Call For Papers: Computer Simulation of Molecular Solids and Liquids: In Honor of Michael L. Klein

Computational methods have become an indispensable complement to laboratory experiments for understanding complex molecular systems. Prof. Michael L. Klein’s influence in this domain remains deeply embedded in many aspects of modern molecular simulation research. Notably, his contributions range from foundational computer simulation algorithms and methodologies to novel applications in macromolecular science, including membrane biophysics. Indeed, the pioneering contributions emanating from his research group in the 1980’s and 1990’s, have spawned a global community of influential molecular scientists, who use computer simulation as their primary investigative tool.

To recognize and honor Prof. Klein’s seminal contributions, The Journal of Physical Chemistry B is proud to launch a special issue dedicated to his legacy, titled “Computer Simulation of Molecular Solids and Liquids: In Honor of Michael L. Klein.” This special issue aims to explore the latest advancements in computer simulation of molecular systems, thereby strengthening the connection between fundamental theory and predictive modeling. This will enable the design of new materials and the elucidation of molecular behavior under diverse conditions.

Topics include, but are not limited to:

• Development and application of force fields for molecular and macromolecular materials
• Computer simulation studies of phase transitions, crystal structures, and defects
• Molecular simulation of interfaces, surfaces, and soft matter systems
• Computational studies of solvation and reactivity in condensed phases
• Machine learning approaches to modeling molecular and macromolecular materials.

Organizing Editors

Christophe Chipot, Senior Editor, The Journal of Physical Chemistry
University of Illinois Urbana-Champaign, USA
Centre National de la Recherche Scientifique, France

Hao Dong, Guest Editor
Nanjing University, China

Vincenzo Carnevale, Guest Editor
Temple University, United States

Balasubramanian Sundaram, Guest Editor
Jawaharlal Nehru Centre for Advanced Scientific Research, India

Wataru Shinoda, Guest Editor
Okayama University, Japan

Submission Information

We welcome submissions for this Special Issue through July 31, 2026. For more information on submission requirements, please visit the journal’s Author Guidelines page.

Papers accepted for publication for this Special Issue will be available ASAP (as soon as publishable) online. After all submissions have been published, they will then be compiled online on a dedicated landing page to form the Special Issue.Manuscripts submitted for consideration will undergo the full rigorous peer review process expected from ACS journals. All submissions to The Journal of Physical Chemistry will be handled by JPC Senior Editors and evaluated with the same standards and expectations applied to all other manuscripts submitted to the journal.

Please Note: The online submission process for JPC does not allow authors to designate a particular Special Issue so it’s important to convey this information in the cover letter. To ensure an unbiased peer-review process, the journal asks that you:

• Do not mention the Special Issue or the honoree (other than in normal scientific citation) in your manuscript file. If you do, your manuscript will be returned for correction.
• Instead, when you submit your manuscript, please state prominently in the cover letter for the submission that the paper is intended for “Computer Simulation of Molecular Solids and Liquids: In Honor of Michael L. Klein.”

As with all submissions to JPC, your manuscript for the Special Issue should represent a rigorous scientific report of original research. Manuscripts are expected to provide new physical insight and/or present new theoretical or computational methods of broad interest.

How to Submit

• Log in to the ACS Publishing Center.
• Select the "Journals" tab.
• Choose The Journal of Physical Chemistry B.
• Click "Submit."
• Reminder: Please indicate in your cover letter only that you wish your paper to be included in the "Computer Simulation of Molecular Solids and Liquids: In Honor of Michael L. Klein Special Issue.

If you are unsure if your research is within the scope of this special issue or have other questions about submitting a manuscript to the journal, please email The Journal of Physical Chemistry B Deputy Editor Barbara Kirchner’s office at bkirchner-office@jpc.acs.org.