Authors: Stefan Spiegel | S. Bahrs
Source: Advanced Theory and Simulations (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

<i>Advanced Theory and Simulations</i> in 2022 – Growing in Volume and Breadth After a year that posed serious and ongoing challenges for many also in the worldwide scientific community, positive news cannot be taken for granted. It is therefore with deep gratitude that we acknowledge that Advanced Theory and Simulations continues to develop well. The number of manuscript submissions has increased nearly fivefold since the journal started in 2018, keeping the editorial office busy with serving so many authors and requesting the help of even more reviewers from the research community around the globe. With the wealth of selected content, the journal's visibility, usage, and citation rate increased further to new record levels (Impact Factor 4,105 in Journal Citation Reports, Clarivate Analytics, 2022). So, we would like to take this opportunity to thank everyone who was involved. An offspring of the Advanced Materials journal family, an initial focus of Advanced Theory and Simulations (ATS) on materials science topics was to be expected and continues to be nourished. However, the scope was intentionally defined wide enough to include research from all scientific fields, interdisciplinary studies, traditional and emerging methods, and applied as well as fundamental perspectives. And we are happy to see that the research community in various fields is taking up the offer of disseminating their excellent results in a high-level journal dedicated to theoretical methods, modeling, and simulation approaches in all natural science and medicine areas. Table 1 lists recently published work that was most accessed/downloaded in 2021/2022. It reflects the fact that besides work on materials (e.g., organic photovoltaics) and simulation methods (e.g., coarse-graining), studies on such pressing matters as Covid-spreading receive a lot of attention. Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink Martini 3 Coarse-Grained Force Field: Small Molecules Adv. Theory Simul. 2022, 5, 2100391 Joakim Brorsson, Arsalan Hashemi, Zheyong Fan, Erik Fransson, Fredrik Eriksson, Tapio Ala-Nissila, Arkady V. Krasheninnikov, Hannu-Pekka Komsa, Paul Erhart Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy Adv. Theory Simul. 2022, 5, 2100217 Chi-Hua Yu, Bor-Yann Tseng, Zhenze Yang, Cheng-Che Tung, Elena Zhao, Zhi-Fan Ren, Sheng-Sheng Yu, Po-Yu Chen, Chuin-Shan Chen, Markus J. Buehler Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning Adv. Theory Simul. 2022, 5, 2200459 Agnieszka Truszkowska, Brandon Behring, Jalil Hasanyan, Lorenzo Zino, Sachit Butail, Emanuele Caroppo, Zhong-Ping Jiang, Alessandro Rizzo, Maurizio Porfiri High-Resolution Agent-Based Modeling of COVID-19 Spreading in a Small Town Adv. Theory Simul. 2021, 4, 2000277 Pushpa R. Paudel, Michael Skowrons, Drona Dahal, Raj Kishen Radha Krishnan, Björn Lüssem The Transient Response of Organic Electrochemical Transistors Adv. Theory Simul. 2022, 5, 2100563 Yao Li, Tong Wang, Juanrong Zhang, Bin Shao, Haipeng Gong, Yusong Wang, Xinheng He, Siyuan Liu, Tie-Yan Liu Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation Adv. Theory Simul. 2021, 4, 2100152 Gareth John Moore, Olivier Bardagot, Natalie Banerji Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics Adv. Theory Simul. 2022, 5, 2100511 Peter G. Bolhuis, David W. H. Swenson Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook Adv. Theory Simul. 2021, 4, 2000237 Birkan Emrem, Roman Kempt, Kati Finzel, Thomas Heine London Dispersion-Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties Adv. Theory Simul. 2022, 5, 2200055 Agnieszka Truszkowska, Lorenzo Zino, Sachit Butail, Emanuele Caroppo, Zhong-Ping Jiang, Alessandro Rizzo, Maurizio Porfiri Predicting the Effects of Waning Vaccine Immunity Against COVID-19 through High-Resolution Agent-Based Modeling Adv. Theory Simul. 2022, 5, 2100521 ATS also benefits from its authors presenting their work in creative ways on the journal cover pages. It is tough to prioritize any of these artful graphics, therefore only a few examples of the many impressive cover pages in 2022 can be shown in Figure 1 - please make sure to have a look at the entire gallery that can be found on the journal homepage. Regarding new developments, we would also like to present some technical-editorial features that were implemented in 2022: To enhance transparency of our editorial decision-making process, we introduced a workflow where reviewers of manuscripts at Advanced Theory and Simulations and its sister journals are notified of the editorial decision for manuscripts they reviewed immediately after the decision is made. The other, anonymized, reviewer reports are also shared with them. This gives our reviewers valuable insight into their peers' evaluation of the manuscript and additional guidance as to the journal's standards. The feedback we have received from our reviewers indicates they are appreciative not just of the information provided in the notification but also how it acknowledges the important contribution they make to upholding our stringent requirements. Furthermore, to help standardize data reporting, Wiley-VCH editors have developed data reporting checklists: cover sheets that are a part of our submission process for original research articles. With input from expert researchers, each checklist indicates what we consider the absolute minimum parameters that should be reported in manuscripts for a particular field of research. These cover sheets assist authors to understand data reporting expectations and guide their manuscript preparation, as well as aiding reviewers during manuscript evaluation. Currently, we have checklists available for research involving the performance/stability of solar cells or for batteries and supercapacitors, as well as a "Machine Learning Data Reporting Checklist" that obviously is especially relevant for some of the work published in Advanced Theory and Simulations. In the course of this year, these checklists will be published along with the Supporting Information files for all accepted manuscripts. We trust that the research community continues to appreciate the service, and the interesting results that are collected and presented in Advanced Theory and Simulations after careful editorial evaluation and peer-review. And of course, we cannot close this brief editorial without thanking, on behalf of the entire editorial team, those most important for the success of the journal: the authors, board members, and referees. And last but not least, a big thank-you to our readers for their continuous interest! Gratitude ; Globe ; Citation ; Scope (computer science) ; Table of contents ; Analytics ; Impact factor ; Data science ; IBM ; Computer science ; Public relations ; Library science ; Operations research ; Political science ; Psychology ; World Wide Web ; Engineering ; Nanotechnology Machine Learning in Materials Science