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
25884 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
1033 1993 Infrared intensities and Raman-scattering activities within density-functional theory D Porezag, MR Pederson
Physical Review B 54 (11), 7830, 1996
810 1996 Nanocapillarity in fullerene tubules MR Pederson, JQ Broughton
Physical Review Letters 69 (18), 2689, 1992
564 1992 Variational mesh for quantum-mechanical simulations MR Pederson, KA Jackson
Physical Review B 41 (11), 7453, 1990
562 1990 Accurate forces in a local-orbital approach to the local-density approximation K Jackson, MR Pederson
Physical Review B 42 (6), 3276, 1990
475 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
353 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
352 2006 Hamiltonian of the J Kortus, CS Hellberg, MR Pederson
Physical review letters 86 (15), 3400, 2001
291 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
273 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
269 1999 Designer magnetic superatoms JU Reveles, PA Clayborne, AC Reber, SN Khanna, K Pradhan, P Sen, ...
Nature Chemistry 1 (4), 310-315, 2009
257 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
250 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
219 1985 Pseudoenergies for simulations on metallic systems MR Pederson, KA Jackson
Physical Review B 43 (9), 7312, 1991
216 1991 Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules DC Patton, DV Porezag, MR Pederson
Physical Review B 55 (12), 7454, 1997
202 1997 Electron transport through molecular junctions NA Zimbovskaya, MR Pederson
Physics Reports 509 (1), 1-87, 2011
193 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
187 2004 
Shiv N KhannaCommonwealth Professor, Virginia Commonwealth UniversityEmail verificata su vcu.edu
