Density Functional Theory (DFT): From Conceptual Developments to Practical Applications

Dear Colleagues,

In recent decades, our understanding of quantum chemical methods and computational simulation skills has provided a robust tool for detailed descriptions and interpretations of the relationship between structure and properties in various chemical systems, ranging from molecules to materials. The state of the art of computational methods and theoretical chemistry offers powerful opportunities to investigate the underlying governing chemical phenomena in chemical systems for diverse applications, using robust tools based on Density Functional Theory (DFT) methods. This scenario has provided an expanding landscape of computational simulations, bridging theory with bench experimentation. Even though DFT has well-recognized limitations, the scientific community involved in the quantum chemistry field is making impressive strides in resolving these issues and creating new avenues for contributions that push the limits of computational chemistry. On the other hand, multidisciplinary research increasingly involves computational simulations based on DFT methods, where research is conducted through a combination of theoretical and experimental approaches. The continuous advancement of computational methods and codes, alongside the development of computer power, enables more accurate simulations and analyzing intricate systems, encompassing both molecular and material structures distinguished by significant atom quantities. This Special Issue will accept computational and/or integrated experimental-theoretical frameworks using DFT approaches.

Dr. Gerardo M. Casañola-Martin
Guest Editors

Dr. Yoan Hidalgo-Rosa
Dr. Manuel Treto-Suárez
Dr. Karel Mena-Ulecia
Guest Editor Assistants

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules 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 2700 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.