Advanced Chemical Physics Studies

Most cited papers

1. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis setPhysical review. B, Condensed matter · 1996 · 124,084 citations
2. Accurate and simple analytic representation of the electron-gas correlation energyPhysical review. B, Condensed matter · 1992 · 25,206 citations
3. Hybrid functionals based on a screened Coulomb potentialThe Journal of Chemical Physics · 2003 · 19,755 citations
4. GROMACS: Fast, flexible, and freeJournal of Computational Chemistry · 2005 · 19,704 citations
5. Theory of SuperconductivityPhysical Review · 1957 · 13,234 citations
6. ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SBJournal of Chemical Theory and Computation · 2015 · 11,600 citations
7. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsJournal of the American Chemical Society · 1992 · 10,667 citations
8. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionalsPhysical review. B, Condensed matter · 1999 · 8,403 citations
9. High-precision sampling for Brillouin-zone integration in metalsPhysical review. B, Condensed matter · 1989 · 7,874 citations
10. Advanced capabilities for materials modelling with Q uantum ESPRESSOJournal of Physics Condensed Matter · 2017 · 7,834 citations
11. Generalized gradient approximation for the exchange-correlation hole of a many-electron systemPhysical review. B, Condensed matter · 1996 · 6,913 citations
12. Self-consistent-charge density-functional tight-binding method for simulations of complex materials propertiesPhysical review. B, Condensed matter · 1998 · 4,215 citations
13. Strongly Constrained and Appropriately Normed Semilocal Density FunctionalPhysical Review Letters · 2015 · 3,715 citations
14. Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalismPhysical review. B, Solid state · 1976 · 3,682 citations
15. Ab initio molecular simulations with numeric atom-centered orbitalsComputer Physics Communications · 2009 · 2,984 citations
16. A complete basis set model chemistry. VI. Use of density functional geometries and frequenciesThe Journal of Chemical Physics · 1999 · 2,755 citations
17. Oxidation energies of transition metal oxides within the GGA + U frameworkPhysical Review B · 2006 · 2,743 citations