Advisory Board and Editors Theoretical & Computational Chemistry

PeerJ Factsheet
A one-page facts and stats PDF, to help when considering journal options with your co-authors.
Download Factsheet
I told my colleagues that PeerJ is a journal where they need to publish if they want their paper to be published quickly and with the strict peer review expected from a good journal.
Sohath Vanegas,
PeerJ Author
View author feedback

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.

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.

Professor of Biophysics, Molecular Biophysics, Bioinformatics, and Drug Design at the Pontifical Catholic University of Rio Grande do Sul-Brazil. I'm Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Target and Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry. My research is focused on protein-ligand interactions. I study the interactions between proteins and ligands using methodologies such as molecular docking simulations, machine learning, QSAR, and molecular dynamics.

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 research associate 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 complex chemical reaction networks.

Elena Papaleo

Elena Papaleo completed her PhD in 2006 and Post-doctoral from 2007-2009 at the Department of Biotechnology and Bioscience at the University of Milano-Bicocca (Italy) in the group of Prof. Luca De Gioia and Prof. Piercarlo Fantucci. She was then appointed as Adjunct Professor in Computational Biology at the University of Milano-Bicocca from 2010-2012. Afterwards, she was Senior Post-Doctoral Researcher in the group of Prof. Lindorff-Larsen at the Department of Biology of the University of Copenhagen (Denmark) from 2011-2015. She has been Visiting Researcher at many international institutes including the group of Prof. Salvador Ventura at the Institute of Biotechnology and Biomedicine (IBB, Barcelona, Spain) and the group of Prof. Francesco Luigi Gervasio at the Spanish National Cancer Research Center (CNIO, Madrid, Spain). In August 2015, she joined as Group Leader of the Computational Biology (CBL) Laboratory at the Danish Cancer Society Research Center (Copenhagen, Denmark). In 2018, she also become Associate Professor at the University of Copenhagen (Center for Protein Research). She has authored more than 50 scientific papers as main or senior author and she is Academic Editor of PLOS One, Frontiers in Molecular Biosciences, PeerJ and Journal of Molecular Graphics and Modelling.

Robert S Paton

After graduating top of his year in Natural Sciences at the University of Cambridge, Rob obtained his PhD in 2008 with Jonathan Goodman in Cambridge working on the automated parameterization of molecular mechanics methods to study stereoselective C-C bond formation. In 2008 he took up an independent Junior Research Fellowship at St Catharine’s College, Cambridge, and courtesy of an HPC-Europa award in 2009 spent time in the group of Feliu Maseras at ICIQ, Spain.

As recipient of the UK’s’ Fulbright-AstraZeneca Fellowship and a Science Fellowship from the Royal Commission of the Exhibition of 1851, Rob conducted postdoctoral research with K. N. Houk at the University of California, Los Angeles from 2009-2010. In 2010 Rob was appointed to a University Lectureship and Tutorial Fellowship at Oxford, progressing to Associate Professor in the Department of Chemistry in 2014. In 2018 he moved to Colorado State University as an Associate Professor. Rob has received the MGMS Silver Jubilee Prize, the RSC Harrison-Meldola Memorial Prize and an ACS OpenEye Outstanding Junior Faculty Award.