المؤلفون: Priyanka B. Shukla, Prakash Mishra, Tunna Baruah, Rajendra R. Zope, Koblar A. Jackson, J. Karl Johnson

المصدر: The Journal of Physical Chemistry A. 127:1750-1759

مصطلحات موضوعية: Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::fcc1e9a0218da60468edb42759462144
https://doi.org/10.1021/acs.jpca.2c07894

المؤلفون: Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B. Nguyen, Juan E. Peralta, Tunna Baruah, Rajendra R. Zope

المصدر: The Journal of Physical Chemistry A. 126:1923-1935

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, Physics::Atomic and Molecular Clusters, FOS: Physical sciences, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c5a8fd1806eba2fa9419540b63d36ab
https://doi.org/10.1021/acs.jpca.1c10354

المؤلفون: Rubyann Olmos, Po-Hao Chang, Prakash Mishra, Rajendra R. Zope, Tunna Baruah, Yu Liu, Cedomir Petrovic, Srinivasa R. Singamaneni

المصدر: The Journal of Physical Chemistry C.

مصطلحات موضوعية: General Energy, Physical and Theoretical Chemistry, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::071114171e490f9a4107877ab3b6c189
https://doi.org/10.1021/acs.jpcc.3c01091

المؤلفون: Peter Ufondu, Po-Hao Chang, Tunna Baruah, Rajendra R. Zope

المصدر: The Journal of Chemical Physics. 158

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ed6c9ca3c0180004255e345be4b5e0f5
https://doi.org/10.1063/5.0139728

المؤلفون: Jorge A. Vargas, Tunna Baruah, Sharmin Akter, Juan E. Peralta, Kamal Sharkas, Koblar A. Jackson, Rajendra R. Zope

المصدر: Physical Chemistry Chemical Physics. 23:18678-18685

مصطلحات موضوعية: Physics, Condensed Matter::Materials Science, Generalized gradient, Reference data (financial markets), Physics::Atomic and Molecular Clusters, Benchmark (computing), General Physics and Astronomy, Statistical physics, Physics::Chemical Physics, Physical and Theoretical Chemistry, Spin density, Space (mathematics), Scaling

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ec4dd7f1aa8e5bf652e226b6110ca36
https://doi.org/10.1039/d0cp06512a

المؤلفون: Rubyann Olmos, Shamsul Alam, Po-Hao Chang, Kinjal Gandha, Ikenna C. Nlebedim, Andrew Cole, Fazel Tafti, Rajendra R. Zope, Srinivasa R. Singamaneni

مصطلحات موضوعية: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Mechanics of Materials, Mechanical Engineering, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Materials Chemistry, Metals and Alloys, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88e67cc4d23ac1a87e3adff782c1f934
http://arxiv.org/abs/2112.00233

المؤلفون: Nathan, Episcopo, Po-Hao, Chang, Thomas W, Heitmann, Kinley, Wangmo, James, McKamey Guthrie, Magdalena, Fitta, Ryan A, Klein, Narayan, Poudel, Krzysztof, Gofryk, Rajendra R, Zope, Craig M, Brown, Harikrishnan S, Nair

المصدر: Journal of physics. Condensed matter : an Institute of Physics journal. 33(37)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::a1f837f47e8cdd7617cd4b66821842ee
https://pubmed.ncbi.nlm.nih.gov/34171852

المؤلفون: Tunna Baruah, Sharmin Akter, Rajendra R. Zope, Yoh Yamamoto

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, Condensed Matter - Materials Science, 010304 chemical physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, Pentacene, Dipole, chemistry.chemical_compound, chemistry, Ionization, Physics - Chemical Physics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Molecule, Limit (mathematics), Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccf0377daf3b58cab399049f541cbf83
http://arxiv.org/abs/2103.05063

المؤلفون: Rajendra R. Zope, Carlos Diaz, Qimen Xu, Phanish Suryanarayana, Tunna Baruah, John E. Pask

المصدر: The Journal of chemical physics. 154(8)

مصطلحات موضوعية: Physics, Condensed Matter - Materials Science, 010304 chemical physics, Gaussian, General Physics and Astronomy, 010402 general chemistry, Space (mathematics), 01 natural sciences, 0104 chemical sciences, Computational physics, symbols.namesake, Atomic orbital, Physics - Chemical Physics, Ionization, 0103 physical sciences, Convergence (routing), Physics::Atomic and Molecular Clusters, symbols, Physical and Theoretical Chemistry, Scaling, Fermi Gamma-ray Space Telescope

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e08bbfefccab6b1d683706f34ab7c82b
https://pubmed.ncbi.nlm.nih.gov/33639752

المؤلفون: Tunna Baruah, Yoh Yamamoto, Rajendra R. Zope, Selim Romero

المصدر: Physical chemistry chemical physics : PCCP. 23(3)

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, Condensed Matter - Materials Science, Work (thermodynamics), 010304 chemical physics, Scale (ratio), Binding energy, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Physics and Astronomy, Kinetic energy, 01 natural sciences, Physics - Chemical Physics, 0103 physical sciences, Cluster (physics), Statistical physics, Water cluster, Physical and Theoretical Chemistry, Local-density approximation, 010306 general physics, Scaling

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bbcb001b877118584c21ce7036c6d99
https://pubmed.ncbi.nlm.nih.gov/33459302

المؤلفون: Kushantha Withanage, Tunna Baruah, John P. Perdew, Juan E. Peralta, Puskar Bhattarai, Koblar A. Jackson, Rajendra R. Zope

المصدر: The Journal of chemical physics. 154(2)

