Topical Advisory Panel for section 'Computational and Theoretical Chemistry'
- Analytical Chemistry Section
- Applied Chemistry 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
- 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.
Members
Department of physical and macromolecular chemistry, Charles University, Prague Praha, Czech Republic
Interests: DFT; phonons; ab-initio; PV
Interests: DFT; phonons; ab-initio; PV
Department of Pharmacy, Health and Nutritional Sciences, University of Calabria, Ampl. Polifunzionale, Via P. Bucci, 87036 Arcavacata di Rende, Italy
Interests: drug design; small molecules; natural compounds; protein targeting; anticancer; antiviral; metabolic disorders
Special Issues, Collections and Topics in MDPI journals
Interests: drug design; small molecules; natural compounds; protein targeting; anticancer; antiviral; metabolic disorders
Special Issues, Collections and Topics in MDPI journals
Korea Military Academy, Chemistry, Nowon-Gu, P.O. Box 77-2, Seoul, Republic of Korea
Interests: quantum calculation on organic/organometallic materials including actinides; simulation/design on the new explosives; chelating agents; parahydrogen hyperpolarization: PHIP and SABRE
Special Issues, Collections and Topics in MDPI journals
Interests: quantum calculation on organic/organometallic materials including actinides; simulation/design on the new explosives; chelating agents; parahydrogen hyperpolarization: PHIP and SABRE
Special Issues, Collections and Topics in MDPI journals
State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian, China
Interests: DFT calculations; reaction mechanism; machine learning
Interests: DFT calculations; reaction mechanism; machine learning
Faculty of Science and Technology, Jan Dlugosz University, Czestochowa, Poland
Interests: computer simulations; quantum chemical calculations; electronic properties, optical properties; nanostructures; composite materials; heterostructures
Interests: computer simulations; quantum chemical calculations; electronic properties, optical properties; nanostructures; composite materials; heterostructures
Maj Institute of Pharmacology, Polish Academy of Sciences, Kraków, Poland
Interests: computer-aided drug design; docking; machine learning; homology modeling; QSAR
Special Issues, Collections and Topics in MDPI journals
Interests: computer-aided drug design; docking; machine learning; homology modeling; QSAR
Special Issues, Collections and Topics in MDPI journals
Institute of Physics, Polish Academy of Sciences Al. Lotników 32/46, 02-668 Warsaw, Poland
Interests: computational chemistry; density functional theory; porous materials; cements; zeolites; coordination chemistry; ultramarines
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; density functional theory; porous materials; cements; zeolites; coordination chemistry; ultramarines
Special Issues, Collections and Topics in MDPI journals
Istituto di Chimica dei Composti Organo Metallici, Consiglio Nazionale delle Ricerche, Area della Ricerca del CNR di Pisa, via Moruzzi 1, I-56124 Pisa, Italy
Interests: computational spectroscopy; photophysics and photochemistry; quantum and semiclassical excited-state dynamics; vibronic effects in spectroscopy and photoinduced processes
Interests: computational spectroscopy; photophysics and photochemistry; quantum and semiclassical excited-state dynamics; vibronic effects in spectroscopy and photoinduced processes
Laboratoire de Chimie et Physique Quantiques, IRSAMC , Universite Paul Sabatier Toulouse IIIdisabled, Toulouse, France
Interests: astrochemistry; quantum chemistry; molecular dynamics; DFT based methods; atomic and molecular clusters
Interests: astrochemistry; quantum chemistry; molecular dynamics; DFT based methods; atomic and molecular clusters
CNR-IOM Democritos and International School for Advanced Studies (SISSA), Trieste, Italy
Interests: molecular modeling; computer-aided drug design; molecular dynamics; QM/MM; anticancer drugs
Special Issues, Collections and Topics in MDPI journals
Interests: molecular modeling; computer-aided drug design; molecular dynamics; QM/MM; anticancer drugs
Special Issues, Collections and Topics in MDPI journals
Key Laboratory of Environmental and Viral Oncology, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, China
Interests: tumor resistance; pharmacology; molecular toxicology; environmental pollutants; computational toxicology
Special Issues, Collections and Topics in MDPI journals
Interests: tumor resistance; pharmacology; molecular toxicology; environmental pollutants; computational toxicology
Special Issues, Collections and Topics in MDPI journals
SMART Lab, Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy
Interests: quantum chemistry; infrared spectroscopy; rotational-vibrational spectroscopy; atmospheric chemistry; astrochemistry
Special Issues, Collections and Topics in MDPI journals
Interests: quantum chemistry; infrared spectroscopy; rotational-vibrational spectroscopy; atmospheric chemistry; astrochemistry
Special Issues, Collections and Topics in MDPI journals
Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China
Interests: computational chemistry; molecular docking; target fishing; noncovalent bonds; molecular dynamics
Interests: computational chemistry; molecular docking; target fishing; noncovalent bonds; molecular dynamics
Research Center for Computer-Aided Drug Discovery, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China
Interests: computational drug discovery; molecular simulations; protein structure and functions
Special Issues, Collections and Topics in MDPI journals
Interests: computational drug discovery; molecular simulations; protein structure and functions
Special Issues, Collections and Topics in MDPI journals
State Key Laboratory of Physical Chemistry of Solid Surfaces, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
Interests: theoretical chemistry; quantum dynamics; charge and energy transfer; chemical reaction rate theory
Interests: theoretical chemistry; quantum dynamics; charge and energy transfer; chemical reaction rate theory
Division of Chemistry and Biochemistry, Texas Woman’s University, Denton, TX 76204, USA
Interests: electronic structure; electrocatalysis; semiconductor; computational chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: electronic structure; electrocatalysis; semiconductor; computational chemistry
Special Issues, Collections and Topics in MDPI journals
Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia
Interests: computational chemistry; noncovalent interactions; coordination compounds; hydrogen bonds; stacking interactions; crystallography
Interests: computational chemistry; noncovalent interactions; coordination compounds; hydrogen bonds; stacking interactions; crystallography
Department of Computer and Information Sciences, University of Strathclyde, Glasgow G1 1XH, UK
Interests: structural bioinformatics; computational systems biology; quantitative biomedical research; protein mutation interpretation; molecular caging prediction; protein-ligand docking; integrative molecular modelling; molecular dynamics; protein-protein interactions
Special Issues, Collections and Topics in MDPI journals
Interests: structural bioinformatics; computational systems biology; quantitative biomedical research; protein mutation interpretation; molecular caging prediction; protein-ligand docking; integrative molecular modelling; molecular dynamics; protein-protein interactions
Special Issues, Collections and Topics in MDPI journals
