Tunna Baruah

发表

Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation: Derivation and Application.

Mark R Pederson, Tunna Baruah, Philip B Allen, 2005, Journal of chemical theory and computation.

Assessment of SCAN and regularized SCAN functional with and without self-interaction correction

Tunna Baruah, Alan Salcedo, Yoh Yamamoto, 2020 .

Table of Contents HPCMP Users' Group Conference — 2005

Marco Buongiorno Nardelli, Tunna Baruah, Mark R. Pederson, 2005 .

Polarizabilities of intermediate sized lithium clusters from density-functional theory

Tunna Baruah, Mark R. Pederson, Rajendra R. Zope, 2007, J. Comput. Methods Sci. Eng..

Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction

Koblar A. Jackson, Tunna Baruah, Sebastian Schwalbe, 2018, J. Comput. Chem..

Theoretical and Computational Modeling of Magnetically Ordered Molecules & Electronic Nano-Transport of Spins: State of Art and Unanswered Questions : Workshop

Tunna Baruah, 2015 .

Stretched or noded orbital densities and self-interaction correction in density functional theory.

Susi Lehtola, Tunna Baruah, Sebastian Schwalbe, 2019, The Journal of chemical physics.

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method.

Tunna Baruah, Kai Trepte, Juan E Peralta, 2018, Journal of chemical theory and computation.

Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules.

Mark R Pederson, Tunna Baruah, Der-You Kao, 2016, The Journal of chemical physics.

Incommensurate transverse anisotropy induced by disorder and spin-orbit-vibron coupling in Mn12 acetate

Tunna Baruah, Noam Bernstein, Jens Kortus, 2005 .

Magnetic ordering, electronic structure, and magnetic anisotropy energy in the high-spin Mn 10 single molecule magnet

Tunna Baruah, Jens Kortus, Mark R. Pederson, 2002 .

Electronic structure of the molecule-based magnet Mn[N(CN)2]2 from theory and experiment

Tunna Baruah, Mark R. Pederson, D. L. Ederer, 2002 .

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.

Tunna Baruah, Kai Trepte, Juan E Peralta, 2018, The Journal of chemical physics.

Density functional studies of single molecule magnets

Tunna Baruah, Noam Bernstein, Jens Kortus, 2003 .

Electronic structure and magnetic anisotropy of the [Co 4(hmp) 4(CH 3OH) 4Cl 4] molecule

Tunna Baruah, Mark R. Pederson, 2002 .

Understanding the electronic structure, optical, and vibrational properties of the Fe 8 Br 8 single-molecule magnet

Tunna Baruah, Jens Kortus, Mark R. Pederson, 2004 .