How do I get published in Nature or Science?
First, don't obsess about it. In chemical engineering, Science and Nature papers are rather rare, and probably even more so if you're doing theory. So, while a paper in those very high profile journals can give your career a great boost, not having one is not a career-breaker.
Now, if you want to know how to orient your research to things that get you a greater chance of being published in such venues, my first advice would be: do something you're excited about, something you think challenging and you want to address. If you enjoy solving the problems you work on, you'll do much better work and get a better chance of getting that shiny paper. Also, you might just be happier doing stuff you like, obviously, even if you don't publish it in Science.
However, it is true that some fields and subfields are over-represented in journals. This depends on journals, but very high profile journals tend to prefer:
- Hot topics. In your field, it used to be carbon nanotubes. Nowadays, I'd say “nano” is a good keyword, metal-organic frameworks are a widely published system. But… that's not entirely foolproof, because this will change and it's not certain that the choice you make right now will still be a hot topic in 4/5 years.
- Theoretical work that addresses very basic questions that are not yet fully answered: dynamics of water, the nature of the hydrophobic interaction, the Hofmeister series, that sort of stuff.
- Controversies, work that challenges common assumptions.
Oh, and if you make it, I claim co-authorship based on the above contribution!
For Nature
From http://www.nature.com/authors/author_resources/how_publish.html:
The Nature journals comprise the weekly, multidisciplinary Nature, which publishes research of the highest influence within a discipline that will be of interest to scientists in other fields, and fifteen monthly titles, publishing papers of the highest quality and of exceptional impact.
Who decides if the research is "of the highest influence" or "of the highest quality and of exceptional impact"? The editors. If you want to know what they consider publishable, then you should ask them. Nature allows presubmission enquiries.
Researchers may obtain informal feedback from editors before submitting the whole paper. This service is intended to save you time — if the editors feel it would not be suitable, you can submit the manuscript to another journal without delay. If you wish to use the presubmission enquiry service, please use the online system of the journal of your choice to send a paragraph explaining the importance of your paper, as well as the abstract or summary paragraph with its associated citation list so the editors may judge the paper in relation to other related work. The editors will quickly either invite you to submit the whole manuscript (which does not mean any commitment to publication), or will say that it is not suitable for the journal.
For Science
From http://www.sciencemag.org/site/feature/contribinfo/prep/gen_info.xhtml:
Science seeks to publish those papers that are most influential in their fields or across fields and that will significantly advance scientific understanding. Selected papers should present novel and broadly important data, syntheses, or concepts. They should merit the recognition by the scientific community and general public provided by publication in Science, beyond that provided by specialty journals.
In addition,
In certain cases, reviewers are satisfied that a paper's conclusions are adequately supported by the data presented, but the general interest of the findings is not sufficient to justify publication in Science. [...] Conversely, some papers provide provocative new concepts, but are not thought to be sufficiently persuasive to be appropriate for a general-interest journal like Science.
That said, I do not think a person should do research with the goal of having a paper published in a certain journal. A person should do research with the goal of advancing knowledge.
As somebody who is working in essentially the same field as you—with many more years of experience—I can assure you that it is indeed very difficult to get a paper on molecular simulations published in a journal like Nature or Science. Usually it requires some sort of accompanying experimental effort, and generally needs to fit the focus of the journal.
It should also be pointed out that journals like Science and Nature are both heavily slanted toward biological sciences: of the 30 editors for Science, only about five work in physical science areas. Nature is slightly more balanced, with about a 3:2 split between biological and physical science. (But then, remember "physical science" means "anything not biology," and extrapolate how thin the coverage really is!)
So, my advice is: don't worry about trying to get published in Science or Nature. Instead, focus on doing the highest-quality research work you can, and then submit it to the most appropriate journals for the particular area you're working in. (Talk with your advisor about how to figure this out.)