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Topical Advisory Panel for section 'Computational and Theoretical Chemistry'

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


Dr. Federico Brivio
Department of physical and macromolecular chemistry, Charles University, Prague Praha, Czech Republic
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
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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
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State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian, China
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
Maj Institute of Pharmacology, Polish Academy of Sciences, Kraków, Poland
Interests: computer-aided drug design; docking; machine learning; homology modeling; QSAR
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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
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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
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
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
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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
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SMART Lab, Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy
Interests: quantum chemistry; infrared spectroscopy; rotational-vibrational spectroscopy; atmospheric chemistry; astrochemistry
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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
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
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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
Division of Chemistry and Biochemistry, Texas Woman’s University, Denton, TX 76204, USA
Interests: electronic structure; electrocatalysis; semiconductor; computational chemistry
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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
MRC Institute of Genetics and Cancer, University of Edinburgh, Edinburgh EH4 2XU, 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
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