Articles by Mark R. Pederson

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Mark R. Pederson

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Non-collinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets

16 February 2024 by Md Fhokrul Islam and others at

Central Michigan University

Mesoscale and Nanoscale Physics

Comparative Density Functional Theory Study of Magnetic Exchange Coupling in Di-nuclear Transition Metal Complexes

30 March 2023 by Henry Fitzhugh and others

Chemical Physics, Materials Science

Electric control of spin states in frustrated triangular molecular magnets

8 December 2022 by J. Nossa and others

Mesoscale and Nanoscale Physics

Self-Interaction Correction in Water-Ion Clusters

25 December 2020 by Kamal Wagle and others

Chemical Physics

A Multiferroic Molecular Magnetic Qubit

15 October 2019 by Alexander Johnson and others

Materials Science, Atomic and Molecular Clusters

Full self-consistency in Fermi-orbital self-interaction correction

12 April 2017 by Zeng-Hui Yang and others

Computational Physics, Other Condensed Matter

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

24 August 2015 by Torsten Hahn and others

Computational Physics, Materials Science

Practical and Rigorous reduction of the Many-Electron Quantum-Mechanical Coulomb Problem to O(N^(2/3) Storage

27 February 2015 by Mark Pederson

Chemical Physics, Computational Physics

Fermi Orbital Derivatives in Self-Interaction Corrected Density Functional Theory: Applications to Closed Shell Atoms

13 December 2014 by Mark Pederson

Chemical Physics, Atomic Physics

Self Interaction Corrected Density Functional Theory with Unitary Invariance: Applications to Molecules

26 January 2014 by Mark Pederson and others

Materials Science, Chemical Physics

Equilibrium structure and vibrational spectra of sila-adamantane

28 May 2010 by Rajendra Zope and others

Chemical Physics, Atomic and Molecular Clusters

Tuning Molecule-Mediated Spin Coupling in Bottom-Up Fabricated Vanadium-TCNE Nanostructures

2 July 2009 by Daniel Wegner and others

Materials Science

Nanoparticle networks as chemoselective sensing devices

5 February 2009 by Natalya Zimbovskaya and others

Materials Science, Soft Condensed Matter

Negative differential resistance in molecular junctions: The effect of the electrodes electronic structure

22 October 2008 by Natalya Zimbovskaya and Mark Pederson

Materials Science, Soft Condensed Matter

The vibrational stability and electronic structure of B80 fullerene-like cage

19 March 2008 by Tunna Baruah and others

Materials Science

Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory

29 January 2008 by Rajendra Zope and others

Materials Science, Atomic and Molecular Clusters

Polarizabilities of Intermediate Sized Lithium Clusters From Density-Functional Theory

12 November 2007 by Rajendra Zope and others

Materials Science, Atomic and Molecular Clusters

Comparative study of unscreened and screened molecular static linear polarizability in the Hartree-Fock, hybrid-density functional, and density functional models

5 June 2007 by Rajendra Zope and others

Other Condensed Matter, Materials Science

Electronic Structure of ZnO nanowire

29 September 2006 by Xiao Shen and others

Materials Science

Electron-phonon coupling as an order-one problem

8 October 2005 by B. Powell and others

Materials Science, Strongly Correlated Electrons

Towards Structure-Property-Function Relationships for Eumelanin

24 August 2005 by Paul Meredith and others

Biomolecules, Tissues and Organs

Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage

18 January 2005 by Rajendra Zope and others

Atomic and Molecular Clusters, Materials Science

Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules

29 October 2004 by Mark Pederson and others

Other Condensed Matter

Incommensurate Transverse Anisotropy Induced by Disorder and Spin-Orbit-Vibron Coupling in Mn12-acetate

8 September 2004 by Kyungwha Park and others

Materials Science

Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages

6 July 2004 by Rajendra Zope and others

Atomic and Molecular Clusters, Materials Science

Effect of extra electrons on the exchange and magnetic anisotropy in the anionic single-molecule magnet Mn12

4 May 2004 by Kyungwha Park and Mark Pederson

Materials Science

Stability of As_n [n=4, 8, 20, 28, 32, 36, 60] Cage Structures

19 February 2004 by Tunna Baruah and others

Atomic and Molecular Clusters, Materials Science

Molecular structures and vibrations of neutral and anionic CuOx (x = 1-3,6) clusters

19 February 2004 by Tunna Baruah and others at

Naval Research Laboratory

Atomic and Molecular Clusters, Other Condensed Matter

Second-order transverse magnetic anisotropy induced by disorders in the single-molecule magnet Mn12

10 December 2003 by Kyungwha Park and others

Materials Science

Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster

18 November 2003 by Tunna Baruah and others at

Georgetown University

Materials Science, Atomic and Molecular Clusters

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Materials Science Chemical Physics Atomic and Molecular Clusters Computational Physics Other Condensed Matter Mesoscale and Nanoscale Physics Soft Condensed Matter Atomic Physics Quantum Physics Strongly Correlated Electrons Superconductivity Biomolecules Tissues and Organs Materials Theory Condensed Matter