Tunna Baruah - Publications

Affiliations: 
Computational Science University of Texas at El Paso, El Paso, TX, United States 
Area:
Molecular Physics, Computer Science

85 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Yamamoto Y, Salcedo A, Diaz CM, Alam MS, Baruah T, Zope RR. Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA. Physical Chemistry Chemical Physics : Pccp. PMID 32760934 DOI: 10.1039/d0cp02717k  0.52
2020 Sharkas K, Wagle K, Santra B, Akter S, Zope RR, Baruah T, Jackson KA, Perdew JP, Peralta JE. Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America. PMID 32393631 DOI: 10.1073/pnas.1921258117  0.52
2020 Yamamoto Y, Romero S, Baruah T, Zope RR. Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions. The Journal of Chemical Physics. 152: 174112. PMID 32384855 DOI: 10.1063/5.0004738  0.52
2020 Vargas J, Ufondu P, Baruah T, Yamamoto Y, Jackson KA, Zope RR. Importance of self-interaction-error removal in density functional calculations on water cluster anions. Physical Chemistry Chemical Physics : Pccp. PMID 31898696 DOI: 10.1039/c9cp06106a  0.52
2019 Zope RR, Yamamoto Y, Diaz CM, Baruah T, Peralta JE, Jackson KA, Santra B, Perdew JP. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 151: 214108. PMID 31822080 DOI: 10.1063/1.5129533  0.52
2019 Johnson AI, Withanage KPK, Sharkas K, Yamamoto Y, Baruah T, Zope RR, Peralta JE, Jackson KA. The effect of self-interaction error on electrostatic dipoles calculated using density functional theory. The Journal of Chemical Physics. 151: 174106. PMID 31703485 DOI: 10.1063/1.5125205  0.52
2019 Yamamoto Y, Diaz CM, Basurto L, Jackson KA, Baruah T, Zope RR. Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional. The Journal of Chemical Physics. 151: 154105. PMID 31640373 DOI: 10.1063/1.5120532  0.8
2019 Shahi C, Bhattarai P, Wagle K, Santra B, Schwalbe S, Hahn T, Kortus J, Jackson KA, Peralta JE, Trepte K, Lehtola S, Nepal NK, Myneni H, Neupane B, Adhikari S, ... ... Baruah T, et al. Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of Chemical Physics. 150: 174102. PMID 31067878 DOI: 10.1063/1.5087065  0.52
2018 Trepte K, Schwalbe S, Hahn T, Kortus J, Kao DY, Yamamoto Y, Baruah T, Zope RR, Withanage KPK, Peralta JE, Jackson KA. Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. Journal of Computational Chemistry. PMID 30589095 DOI: 10.1002/jcc.25767  0.52
2018 Sharkas K, Li L, Trepte K, Withanage KPK, Joshi RP, Zope RR, Baruah T, Johnson JK, Jackson KA, Peralta JE. Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation. The Journal of Physical Chemistry. A. PMID 30412407 DOI: 10.1021/acs.jpca.8b09940  0.52
2018 Joshi RP, Trepte K, Withanage KPK, Sharkas K, Yamamoto Y, Basurto L, Zope RR, Baruah T, Jackson KA, Peralta JE. Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings. The Journal of Chemical Physics. 149: 164101. PMID 30384709 DOI: 10.1063/1.5050809  0.8
2018 Amerikheirabadi F, Diaz C, Mohan N, Zope RR, Baruah T. A DFT analysis of the ground and charge-transfer excited states of ScN@I-C fullerene coupled with metal-free and zinc-phthalocyanine. Physical Chemistry Chemical Physics : Pccp. PMID 30288541 DOI: 10.1039/c8cp03849j  0.8
2018 Withanage KPK, Trepte K, Peralta JE, Baruah T, Zope R, Jackson KA. On the question of the total energy in the Fermi-Löwdin orbital self-interaction correction method. Journal of Chemical Theory and Computation. PMID 29986131 DOI: 10.1021/acs.jctc.8b00344  0.8
2017 Bhusal S, Lopez JAR, Reveles JU, Baruah T, Zope RR. Electronic and Structural Study of Zn​xS​x [​x = 12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures. The Journal of Physical Chemistry. A. PMID 28418252 DOI: 10.1021/acs.jpca.6b12172  0.52
2016 Pederson MR, Baruah T, Kao DY, Basurto L. Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules. The Journal of Chemical Physics. 144: 164117. PMID 27131541 DOI: 10.1063/1.4947042  0.8
