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Mark R Pederson
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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
259571992
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
10441993
Infrared intensities and Raman-scattering activities within density-functional theory
D Porezag, MR Pederson
Physical Review B 54 (11), 7830, 1996
8131996
Nanocapillarity in fullerene tubules
MR Pederson, JQ Broughton
Physical Review Letters 69 (18), 2689, 1992
5641992
Variational mesh for quantum-mechanical simulations
MR Pederson, KA Jackson
Physical Review B 41 (11), 7453, 1990
5631990
Accurate forces in a local-orbital approach to the local-density approximation
K Jackson, MR Pederson
Physical Review B 42 (6), 3276, 1990
4771990
Magnetic anisotropy barrier for spin tunneling in Mn 12 O 12 molecules
MR Pederson, SN Khanna
Physical Review B 60 (13), 9566, 1999
3851999
Optimization of Gaussian basis sets for density-functional calculations
D Porezag, MR Pederson
Physical Review A 60 (4), 2840, 1999
3531999
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
3522006
Hamiltonian of the Spin System from First-Principles Density-Functional Calculations
J Kortus, CS Hellberg, MR Pederson
Physical review letters 86 (15), 3400, 2001
2912001
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
2731984
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
2701999
Designer magnetic superatoms
JU Reveles, PA Clayborne, AC Reber, SN Khanna, K Pradhan, P Sen, ...
Nature Chemistry 1 (4), 310-315, 2009
2572009
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
2502014
Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules
MR Pederson, AA Quong
Physical Review B 46 (20), 13584, 1992
2271992
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
2191985
Pseudoenergies for simulations on metallic systems
MR Pederson, KA Jackson
Physical Review B 43 (9), 7312, 1991
2161991
Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules
DC Patton, DV Porezag, MR Pederson
Physical Review B 55 (12), 7454, 1997
2021997
Electron transport through molecular junctions
NA Zimbovskaya, MR Pederson
Physics Reports 509 (1), 1-87, 2011
1942011
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
1872004
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