Advances in Computational Chemistry and Molecular Dynamics

Dear Colleagues,

This Special Issue focuses on application-driven advancements in quantum chemistry, molecular mechanics, molecular dynamics, and path-integral methods to address real-world challenges. We seek studies that provide predictive and experimentally testable properties, such as rate constants, selectivity, transport coefficients, conductivity, stability, and spectroscopic signatures. These findings should be translated into design guidelines for materials, molecules, and processes.

Topics of interest include the following:

(i) Catalysis (heterogeneous, homogeneous, and electro/photocatalysis). 

(ii) Energy materials and electrolytes for batteries, fuel cells, and ionic liquids. 

(iii) Biomolecular function and drug discovery (binding free energies, kinetics, allostery). 

(iv) Soft matter and complex fluids (self-assembly, rheology, responsive materials). 

(v) Interfaces, membranes, and nanoconfinement (selectivity, transport, and wetting). 

(vi) Environmental and atmospheric chemistry (cluster formation/nucleation, photochemistry, charge/proton transfer, and reaction rates). 

(vii) Sensing and separations (porous frameworks and selective adsorption). 

We welcome studies that utilize methodological elements such as density functional theory (DFT), correlated wavefunction theory, the development of force fields, enhanced sampling techniques, nonadiabatic dynamics, and path-integral treatments of nuclear quantum effects. We particularly seek contributions that explore the synergy between computation and experiments, validated benchmarks, and open data/software facilitating accelerated application.

Dr. Somnath Bhowmick
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Applied Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.