2016 Baruah T, Garnica A, Paggen M, Basurto L, Zope RR. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT. The Journal of Chemical Physics. 144: 144304. PMID 27083718 DOI: 10.1063/1.4944469  0.8
2016 Basurto L, Zope RR, Baruah T. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna Chemical Physics. 469: 1-8. DOI: 10.1016/j.chemphys.2016.02.001  0.8
2015 Zope RR, Bhusal S, Basurto L, Baruah T, Jackson K. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions. The Journal of Chemical Physics. 143: 084306. PMID 26328842 DOI: 10.1063/1.4928079  0.8
2015 Basurto L, Amerikheirabadi F, Zope R, Baruah T. The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (I(h)) fullerenes-Zn-tetraphenyl porphyrin dyads. Physical Chemistry Chemical Physics : Pccp. 17: 5832-9. PMID 25631359 DOI: 10.1039/c4cp04583a  0.8
2015 Reveles JU, Baruah T, Zope RR. Al12Cu superatom as stable building block of ionic salts Journal of Physical Chemistry C. 119: 5129-5137. DOI: 10.1021/jp512261v  0.8
2015 Sherman JB, Moncino K, Baruah T, Wu G, Parkin SR, Purushothaman B, Zope R, Anthony J, Chabinyc ML. Crystalline Alloys of Organic Donors and Acceptors Based on TIPS-Pentacene Journal of Physical Chemistry C. 119: 20823-20832. DOI: 10.1021/acs.jpcc.5b06363  0.8
2015 Pederson MR, Baruah T. Self-Interaction Corrections Within the Fermi-Orbital-Based Formalism Advances in Atomic, Molecular and Optical Physics. 64: 153-170. DOI: 10.1016/bs.aamop.2015.06.005  0.8
2014 Olguin M, Basurto L, Zope RR, Baruah T. The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl-porphyrin-C60 molecular triad. The Journal of Chemical Physics. 140: 204309. PMID 24880282 DOI: 10.1063/1.4876075  0.8
2014 Zamora AY, Reveles JU, Mejia-Olvera R, Baruah T, Zope RR. FeO2/MgO(1 0 0) supported cluster: Computational pursual for a low-cost and low-temperature CO nanocatalyst Chemical Physics Letters. 612: 117-123. DOI: 10.1016/j.cplett.2014.07.061  0.8
2013 Olguin M, Zope RR, Baruah T. Effect of geometrical orientation on the charge-transfer energetics of supramolecular (tetraphenyl)-porphyrin∕C60 dyads. The Journal of Chemical Physics. 138: 074306. PMID 23445008 DOI: 10.1063/1.4790623  0.8
2013 Casillas R, Baruah T, Zope RR. Geometry and electronic structure of neutral and charged B21 clusters Chemical Physics Letters. 557: 15-18. DOI: 10.1016/j.cplett.2012.10.076  0.8
2012 Zope RR, Olguin M, Baruah T. Charge transfer excitations in cofacial fullerene-porphyrin complexes. The Journal of Chemical Physics. 137: 084317. PMID 22938243 DOI: 10.1063/1.4739272  0.8
2012 Baruah T, Olguin M, Zope RR. Charge transfer excited state energies by perturbative delta self consistent field method. The Journal of Chemical Physics. 137: 084316. PMID 22938242 DOI: 10.1063/1.4739269  0.8
2012 Powell BJ, Baruah T, Pederson MR. Equivalence of electron-vibration interaction and charge-induced force variations: A New O(1) approach to an old problem Crystals. 2: 236-247. DOI: 10.3390/cryst2020236  0.8
2012 Hikmat BC, Baruah T, Zope RR. Low-lying planar isomers of neutral and charged B 22 clusters Journal of Physics B: Atomic, Molecular and Optical Physics. 45. DOI: 10.1088/0953-4075/45/22/225101  0.8
2011 Olguin M, Baruah T, Zope RR. Calcium coated B80 fullerene: A study on various coating configurations of B80 Chemical Physics Letters. 514: 66-69. DOI: 10.1016/j.cplett.2011.07.094  0.8
2011 Zope RR, Baruah T. Snub boron nanostructures: Chiral fullerenes, nanotubes and planar sheet Chemical Physics Letters. 501: 193-196. DOI: 10.1016/j.cplett.2010.11.012  0.8
2010 Zope RR, Baruah T, Richardson SL, Pederson MR, Dunlap BI. Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14. The Journal of Chemical Physics. 133: 034301. PMID 20649324 DOI: 10.1063/1.3459056  0.8
2009 Baruah T, Pederson MR. DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60 Molecular Triad. Journal of Chemical Theory and Computation. 5: 834-43. PMID 26609590 DOI: 10.1021/ct900024f  0.8