مصطلحات موضوعية: Physics, Work (thermodynamics), 010304 chemical physics, General Physics and Astronomy, Charge density, Electron, 010402 general chemistry, Space (mathematics), 01 natural sciences, 0104 chemical sciences, Dipole, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Point (geometry), Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Scaling

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::062cd821b410bd7aa6f104230a9b2b6c
https://pubmed.ncbi.nlm.nih.gov/33445898

المؤلفون: Tunna Baruah, Sharmin Akter, Rajendra R. Zope, Yoh Yamamoto, Carlos Diaz, Koblar A. Jackson

المصدر: The Journal of chemical physics. 153(16)

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, Condensed Matter - Materials Science, 010304 chemical physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Physics and Astronomy, 010402 general chemistry, Kinetic energy, 01 natural sciences, 0104 chemical sciences, Condensed Matter::Materials Science, Dipole, Coupled cluster, Physics - Chemical Physics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Cluster (physics), Density ratio, Physical and Theoretical Chemistry, Atomic physics, Ionization energy, Eigenvalues and eigenvectors, Energy functional

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b8b4a2947cb925eeaddc532c9a0f65b
https://pubmed.ncbi.nlm.nih.gov/33138422

المؤلفون: Alan Salcedo, Rajendra R. Zope, Tunna Baruah, Shamsul Alam, Yoh Yamamoto, Carlos Diaz

المصدر: Physical chemistry chemical physics : PCCP. 22(32)

مصطلحات موضوعية: Physics, 010304 chemical physics, Infrared, General Physics and Astronomy, 01 natural sciences, Dissociation (chemistry), Computational physics, Numerical integration, Regularization (physics), Ionization, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Molecule, Physical and Theoretical Chemistry, 010306 general physics, Fermi gas, Scaling

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b46e2335c42419136d554b8eb6d80b28
https://pubmed.ncbi.nlm.nih.gov/32760934

المؤلفون: Kamal Wagle, Rajendra R. Zope, Kamal Sharkas, Tunna Baruah, John P. Perdew, Sharmin Akter, Juan E. Peralta, Biswajit Santra, Koblar A. Jackson

المصدر: Proc Natl Acad Sci U S A

مصطلحات موضوعية: Physics, Multidisciplinary, Correction method, Mean squared error, Hydrogen bond, Binding energy, Physical Sciences, Molecule, Local-density approximation, Gauge (firearms), Molecular physics, Energy (signal processing)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::534b040f1903ca1328134cd51f341c3e
https://pubmed.ncbi.nlm.nih.gov/32393631

المؤلفون: Tunna Baruah, Koblar A. Jackson, Yoh Yamamoto, Der‐You Kao, Sebastian Schwalbe, Jens Kortus, Rajendra R. Zope, Torsten Hahn, Kai Trepte, Kushantha Withanage, Juan E. Peralta

المصدر: Journal of Computational Chemistry. 40:820-825

مصطلحات موضوعية: Physics, Work (thermodynamics), 010304 chemical physics, Analytical expressions, Finite difference, General Chemistry, 010402 general chemistry, Energy minimization, 01 natural sciences, Small set, 0104 chemical sciences, Term (time), Computational Mathematics, Classical mechanics, 0103 physical sciences, Density functional theory, Fermi Gamma-ray Space Telescope

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::629330733a7438babd630c510dd8c925
https://doi.org/10.1002/jcc.25767

المؤلفون: Kai Trepte, Tunna Baruah, Kushantha Withanage, Juan E. Peralta, Koblar A. Jackson, Rajendra R. Zope

المصدر: Journal of Chemical Theory and Computation. 14:4122-4128

مصطلحات موضوعية: Physics, Correction method, 010304 chemical physics, 01 natural sciences, Computer Science Applications, Formalism (philosophy of mathematics), Atomic orbital, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Molecule, Density functional theory, Atomic number, Physical and Theoretical Chemistry, Atomic physics, Total energy, 010306 general physics, Fermi Gamma-ray Space Telescope

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86202eb1e634969cfa584f1c3eea1285
https://doi.org/10.1021/acs.jctc.8b00344

المؤلفون: Rajendra R. Zope, Manoj K. Harbola

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://arxiv.org/pdf/physics/9906046v1.pdf.

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.262.1616; http://arxiv.org/pdf/physics/9906046v1.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.262.1616
http://arxiv.org/pdf/physics/9906046v1.pdf

المؤلفون: Cambridge Cb Az, Rajendra R. Zope, Tunna Baruah, Mark R. Pederson

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://arxiv.org/pdf/0706.0555v2.pdf.

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.250.9616; http://arxiv.org/pdf/0706.0555v2.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.250.9616
http://arxiv.org/pdf/0706.0555v2.pdf

المؤلفون: Neetha Mohan, Tunna Baruah, Fatemeh Amerikheirabadi, Rajendra R. Zope, Carlos Diaz

المصدر: Physical Chemistry Chemical Physics. 20:25841-25848

مصطلحات موضوعية: Materials science, Fullerene, Organic solar cell, Binding energy, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Molecular physics, 0104 chemical sciences, Dipole, Excited state, Endohedral fullerene, Physical and Theoretical Chemistry, Ionization energy, 0210 nano-technology, Ground state

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a0168301eca388bb23cec192a8bfe0b5
https://doi.org/10.1039/c8cp03849j

المؤلفون: Rajendra R. Zope A, Tunna Baruah B, C Mark R. Pederson C, Brett I. Dunlap D

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://arxiv.org/pdf/physics/0407031v1.pdf.

مصطلحات موضوعية: Key words, boron nitride, nanotubes, cages, fullerene, infra-red, ionization

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.285.8249; http://arxiv.org/pdf/physics/0407031v1.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.285.8249
http://arxiv.org/pdf/physics/0407031v1.pdf