Advisory Board and Editors Theoretical & Computational Chemistry

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Carsten Baldauf

I have studied Biochemistry at Universität Leipzig. In my Diploma thesis I started to use computer simulations (quantum chemistry) to study structure formation in non-natural peptides. I continued along these lines in my PhD studies, also in Leipzig. During a PostDoc stay at BIOTEC of TU Dresden, I started using empirical models (a.k.a. force fields) and dedicated myself to the development of structure search techniques with a focus on molecular docking. My next stop then was in Shanghai. With a Lynen Postdoc fellowship by Humboldt Foundation, I had the chance to investigate regulatory mechanisms and function of the blood protein von Willebrand factor, a key molecule in primary hemostasis. Since 2010, I am a scientist at Fritz Haber Institute (FHI) of the Max Planck Society, since 2013 I serve as a group leader in Matthias Scheffler's Theory department at FHI. Our work here deals with biomolecules in thin air (i.e. theoretical gas-phase spectroscopy of peptides and carbohydrates), large-scale overview studies on amino acid-cation structures, and organic reactions. Recently we started to also investigate biomolecules on metal surfaces. I am involved in the organization of meetings and summer schools, most importantly the Hands-On-DFT-and-Beyond series. I am also teaching at Freie Universität Berlin, where I was granted habilitation and venia legendi in 2016/17. Currently, I am a visiting professor at Universität Leipzig, acting as Chair for Theoretical Chemistry.

Jordi Cirera

Jordi Cirera (Barcelona, 1979) graduated in Chemistry from the University of Barcelona (2002) and received his doctorate with honors from the same university in 2006. His first postdoctoral stage was at Stanford University (2007-2010) working on spectroscopic studies and theoretical modeling of copper metalloproteins, under the supervision of Prof. Edward I Solomon. Later, he moved to the University of California, San Diego (UCSD), for a second postdoctoral stage at Prof. Francesco Paesani ́s group, working in the development and implementation of novel methodologies for the computational modeling of spin-crossover processes in Metal-Organic Frameworks (MOFs). He has been visiting researcher at the Max-Planck Institute für Festkörperforschung (MPG-FKF) in Stuttgart and the Institut de Physique et Chimie des Matériaux (ICPMS) in Strasbourg, under the supervision of Prof. Jens Kortus, developing new methods for the calculation of the zero-field splitting parameters in transition metal compounds. Dr. Cirera has been awarded with several grants, including a PhD grant from the Spanish government, a grant from Generalitat de Catalunya for his first postdoctoral stage, and a Beatriu de Pinos/Marie Curie COFUND fellowship grant. He has been speaker at 32 conferences and invited speaker at 5 seminars in international research centers, and is co-author of 36 publications in peer review journals (h-index 21, total citations 2371, 7 as a corresponding author) and two book chapters.

Hazel Cox

Professor of Computational and Theoretical Chemistry at the University of Sussex. Research interests involve using quantum chemistry to determine the underlying chemical and physical properties responsible for the structure, reactivity and spectroscopy of metal-ligand complexes and probing the boundaries of current methodologies by exploring the fundamental interactions in few-particle Coulomb systems.

Anna K. Croft

Associate Professor at University of Nottingham, specialising in biological chemistry, reaction mechanisms, and ionic liquids.
Senior Lecturer in Bio-Organic Chemistry at Bangor University until 2013.

Jiang Cui

Dr. Cui is currently a postdoctoral researcher at Hong Kong University of Science and Technology. His research is focused on the development of electrode materials for energy storage applications. He is also interested in applying first-principles calculations and in-situ TEM to study the thermodynamics and kinetics of battery materials.

Walter F. de Azevedo Jr.

