Artículos de revistas sobre el tema "Electronic Structure Calculations - Computational Methods"
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Wang, Lin-Wang. "Novel Computational Methods for Nanostructure Electronic Structure Calculations". Annual Review of Physical Chemistry 61, n.º 1 (marzo de 2010): 19–39. http://dx.doi.org/10.1146/annurev.physchem.012809.103344.
Texto completoZhang, Xin, Jinwei Zhu, Zaiwen Wen y Aihui Zhou. "Gradient Type Optimization Methods For Electronic Structure Calculations". SIAM Journal on Scientific Computing 36, n.º 3 (enero de 2014): C265—C289. http://dx.doi.org/10.1137/130932934.
Texto completoRichie, D. A., P. von Allmen, K. Hess y Richard M. Martin. "Electronic Structure Calculations Using An Adaptive Wavelet Basis". VLSI Design 8, n.º 1-4 (1 de enero de 1998): 159–63. http://dx.doi.org/10.1155/1998/62853.
Texto completoBarettin, D., S. Madsen, B. Lassen y M. Willatzen. "Computational Methods for Electromechanical Fields in Self-Assembled Quantum Dots". Communications in Computational Physics 11, n.º 3 (marzo de 2012): 797–830. http://dx.doi.org/10.4208/cicp.111110.110411a.
Texto completoZeng, Xiongzhi, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li y Jinlong Yang. "Computational characterization of nanosystems". Chinese Journal of Chemical Physics 35, n.º 1 (febrero de 2022): 1–15. http://dx.doi.org/10.1063/1674-0068/cjcp2111233.
Texto completoBligaard, Thomas, Martin P. Andersson, Karsten W. Jacobsen, Hans L. Skriver, Claus H. Christensen y Jens K. Nørskov. "Electronic-Structure-Based Design of Ordered Alloys". MRS Bulletin 31, n.º 12 (diciembre de 2006): 986–90. http://dx.doi.org/10.1557/mrs2006.225.
Texto completoPototschnig, Johann V., Kenneth G. Dyall, Lucas Visscher y André Severo Pereira Gomes. "Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations". Physical Chemistry Chemical Physics 23, n.º 39 (2021): 22330–43. http://dx.doi.org/10.1039/d1cp03701c.
Texto completoStöhr, Martin, Troy Van Voorhis y Alexandre Tkatchenko. "Theory and practice of modeling van der Waals interactions in electronic-structure calculations". Chemical Society Reviews 48, n.º 15 (2019): 4118–54. http://dx.doi.org/10.1039/c9cs00060g.
Texto completoBreczko, T., V. Barkaline y J. Tamuliene. "INVESTIGATION OF GEOMETRIC AND ELECTRONIC STRUCTURES OF HEUSLER ALLOYS: CUBIC AND TETRAGONAL LATTICES". EPH - International Journal of Applied Science 6, n.º 1 (27 de marzo de 2020): 1–5. http://dx.doi.org/10.53555/eijas.v6i1.102.
Texto completoFujiki, Ryo, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano y Norio Yoshida. "Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models". J 4, n.º 4 (10 de diciembre de 2021): 849–64. http://dx.doi.org/10.3390/j4040058.
Texto completoBao, Gang, Guanghui Hu y Di Liu. "Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation". Communications in Computational Physics 19, n.º 1 (enero de 2016): 1–23. http://dx.doi.org/10.4208/cicp.190115.200715a.
Texto completoGao, Weiwei, Linda Hung, Serdar Ogut y James R. Chelikowsky. "The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations". Physical Chemistry Chemical Physics 20, n.º 28 (2018): 19188–94. http://dx.doi.org/10.1039/c8cp02377h.
Texto completoPerrella, Fulvio, Federico Coppola, Nadia Rega y Alessio Petrone. "An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning". Molecules 28, n.º 8 (12 de abril de 2023): 3411. http://dx.doi.org/10.3390/molecules28083411.
Texto completoGibbs, Josh, Alberto Otero de la Roza, Adam Johan Bergren y Gino A. DiLabio. "Interpretation of molecular device transport calculations". Canadian Journal of Chemistry 94, n.º 12 (diciembre de 2016): 1022–27. http://dx.doi.org/10.1139/cjc-2016-0279.
Texto completoBeran, Gregory. "Modeling molecular crystals with fragment-based electronic structure techniques". Acta Crystallographica Section A Foundations and Advances 70, a1 (5 de agosto de 2014): C1616. http://dx.doi.org/10.1107/s2053273314083831.
Texto completoSaßnick, Holger-Dietrich y Caterina Cocchi. "Exploring cesium–tellurium phase space via high-throughput calculations beyond semi-local density-functional theory". Journal of Chemical Physics 156, n.º 10 (14 de marzo de 2022): 104108. http://dx.doi.org/10.1063/5.0082710.