2009 Wegner D, Yamachika R, Zhang X, Wang Y, Baruah T, Pederson MR, Bartlett BM, Long JR, Crommie MF. Tuning molecule-mediated spin coupling in bottom-up-fabricated vanadium-tetracyanoethylene nanostructures. Physical Review Letters. 103: 087205. PMID 19792757 DOI: 10.1103/PhysRevLett.103.087205  0.8
2009 Zope RR, Baruah T. Dipole polarizability of isovalent carbon and boron cages and fullerenes Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.033410  0.8
2009 Zope RR, Baruah T, Lau KC, Liu AY, Pederson MR, Dunlap BI. Boron fullerenes: From B80 to hole doped boron sheets Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.161403  0.8
2009 Spallanzani N, Rozzi CA, Varsano D, Baruah T, Pederson MR, Manghi F, Rubio A. Photoexcitation of a light-harvesting supramolecular triad: A time-dependent DFT study Journal of Physical Chemistry B. 113: 5345-5349. DOI: 10.1021/jp900820q  0.8
2008 Baruah T, Pederson MR, Zope RR. Vibrational stability and electronic structure of a B80 fullerene Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/PhysRevB.78.045408  0.8
2008 Zope RR, Baruah T, Pederson MR, Dunlap BI. Static dielectric response of icosahedral fullerenes from C60 to C2160 characterized by an all-electron density functional theory Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.115452  0.8
2008 Zope RR, Baruah T, Pederson MR, Dunlap BI. Comparative study of unscreened and screened molecular static linear polarizability in the Hartree-Fock, hybrid-density functional, and density functional models International Journal of Quantum Chemistry. 108: 307-317. DOI: 10.1002/qua.21458  0.8
2007 Zope RR, Baruah T, Pederson MR. Polarizabilities of intermediate sized lithium clusters from density-functional theory Journal of Computational Methods in Sciences and Engineering. 7: 495-505.  0.8
2006 Baruah T, Pederson MR. Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad. The Journal of Chemical Physics. 125: 164706. PMID 17092119 DOI: 10.1063/1.2360265  0.8
2006 Ribas-Arino J, Baruah T, Pederson MR. Toward the control of the magnetic anisotropy of Fe(II) cubes: a DFT study. Journal of the American Chemical Society. 128: 9497-505. PMID 16848487 DOI: 10.1021/ja061518r  0.8
2006 Pederson MR, Anderson WA, Baruah T, Powell BJ. Massively parallel simulations on light-induced charge transfer in molecules Proceedings - Hpcmp Users Group Conference, Ugc 2006. 197-204. DOI: 10.1109/HPCMP-UGC.2006.44  0.8
2006 Richardson SL, Baruah T, Mehl MJ, Pederson MR. Cyclohexamantane (C26H30): First-principles DFT study of a novel diamondoid molecule Diamond and Related Materials. 15: 707-710. DOI: 10.1016/j.diamond.2005.12.043  0.8
2005 Pederson MR, Baruah T, Allen PB, Schmidt C. Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation:  Derivation and Application. Journal of Chemical Theory and Computation. 1: 590-6. PMID 26641679 DOI: 10.1021/ct050061t  0.8
2005 Yu LH, Keane ZK, Ciszek JW, Cheng L, Tour JM, Baruah T, Pederson MR, Natelson D. Kondo resonances and anomalous gate dependence in the electrical conductivity of single-molecule transistors. Physical Review Letters. 95: 256803. PMID 16384491 DOI: 10.1103/PhysRevLett.95.256803  0.8
2005 Ribas-Arino J, Baruah T, Pederson MR. Density-functional study of two Fe4-based single-molecule magnets. The Journal of Chemical Physics. 123: 044303. PMID 16095354 DOI: 10.1063/1.1961367  0.8
2005 Baruah T, Zope RR, Pederson MR. Electronic structure and stability of the As@Ni12@As20 and as cages Clusters and Nano-Assemblies: Physical and Biological Systems: Richmond, Virginia, U.S.a., 10-13 November, 2003. 25-37. DOI: 10.1142/9789812701879_0004  0.8
2005 Baruah T, Pederson MR, Anderson WL. Massively parallel simulation of light harvesting in an organic molecular triad Department of Defense High Performance Computing Modernization Program: Proceedings of the Hpcmp Users Group Conference 2005. 2005: 11-17. DOI: 10.1109/DODUGC.2005.39  0.8
