Rosarium Philosophorum on Computational Chemistry

Every year, the Israel Journal of Chemistry publishes special “Rosarium Philosophorum” – a unique issue that aims to curate recollections, perspectives, and visions thought-leaders in particular field. Such challenge seems ambitious at first glance: how can one possibly portray enormity field Computational Chemistry, trying encompass both its depth breadth? As we wrote authors start this process many months ago, wanted each them contribute with distinctive piece giant puzzle. It is our hope these pieces have indeed come together illustrate part beauty, scope, importance are all devoted to. Editing compiling offered us chance reflect on what exactly computational chemistry is. People often confuse theoretical chemistry. This confusion understandable since demarcating two fields hopeless. In simplistic terms, develops formulas models, while computes computer. However, nowadays, most theoreticians perform simulations computationalists theorize models formulas, blurring boundaries between two. Moreover, when done correctly, means doing experiments, even if they virtual. sense, truly experimental (just much cleaner). Meanwhile, vitro experimentalists learning basics silico experimentation, foot wet lab, again arbitrary boundaries. other words, as integral chemical world any field, it integrated an interdisciplinary way. Interestingly, combining disciplines has generated new subfields, such organic chemistry, biochemistry, electrochemistry, etc. result, perceive either central discipline branches into those fields, or fields. One way other, year 2022, prolific, indispensable, wonderful scientific endeavor, honored proud edited Rosarium Philosophorum. Despite difficulty classifying by individual parameter, will make rough (and arbitrary) chronological division, outlining timeframes: pioneers, users. The age pioneers began “super” computers mean having power old smartphone1), where only qualitative, niche-style research was feasible. challenging fascinating era, defined punch cards floppy disks, Hartree-Fock extended Hückel, Fortran Crays. also small number valiant out-of-the-box-thinking researchers who had learn not methods but their limits, so chemically insightful discoveries walking thin line low accuracy provided them. They struggled against limited lack good approximations Schrödinger's equation, (if most) were hesitant suspicious Then came established By this, do currently there no worthy developments; however, must acknowledge 21st century provides privilege ease working proven stable software packages. Accuracy hand you know doing), reach click mouse. Personal internet norms, DFT, Linux, colorful graphical user interfaces (or command-line scripting for brave) making lives noticeably easier. noteworthy now put work creative tools helped (arguably) understand greatest paradigm bond. But perhaps significant advantage finally accept work. Many seek help guidance from computationalists! Still, hurdles road ahead, move larger more accurate studies, never challenges. There plenty undiscovered effects phenomena waiting be revealed. Nonetheless, heavy bulldozing paved gracefully carried out pioneers. might say entered third age. recent years, witnessing increase predictions instead posteriori explanations; computations corrections wrongfully assigned characterizations (learning old, remarkable Foster Boys' methylene affair2). leap taken toward developing complete and/or extremely fast automatization processes. We are, course, speaking about artificial intelligence big data, exciting directions being charted write words. Some groups creating framework autonomous exploration reaction surfaces spaces, some tinkering quantum dynamics mimic natural events flask. heretically discuss whether lab still sense near future. haptic technology computing not) disrupt workstyle understanding try past, describe present, predict fitting subjective artistic task hand, given free express themselves, which see diversity formats, lengths, topics laid current issue. Nevertheless, necessity, stones remained unturned. curated collection viewpoints, containing historical personal novel directions, classical, unorthodox stances beloved discipline. invite reader agree disagree, ponder, discover universe.