Announcements

We are pleased to announce that Prof. Dr. Paul Popelier has been appointed Section Editor-in-Chief of the Section “Computational Chemistry” in Computation (ISSN: 2079-3197).

Prof. Dr. Paul Popelier was educated up to Ph.D. level in Flanders, Belgium, after which he carried out postdoctoral work in Canada. After an EU-funded fellowship in Cambridge (Great Britain), he was appointed as a lecturer at UMIST in 1996. He is currently a professor of chemical theory and computation at the University of Manchester, Great Britain. He received a D.Sc. from UMIST in 2003, he is a Fellow of the Royal Society of Chemistry (FRSC), was an EPSRC Established Career Fellow, and was awarded an ERC Advanced Grant. His nearly 300 publications have attracted >21,000 citations in total with an h-index of 68 with 34 single-author items fetching >5,500 citations. He holds 39 publications with >100 citations, topped by a paper with > 3,200 citations. The average author count of his collective work is 2.9 and his work regularly appears on journal covers. His first book didactically explained Quantum Chemical Topology (QCT) and he joined Prof. Gillespie FRS in writing a second book, his third book (as editor) focused on non-standard methods to solve the Schrödinger equation, while his fourth book (as editor) shows the state-of-the-art of interpretational quantum chemistry. As a Principal Investigator, he has received funding from EPSRC, BBSRC, the Leverhulme Trust, the Nuffield Foundation, the EU Marie Curie programme, the ERC, the Royal Society, the Royal Society of Chemistry, GlaxoSmithKline, Evotec, Syngenta, former SmithKlineBeecham, ICI, AstraZeneca, the Mexican, Brazilian and Chinese governments, the University of Manchester (UoM) at both departmental and faculty level, and UoM’s Intellectual Property Management (UMIP). A total of 23 postdocs have worked in his group from which 28 Ph.D. students have graduated. Each year for the past 20 years, he has hosted ~3 summer research students. In August 2024, his group literature presentation series reached its 1000^th edition. In 2006, he chaired a Faraday Discussion Meeting entitled “Chemical Concepts from Quantum Mechanics” and in 2018, he won the inaugural Richard Bader Prize. He coined Quantum Chemical Topology (QCT) and has developed several new methods: hydrogen-bond criteria (highlighted by the IUPAC), Quantum Topological Molecular Similarity (QTMS), the Quantum Isostere Database (QID), the Ab initio Bond Length (AIBL) pK_a predictor, the Relative Energy Gradient (REG) method and FFLUX, a novel quantum-based high-rank multipolar polarisable force field.

The following is a Q&A with Prof. Dr. Paul Popelier, who shared his vision for the journal with us, as well as his views on the research area:

I was approached to fulfil this role and accepted while reassured by an illustrious predecessor. More important perhaps is my unwavering support for computational journals that welcome method development in the physical sciences such as chemistry.

2. What are your expectations and plans for the journal Computation in the future?

The name “Computation” suggests that computational chemistry is a special case of computation rather than chemistry, which has considered computational chemistry as a fringe for much too long. This “upside down view” is one I have held for many years because it rebalances sciences in a future-proof manner. Still today, too many high-impact journals force authors to contribute papers with both experimental and computational content. This strategy may be right if the aim is to solve a chemical problem but it does not help toward advancing theoretical methods and algorithms. If the latter does not improve then experimental interpretation cannot advance either. Secondly, science has often evolved by unexpected twists ignited by imaginative authors who are not afraid to think outside of the box. I encourage such papers, which may have difficulty in being published in the often conservative world of establishment journals.

3. What current hot topics in the field of computational chemistry do you believe deserve our focused attention? What are your expectations for future developments in this area?

Machine learning will still be popular for a while but it has probably reached its peak. It has now entered a phase of comparing methods and software packages. While worthwhile, the question is which methods will be used outside the labs they were developed in. Secondly, density functional theory (DFT) has reached a degree of maturity, putting the spotlight back on wavefunction-based methods, which need a safe haven. Finally, multiscale methodologies will dominate in the future, called for by increasingly ambitious practical problems.

We warmly welcome Prof. Dr. Paul Popelier as the Editor-in-Chief for this Section, and we look forward to him leading Computation to achieve many more milestones.