2005 Zope RR, Baruah T, Pederson MR, Dunlap BI. Theoretical infrared, Raman, and optical spectra of the B36 N36 cage Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/PhysRevA.71.025201  0.8
2005 Park K, Pederson MR, Baruah T, Bernstein N, Kortus J, Richardson SL, Del Barco E, Kent AD, Hill S, Dalal NS. Incommensurate transverse anisotropy induced by disorder and spin-orbit-vibron coupling in Mn 12 acetate Journal of Applied Physics. 97. DOI: 10.1063/1.1847851  0.8
2005 Richardson SL, Baruah T, Pederson MR. Searching for the vibrational signatures of the Zn-Zn stretching mode in decamethyldizincocene (Zn2(η5-Cp*)2): The first organometallic compound with a metallic homonuclear Zn-Zn bond Chemical Physics Letters. 415: 141-145. DOI: 10.1016/j.cplett.2005.08.122  0.8
2005 Richardson SL, Baruah T, Mehl MJ, Pederson MR. Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30) Chemical Physics Letters. 403: 83-88. DOI: 10.1016/j.cplett.2004.12.049  0.8
2004 Baruah T, Zope RR, Richardson SL, Pederson MR. Electronic structure, vibrational stability, and predicted infrared-Raman spectra of the As20, As @ Ni12, and As @ Ni12 @ As20 clusters. The Journal of Chemical Physics. 121: 11007-15. PMID 15634050 DOI: 10.1063/1.1803539  0.8
2004 Powell BJ, Baruah T, Bernstein N, Brake K, McKenzie RH, Meredith P, Pederson MR. A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers Journal of Chemical Physics. 120: 8608-8615. PMID 15267788 DOI: 10.1063/1.1690758  0.8
2004 Baruah T, Kortus J, Pederson MR, Wesołowski R, Haraldsen JT, Musfeldt JL, North JM, Zipse D, Dalal NS. Understanding the electronic structure, optical, and vibrational properties of the Fe8Br8 single-molecule magnet Physical Review B - Condensed Matter and Materials Physics. 70: 1-9. DOI: 10.1103/PhysRevB.70.214410  0.8
2004 Jones NO, Beltran MR, Khanna SN, Baruah T, Pederson MR. Hydrogen adsorption and magnetic behavior of Fen and Co n clusters: Controlling the magnetic moment and anisotropy one atom at a time [79] Physical Review B - Condensed Matter and Materials Physics. 70: 1-7. DOI: 10.1103/PhysRevB.70.165406  0.8
2004 Jones NO, Khanna SN, Baruah T, Pederson MR, Zheng WJ, Nilles JM, Bowen KH. Magnetic isomers and local moment distribution in Mn5O and Mn6O clusters Physical Review B - Condensed Matter and Materials Physics. 70. DOI: 10.1103/PhysRevB.70.134422  0.8
2004 Jones NO, Khanna SN, Baruah T, Pederson MR. Classical Stern-Gerlach profiles of Mn5 and Mn6 clusters Physical Review B - Condensed Matter and Materials Physics. 70. DOI: 10.1103/PhysRevB.70.045416  0.8
2004 Park K, Baruah T, Bernstein N, Pederson MR. Second-order transverse magnetic anisotropy induced by disorder in the single-molecule magnet Mn12 Physical Review B - Condensed Matter and Materials Physics. 69. DOI: 10.1103/PhysRevB.69.144426  0.8
2004 Brake K, Powell BJ, McKenzie RH, Pederson MR, Baruah T. First-principle density-functional calculation of the Ramen spectra of BEDT-TTF Journal De Physique. Iv : Jp. 114: 293-295. DOI: 10.1051/jp4:2004114063  0.8
2004 Zope RR, Baruah T, Pederson MR, Dunlap BI. Electronic structure, vibrational stability, infra-red, and Raman spectra of B 24N 24 cages Chemical Physics Letters. 393: 300-304. DOI: 10.1016/j.cplett.2004.06.047  0.8
2004 Baruah T, Pederson MR, Zope RR, Beltrán MR. Stability of Asn [n=4, 8, 20, 28, 32, 36, 60] cage structures Chemical Physics Letters. 387: 476-480. DOI: 10.1016/j.cplett.2004.02.063  0.8
2004 Baruah T, Zope RR, Pederson MR. Molecular structures and vibrations of neutral and anionic CuOx (x=1-3,6) clusters Physical Review a - Atomic, Molecular, and Optical Physics. 69: 232011-232017.  0.8
2003 Baruah T, Zope RR, Richardson SL, Pederson MR. Electronic structure and rebonding in the onionlike As @ Ni12 @ As20 cluster Physical Review B - Condensed Matter and Materials Physics. 68: 2414041-2414044. DOI: 10.1103/PhysRevB.68.241404  0.8