Prof. Azevedo is frontiers section editor (Bioinformatics and Biophysics) for the Current Drug Targets, section editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry, member of the editorial board of Current Bioinformatics, academic editor for PeerJ, and editor of Docking Screens for Drug Discovery (Methods of Molecular Biology)(Springer Nature). He holds a Ph.D. in Applied Physics from the University of São Paulo (USP)(1997). During his Ph.D., he worked under the supervision of Prof. Sung-Hou Kim (University of California, Berkeley), on a split Ph.D. program with a fellowship from the Brazilian Research Council (1993-1996). His Ph.D. was about the structure of CDK2 (de Azevedo Jr. et al., 1996)(https://www.ncbi.nlm.nih.gov/pubmed/8610110). He is the coordinator of the Structural Biochemistry Laboratory at Pontifical Catholic University of Rio Grande do Sul. His research interests are interdisciplinary with two major emphases: molecular simulations and protein-ligand interactions. He published over 180 scientific papers about protein structures and computer models to assess intermolecular interactions involving proteins and potential ligands. These publications have over 4900 citations in the Web of Science (Publons h-index: 37)(https://publons.com/researcher/1890214/walter-f-de-azevedo-jr/), +5500 citations (Scopus h-index: 41)(https://www.scopus.com/authid/detail.uri?authorId=7006435557), and +7100 citations(Google Scholar h-index: 44).

Zunnan Huang

Professor in Chemistry; Director, Key Laboratory of Big Data Mining and Precision Drug Design; Vice Dean, Graduate School of Guangdong Medical University; PhD in Computational Chemistry and Physical Chemistry obtained from the University of Oklahoma; Guest Editor, Current Pharmaceutical Design, Current Medicinal Chemistry, Frontiers in Chemistry; Reviewer for more than 30 SCI journals including Journal of the American Chemical Society.

Christof M Jäger

Following my undergraduate studies of Molecular Science I received my PhD in Computational Chemistry from the University of Erlangen-Nuernberg, Germany in 2010. I then worked as a Postdoc for the Cluster of Excellence Engineering Advanced Materials (EAM) until 2014, when I joined the Sustainable Process Technology (SPT)Research Group in in the Faculty of Engineering of the University of Nottingham.

My research activities all share the motivation to bring the power of computational chemistry to new chemical problems, to fundamentally understand properties and functions of organic (macro)molecules, to reveal hidden chemical questions and to promote solutions for chemical challenges.

My research experience includes Molecular Dynamics simulations, semi-empirical Molecular Orbital Theory, DFT and ab initio methods and force field development. Past projects involved multi-disciplinary research in the areas of bio-organic, colloid, and radical chemistry, molecular self-assembly, ion effects, and molecular electronics in organic electronic devices.

In Nottingham my research focuses on the development and application of efficient computational approaches for their use in enzyme driven biotechnology in order to discover sustainable routes for manufacturing fine chemicals and novel antibiotic drugs.

Jan H Jensen

Jan H. Jensen obtained his PhD in theoretical chemistry in 1995 from Iowa State University working with Mark Gordon, where he continued as a postdoc until he joined the faculty at the University of Iowa in 1997. In 2006 he moved to the University of Copenhagen, where he is now professor of bio-computational chemistry.

Mingda Li

Mingda completed his B.S. in Engineering Physics from Tsinghua University in 2009, and his Ph.D. in Nuclear Science and Engineering from MIT in 2015. Before joining the department as a faculty, he carried out research as a postdoc associate at Mechanical Engineering Department of MIT. His research is to study the quantum and functional properties of materials using spectroscopic methods and many-body theory, particularly interplay with materials defects.

Charles LB Macdonald

Professor of Chemistry and the Dean of the Faculty of Science at Carleton University in Ottawa, Ontario, Canada and Adjunct Professor of Chemistry at the University of Windsor.

Johannes T Margraf

Johannes Margraf is a group leader at the Chair for Theoretical Chemistry at the Technical University of Munich. He obtained his PhD at the University of Erlangen, working with Timothy Clark and Dirk Guldi on the theoretical and experimental characterization of quantum dot solar cells. Subsequently he joined the group of Rodney Bartlett at the University of Florida funded by a Feodor Lynen grant from the Alexander von Humboldt foundation. There he worked on method development in coupled cluster theory and single particle methods. In Munich the his work is focused on machine learning and electronic structure theory.