| Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, ... Physical review B 46 (11), 6671, 1992 | 25396 | 1992 |
| Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, ... Physical Review B 48 (7), 4978, 1993 | 998 | 1993 |
| Infrared intensities and Raman-scattering activities within density-functional theory D Porezag, MR Pederson Physical Review B 54 (11), 7830, 1996 | 783 | 1996 |
| Nanocapillarity in fullerene tubules MR Pederson, JQ Broughton Physical Review Letters 69 (18), 2689, 1992 | 563 | 1992 |
| Variational mesh for quantum-mechanical simulations MR Pederson, KA Jackson Physical Review B 41 (11), 7453, 1990 | 557 | 1990 |
| Accurate forces in a local-orbital approach to the local-density approximation K Jackson, MR Pederson Physical Review B 42 (6), 3276, 1990 | 473 | 1990 |
| Magnetic anisotropy barrier for spin tunneling in Mn 12 O 12 molecules MR Pederson, SN Khanna Physical Review B 60 (13), 9566, 1999 | 384 | 1999 |
| Optimization of Gaussian basis sets for density-functional calculations D Porezag, MR Pederson Physical Review A 60 (4), 2840, 1999 | 350 | 1999 |
| Towards structure–property–function relationships for eumelanin P Meredith, BJ Powell, J Riesz, SP Nighswander-Rempel, MR Pederson, ... Soft Matter 2 (1), 37-44, 2006 | 347 | 2006 |
| Hamiltonian of the Spin System from First-Principles Density-Functional Calculations J Kortus, CS Hellberg, MR Pederson Physical review letters 86 (15), 3400, 2001 | 289 | 2001 |
| Local‐density Hartree–Fock theory of electronic states of molecules with self‐interaction correction MR Pederson, RA Heaton, CC Lin The Journal of chemical physics 80 (5), 1972-1975, 1984 | 270 | 1984 |
| Raman-active modes of a− GeSe 2 and a− GeS 2: A first-principles study K Jackson, A Briley, S Grossman, DV Porezag, MR Pederson Physical Review B 60 (22), R14985, 1999 | 267 | 1999 |
| Designer magnetic superatoms JU Reveles, PA Clayborne, AC Reber, SN Khanna, K Pradhan, P Sen, ... Nature Chemistry 1 (4), 310-315, 2009 | 254 | 2009 |
| Communication: Self-interaction correction with unitary invariance in density functional theory MR Pederson, A Ruzsinszky, JP Perdew The Journal of Chemical Physics 140 (12), 2014 | 239 | 2014 |
| Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules MR Pederson, AA Quong Physical Review B 46 (20), 13584, 1992 | 227 | 1992 |
| Density‐functional theory with self‐interaction correction: Application to the lithium moleculea) MR Pederson, RA Heaton, CC Lin The Journal of chemical physics 82 (6), 2688-2699, 1985 | 216 | 1985 |
| Pseudoenergies for simulations on metallic systems MR Pederson, KA Jackson Physical Review B 43 (9), 7312, 1991 | 214 | 1991 |
| Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules DC Patton, DV Porezag, MR Pederson Physical Review B 55 (12), 7454, 1997 | 199 | 1997 |
| Electron transport through molecular junctions NA Zimbovskaya, MR Pederson Physics Reports 509 (1), 1-87, 2011 | 192 | 2011 |
| A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers BJ Powell, T Baruah, N Bernstein, K Brake, RH McKenzie, P Meredith, ... The Journal of chemical physics 120 (18), 8608-8615, 2004 | 185 | 2004 |
Shiv N KhannaCommonwealth Professor, Virginia Commonwealth UniversityVerified email at vcu.edu