2003 Baruah T, Pederson MR. Density functional study of the conformers of Co4-based single-molecule magnet International Journal of Quantum Chemistry. 93: 324-331. DOI: 10.1002/qua.10491  0.8
2003 Kortus J, Pederson MR, Baruah T, Bernstein N, Hellberg CS. Density functional studies of single molecule magnets Polyhedron. 22: 1871-1876.  0.8
2002 Baruah T, Pederson MR, Lyn ML, Castleman AW. Predicted infrared and Raman spectra for neutral Ti8C12 isomers Physical Review a - Atomic, Molecular, and Optical Physics. 66. DOI: 10.1103/PhysRevA.66.053201  0.8
2002 Kortus J, Baruah T, Pederson MR, Ashman C, Khanna SN. Magnetic moment and anisotropy in FenCom clusters Applied Physics Letters. 80: 4193-4195. DOI: 10.1063/1.1482793  0.8
2002 Baruah T, Pederson MR. Electronic structure and magnetic anisotropy of the [Co4(hmp)4 (CH3OH)4Cl4] molecule Chemical Physics Letters. 360: 144-148. DOI: 10.1016/S0009-2614(02)00824-2  0.8
2002 Baruah T, Pederson MR. Stability, electronic structure, and vibrational modes of the Ti8C12 dimer Physical Review B - Condensed Matter and Materials Physics. 66: 2414041-2414044.  0.8
2002 Kortus J, Baruah T, Bernstein N, Pederson MR. Magnetic ordering, electronic structure, and magnetic anisotropy energy in the high-spin Mn10 single molecule magnet Physical Review B - Condensed Matter and Materials Physics. 66: 924031-924034.  0.8
2002 Pederson MR, Liu AY, Baruah T, Chiuzbǎian S, Neumann M, Kmety CR, Stevenson KL, Ederer D. Electronic structure of the molecule-based magnet Mn[N(CN)2]2 from theory and experiment Physical Review B - Condensed Matter and Materials Physics. 66: 144461-144468.  0.8
2001 Zope RR, Blundell SA, Guet C, Baruah T, Kanhere DG. Density-functional study of electronic structure and related properties of aluminum-doped sodium clusters Physical Review a - Atomic, Molecular, and Optical Physics. 63: 1-8. DOI: 10.1103/PhysRevA.63.043202  0.8
2001 Zope RR, Blundell SA, Baruah T, Kanhere DG. Density functional study of structural and electronic properties of NanMg (1≤n≤12) clusters Journal of Chemical Physics. 115: 2109-2116. DOI: 10.1063/1.1381578  0.8
2001 Zope RR, Baruah T. Conformers of Al13, Al12M, and Al13M (M = Cu, Ag, and Au) clusters and their energetics Physical Review a. Atomic, Molecular, and Optical Physics. 64: 532021-532026.  0.8
2001 Baruah T, Blundell SA, Zope RR. Electronic and structural properties of small clusters of NanAu and NanAg (n = 1 - 10) Physical Review a. Atomic, Molecular, and Optical Physics. 64: 432021-432028.  0.8
2001 Baruah T, Kanhere DG, Zope RR. Topological study of charge densities of impurity doped small Li clusters Physical Review a. Atomic, Molecular, and Optical Physics. 63.  0.8
2000 Baruah T, Zope RR, Kshirsagar A. Full-potential LAPW calculation of magnetic Compton profiles of Ni Physical Review B - Condensed Matter and Materials Physics. 62: 16435-16441. DOI: 10.1103/PhysRevB.62.16435  0.8
1999 Baruah T, Zope RR, Kshirsagar A. Full-potential LAPW calculation of electron momentum density and related properties of Li Physical Review B - Condensed Matter and Materials Physics. 60: 10770-10775.  0.8
1997 Baruah T, Pathak RK, Kshirsagar A. Density-functional approach to one-positron and neutral-atom bound states Physical Review a - Atomic, Molecular, and Optical Physics. 55: 1518-1521.  0.8
1996 Mahamuni S, Bendre BS, Baruah T, Kshirsagar A, Joshi SS, Bedekar AG, Patil SF, Singh P, Maiti K, Sarma DD. Studies on BaO Particles in Nanosize Regime Nanostructured Materials. 7: 557-564. DOI: 10.1016/0965-9773(96)00024-4  0.8
1994 Baruah T, Zope RR, Kshirsagar A, Pathak RK. Positron binding: A positron-density viewpoint. Physical Review. A. 50: 2191-2196. PMID 9911130 DOI: 10.1103/PhysRevA.50.2191  0.8
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