscience
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, Collections and Topics in MDPI journals
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, Collections and Topics in MDPI journals
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
Interests: quantum chemistry; computational chemistry; computational biochemistry; computational electrochemistry; biomolecular interactions; electrochemical energy storage; molecular materials; virtual screening; multi-scale modelling
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
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
1. IUT 'A' - University of Lille, Lille, France
2. CRISTAL, CNRS, UMR, 9189 Lille, France
Interests: systems biology; static analysis; programming languages; formal methods
Special Issues, Collections and Topics in MDPI journals
2. CRISTAL, CNRS, UMR, 9189 Lille, France
Interests: systems biology; static analysis; programming languages; formal methods
Special Issues, Collections and Topics in MDPI journals
1. Department of Physics, Kermanshah Branch, Islamiic Azad University, Kermanshah, Iran
2. Department of Chemistry, Department of Physics and Astronomy, CMS – Center for Molecular Simulation, IQST – institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, AB T2N 1N4, Canada
Interests: density functional theory; computational materials science; functional materials; two dimensional materials; perovskites; water splitting
2. Department of Chemistry, Department of Physics and Astronomy, CMS – Center for Molecular Simulation, IQST – institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, AB T2N 1N4, Canada
Interests: density functional theory; computational materials science; functional materials; two dimensional materials; perovskites; water splitting
Institute of Chemistry, Saint Petersburg State University, Universitetskii pr., 26, Petergof, 198504 St. Petersburg, Russia
Interests: quantum and computational chemistry; inorganic and coordination chemistry; organometallic chemistry; organic chemistry; catalysis; non-covalent interactions; machine learning and artificial intelligence in chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: quantum and computational chemistry; inorganic and coordination chemistry; organometallic chemistry; organic chemistry; catalysis; non-covalent interactions; machine learning and artificial intelligence in chemistry
Special Issues, Collections and Topics in MDPI journals
Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, MI 49931, USA
Interests: materials theory; multiscale modeling; low dimensional materials; electronic structure theory
Special Issues, Collections and Topics in MDPI journals
Interests: materials theory; multiscale modeling; low dimensional materials; electronic structure theory
Special Issues, Collections and Topics in MDPI journals
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, Collections and Topics in MDPI journals
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, Collections and Topics in MDPI journals
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
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
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
Interests: quantum molecular electronic structure methods; elementary gas-phase reactivity of transition metal elements; (auto)assembling of nanoclusters; computational modeling of biochemical processes
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
Interests: potential energy surfaces; electronic structure calculations; intermolecular forces; chemical dynamics; non-adiabatic effects; chemistry of atmospheric ozone
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
Interests: quantum chemistry; theoretical chemistry; computational chemistry; physical chemistry
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
Interests: density functional theory; atomistic modelling; electronic properties of semiconductors, surfaces, nanostructures
