Editorial Board for section 'Computational and Theoretical Chemistry'
- Analytical Chemistry Section
- Applied Chemistry Section
- Bioactive Lipids Section
- Bioorganic Chemistry Section
- Chemical Biology Section
- Colorants Section
- Computational and Theoretical Chemistry Section
- Cross-Field Chemistry Section
- Electrochemistry Section
- Flavours and Fragrances Section
- Food Chemistry Section
- Green Chemistry Section
- Inorganic Chemistry Section
- Macromolecular Chemistry Section
- Materials Chemistry Section
- Medicinal Chemistry Section
- Microwave Chemistry Section
- Molecular Liquids Section
- Molecular Structure Section
- Nanochemistry Section
- Natural Products Chemistry Section
- Organic Chemistry Section
- Organometallic Chemistry Section
- Photochemistry Section
- Physical Chemistry Section
- Ultrasound Chemistry 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
Institute of Atomic and Molecular Physics, Jilin University, Changchun, China
Interests: computational chemistry; molecular modeling; hydrogen bonding; quantum chemistry; molecular structure; chemical physics
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; molecular modeling; hydrogen bonding; quantum chemistry; molecular structure; chemical physics
Special Issues, Collections and Topics in MDPI journals
Laboratoire de Physique et Chimie Théoriques (LPCT), Université de Lorraine & CNRS, F-54000 Nancy, France
Interests: computational chemistry; DFT/TDDFT; CASSCF/CASPT2/NEVPT2; excited states; dye-sensitized solar cells; photocatalysis; photochemistry
Interests: computational chemistry; DFT/TDDFT; CASSCF/CASPT2/NEVPT2; excited states; dye-sensitized solar cells; photocatalysis; photochemistry
Dipartimento di Scienze Farmaceutiche, Via Mangiagalli 25, I-20133 Milano, Italy
Interests: molecular modelling; molecular docking; QSAR; computer programming; virtual screening; homology modelling
Interests: molecular modelling; molecular docking; QSAR; computer programming; virtual screening; homology modelling
Istituto di Scienze e Tecnologie Chimiche "Giulio Natta" - SCITEC, Consiglio Nazionale delle Ricerche, via C. Golgi 19, 20133 Milano, Italy
Interests: Density Functional Theory; post-SCF methods; chemical reactivity; catalysis
Special Issues, Collections and Topics in MDPI journals
Interests: Density Functional Theory; post-SCF methods; chemical reactivity; catalysis
Special Issues, Collections and Topics in MDPI journals
Computational and Theoretical Chemistry, Department of Chemistry, Faculty of Science and Engineering (FSE), University of Manchester, Manchester, UK
Interests: Computational and theoretical chemistry; electron density; QTAIM; Quantum Chemical Topology (QCT); force field design; intermolecular interactions; water; MD simulations; bio-isosterism; QSAR; QTMS; pKa prediction; chemical bonding; algorithms; electron pair localisation; Relative Energy Gradient (REG) method; energy decomposition; ionic liquids; molecular similarity; Raman Optical Activity (ROA); X-ray/neutron diffraction
Interests: Computational and theoretical chemistry; electron density; QTAIM; Quantum Chemical Topology (QCT); force field design; intermolecular interactions; water; MD simulations; bio-isosterism; QSAR; QTMS; pKa prediction; chemical bonding; algorithms; electron pair localisation; Relative Energy Gradient (REG) method; energy decomposition; ionic liquids; molecular similarity; Raman Optical Activity (ROA); X-ray/neutron diffraction
Department of Atomic, Molecular and Surfaces Processes (PAMS), Institute of Fundamental Physics (IFF), CSIC, Madrid, Spain
Interests: computational quantum chemistry; molecular modelling and simulations; molecular properties; computational spectroscopy; cheminformatics; non-covalent intermolecular interactions
Interests: computational quantum chemistry; molecular modelling and simulations; molecular properties; computational spectroscopy; cheminformatics; non-covalent intermolecular interactions
CSIC - Instituto de Fisica Fundamental (IFF), Madrid, Spain
Interests: quantum reaction dynamics; potential energy surfaces; collisions and photodissociation; non-adiabatic dynamics; astrochemistry
Interests: quantum reaction dynamics; potential energy surfaces; collisions and photodissociation; non-adiabatic dynamics; astrochemistry
Department of Civil and Environmental Engineering, Università degli Studi di Perugia, Perugia, Italy
Interests: computational chemistry; theoretical chemistry Ab initio calculations; density functional calculations; astrochemistry astrobiology; catalysis; atmospheric chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; theoretical chemistry Ab initio calculations; density functional calculations; astrochemistry astrobiology; catalysis; atmospheric chemistry
Special Issues, Collections and Topics in MDPI journals
Irish Centre for High-End Computing (ICHEC), Grand Canal Quay, Dublin 2 D02HP83, Ireland
Interests: noncovalent forces; intramolecular bonds; hydrogen bonds; computational chemistry; pnicogen bonds; chalcogen bonds
Special Issues, Collections and Topics in MDPI journals
Interests: noncovalent forces; intramolecular bonds; hydrogen bonds; computational chemistry; pnicogen bonds; chalcogen bonds
Special Issues, Collections and Topics in MDPI journals
