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
26196 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
1063 1993 Infrared intensities and Raman-scattering activities within density-functional theory D Porezag, MR Pederson
Physical Review B 54 (11), 7830, 1996
815 1996 Nanocapillarity in fullerene tubules MR Pederson, JQ Broughton
Physical Review Letters 69 (18), 2689, 1992
566 1992 Variational mesh for quantum-mechanical simulations MR Pederson, KA Jackson
Physical Review B 41 (11), 7453, 1990
565 1990 Accurate forces in a local-orbital approach to the local-density approximation K Jackson, MR Pederson
Physical Review B 42 (6), 3276, 1990
479 1990 Magnetic anisotropy barrier for spin tunneling in Mn 12 O 12 molecules MR Pederson, SN Khanna
Physical Review B 60 (13), 9566, 1999
387 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
356 2006 Optimization of Gaussian basis sets for density-functional calculations D Porezag, MR Pederson
Physical Review A 60 (4), 2840, 1999
355 1999 Hamiltonian of the J Kortus, CS Hellberg, MR Pederson
Physical review letters 86 (15), 3400, 2001
293 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
276 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
270 1999 Designer magnetic superatoms JU Reveles, PA Clayborne, AC Reber, SN Khanna, K Pradhan, P Sen, ...
Nature Chemistry 1 (4), 310-315, 2009
259 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
252 2014 Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules MR Pederson, AA Quong
Physical Review B 46 (20), 13584, 1992
228 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
221 1985 Pseudoenergies for simulations on metallic systems MR Pederson, KA Jackson
Physical Review B 43 (9), 7312, 1991
217 1991 Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules DC Patton, DV Porezag, MR Pederson
Physical Review B 55 (12), 7454, 1997
203 1997 Electron transport through molecular junctions NA Zimbovskaya, MR Pederson
Physics Reports 509 (1), 1-87, 2011
195 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 UniversityПодтвержден адрес электронной почты в домене vcu.edu
