The DOI matches its Crossref record; 40 of the 40 references it cites were found in a registry or an index.
Ab initio molecular dynamics: Concepts, recent developments, and future trends
Open accessAbstract
The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed “on the fly” from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows chemical processes in condensed phases to be studied in an accurate and unbiased manner, leading to new paradigms in the elucidation of microscopic mechanisms, rationalization of experimental data, and testable predictions of new phenomena. The purpose of this work is to give a brief introduction to the technique and to review several important recent developments in the field. Several illustrative examples showing the power of the technique have been chosen. Perspectives on future directions in the field also will be given.
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Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
Marx, D., Chandra, A., & Tuckerman, M. E. (2010) · Chemical Reviews · doi:10.1021/cr900233f · Cited by 522
Self-citationLong range interactions in nanoscale science
French, R. H., Parsegian, V. A., Podgornik, R., Rajter, R. F., Jagota, A., Luo, J., Asthagiri, D., Chaudhury, M. K., Chiang, Y.-M., Granick, S., et al. (2010) · Reviews of Modern Physics · doi:10.1103/revmodphys.82.1887 · Cited by 441
Structure and Dynamics of OH-(aq)
Tuckerman, M. E., Chandra, A., & Marx, D. (2006) · Accounts of Chemical Research · doi:10.1021/ar040207n · Cited by 295
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Metadata
- Authors
- Iftimie, R., Minary, P., & Tuckerman, M. E.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2005-05-03
- Volume
- 102
- Issue
- 19
- Pages
- 6654-6659
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W1998829408
- Cited by
- 472
- References
- 40
- FWCI
- 4.30
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Iftimie, R., Minary, P., & Tuckerman, M. E. (2005). Ab initio molecular dynamics: Concepts, recent developments, and future trends. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.0500193102
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