Instituto de Estructura de la Materia (IEM), Consejo Superior de Investigaciones Científicas, 28006 Madrid, Spain
Interests: potential energy surfaces; computational chemistry; optimization methods; quantum mechanics; simulation and modeling; density functional theory; mineralogy; crystallography; physics; spectroscopy; molecular dynamics
Interests: potential energy surfaces; computational chemistry; optimization methods; quantum mechanics; simulation and modeling; density functional theory; mineralogy; crystallography; physics; spectroscopy; molecular dynamics
Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Interests: QSPR/QSAR; Monte Carlo method; nanoinformatics; toxicology; nanotoxicology; drug discovery
Special Issues, Collections and Topics in MDPI journals
Interests: QSPR/QSAR; Monte Carlo method; nanoinformatics; toxicology; nanotoxicology; drug discovery
Special Issues, Collections and Topics in MDPI journals
Institut Universitari de Ciencia Molecular, Edifici d’Instituts de Paterna, P. O. Box 22085, E-46071 Valencia, Spain
Interests: theoretical chemistry; physical chemistry; mathematical chemistry; computational chemistry; molecular modelling; simulation and design; computer-aided drug design and development; molecular graphics and representation of molecular properties
Special Issues, Collections and Topics in MDPI journals
Interests: theoretical chemistry; physical chemistry; mathematical chemistry; computational chemistry; molecular modelling; simulation and design; computer-aided drug design and development; molecular graphics and representation of molecular properties
Special Issues, Collections and Topics in MDPI journals
School of Chemistry, University of St Andrews, North Haugh, St Andrews KY16 9ST, UK
Interests: computational chemistry; electronic structure; intermolecular interactions; halogen bonding; density functional theory; ab initio
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; electronic structure; intermolecular interactions; halogen bonding; density functional theory; ab initio
Special Issues, Collections and Topics in MDPI journals
Chemistry & Biochemistry, University of Lethbridge, Lethbridge, AB, Canada
Interests: computational chemistry; multi-scale (QM/MM) modeling; ab initio and density functional methods; molecular dynamics simulations; molecular structure and properties; (bio) reaction mechanisms; enzymes; nucleic acids; DNA/RNA damage, repair and replication
Interests: computational chemistry; multi-scale (QM/MM) modeling; ab initio and density functional methods; molecular dynamics simulations; molecular structure and properties; (bio) reaction mechanisms; enzymes; nucleic acids; DNA/RNA damage, repair and replication
Department of Chemical & Environmental Engineering and Materials Science & Engineering Program, University of California-Riverside, Riverside, CA 92521, USA
Interests: computational materials science; first-principles calculations; electronic properties of materials; optoelectronic properties; density functional theory; time-dependent density functional theory; light-harvesting materials; plasmonic materials; carbon nanotubes; nanowires
Special Issues, Collections and Topics in MDPI journals
Interests: computational materials science; first-principles calculations; electronic properties of materials; optoelectronic properties; density functional theory; time-dependent density functional theory; light-harvesting materials; plasmonic materials; carbon nanotubes; nanowires
Special Issues, Collections and Topics in MDPI journals
Department of Chemistry, Faculty of Science, National University of Singapore, 3 Science Drive 3, Singapore 117543, Singapore
Interests: computational quantum chemistry; molecular dynamics stimulation; molecular docking; cheminformatics; machine learning; non-covalent interactions; hydrogen and halogen bonding; catalysis; stereoselectivity; solvent effects; reaction mechanisms; reactive intermediates; radical reactions; antioxidant activity; supramolecular chemistry; molecular recognition; molecular sensors; hydrogen storage materials; CO2 reduction; corrosion inhibitors; sulfur chemistry; computer-aided drug design; enzymatic reaction mechanisms; computational materials science
Interests: computational quantum chemistry; molecular dynamics stimulation; molecular docking; cheminformatics; machine learning; non-covalent interactions; hydrogen and halogen bonding; catalysis; stereoselectivity; solvent effects; reaction mechanisms; reactive intermediates; radical reactions; antioxidant activity; supramolecular chemistry; molecular recognition; molecular sensors; hydrogen storage materials; CO2 reduction; corrosion inhibitors; sulfur chemistry; computer-aided drug design; enzymatic reaction mechanisms; computational materials science
NYU-ECU Center for Computational Chemistry, NYU Shanghai, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China
Interests: computational chemistry; MD simulation; computational drug design; protein–protein interaction; free energy calculation
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; MD simulation; computational drug design; protein–protein interaction; free energy calculation
Special Issues, Collections and Topics in MDPI journals