Texto completoSlipokurov, V. A., P. P. Korniychuk y A. V. Zinovchuk. "A method for fast calculating the electronic states in 2D quantum structures based on AIIIBV nitrides". Semiconductor Physics, Quantum Electronics and Optoelectronics 26, n.º 2 (26 de junio de 2023): 165–72. http://dx.doi.org/10.15407/spqeo26.02.165.
Texto completoKhoromskaia, Venera. "Black-Box Hartree–Fock Solver by Tensor Numerical Methods". Computational Methods in Applied Mathematics 14, n.º 1 (1 de enero de 2014): 89–111. http://dx.doi.org/10.1515/cmam-2013-0023.
Texto completoDrougas, Evangelos y Agnie M. Kosmas. "Computational investigation of isomeric and conformeric structures of methyl iodoperoxide". Canadian Journal of Chemistry 83, n.º 1 (1 de enero de 2005): 9–15. http://dx.doi.org/10.1139/v04-156.
Texto completoAnaya-Morales, A. y F. Delgado. "Enquiring Electronic Structure Using Quantum Computers: Hands on Qiskit". Journal of Physics: Conference Series 2448, n.º 1 (1 de febrero de 2023): 012014. http://dx.doi.org/10.1088/1742-6596/2448/1/012014.
Texto completoEpifanovsky, Evgeny, Michael Wormit, Tomasz Kuś, Arie Landau, Dmitry Zuev, Kirill Khistyaev, Prashant Manohar, Ilya Kaliman, Andreas Dreuw y Anna I. Krylov. "New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations". Journal of Computational Chemistry 34, n.º 26 (10 de julio de 2013): 2293–309. http://dx.doi.org/10.1002/jcc.23377.
Texto completoAlbaitai, Asmaa y Saifaldeen M. Abdalhadi. "Modelling technique trend (interatomic potential) to study the mineral surfaces: Review". Samarra Journal of Pure and Applied Science 2, n.º 3 (22 de septiembre de 2021): 62–73. http://dx.doi.org/10.54153/sjpas.2020.v2i3.99.
Texto completoRaja, G., K. Saravanan y S. Sivakumar. "Molecular and Electronic Structure of 1-Naphtol : Ab Initio Molecular Orbital and Density Functional Study". Applied Mechanics and Materials 110-116 (octubre de 2011): 1862–69. http://dx.doi.org/10.4028/www.scientific.net/amm.110-116.1862.
Texto completoMuchall, Heidi M., Nick H. Werstiuk, Jiangong Ma, Thomas T. Tidwell y Kuangsen Sung. "Conformational behavior and electronic structure of silylketenes studied with quantum chemical calculations and photoelectron spectroscopy". Canadian Journal of Chemistry 75, n.º 12 (1 de diciembre de 1997): 1851–61. http://dx.doi.org/10.1139/v97-618.
Texto completoKirchner-Hall, Nicole E., Wayne Zhao, Yihuang Xiong, Iurii Timrov y Ismaila Dabo. "Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps". Applied Sciences 11, n.º 5 (8 de marzo de 2021): 2395. http://dx.doi.org/10.3390/app11052395.
Texto completoMalcherek, Thomas, Markus Borowski y Anne Bosenick. "Structure and phase transitions of CaTaOAlO4". Journal of Applied Crystallography 37, n.º 1 (17 de enero de 2004): 117–22. http://dx.doi.org/10.1107/s002188980302689x.
Texto completoPaolone, Annalisa y Sergio Brutti. "Comparison of the Performances of Different Computational Methods to Calculate the Electrochemical Stability of Selected Ionic Liquids". Materials 14, n.º 12 (10 de junio de 2021): 3221. http://dx.doi.org/10.3390/ma14123221.
Texto completoStefaniu, Amalia, Valeria Gabriela Savoiu, Irina Lupescu y Olga Iulian. "Computational study on 3D structure of L-aspartic acid and L-glutamic acid: molecular descriptors and properties". Ovidius University Annals of Chemistry 27, n.º 1 (1 de junio de 2016): 48–52. http://dx.doi.org/10.1515/auoc-2016-0012.
Texto completoMihm, Tina N., Tobias Schäfer, Sai Kumar Ramadugu, Laura Weiler, Andreas Grüneis y James J. Shepherd. "A shortcut to the thermodynamic limit for quantum many-body calculations of metals". Nature Computational Science 1, n.º 12 (diciembre de 2021): 801–8. http://dx.doi.org/10.1038/s43588-021-00165-1.
Texto completoRedfern, Simon A. T. "Advances in computer modelling of mineral properties". Mineralogical Magazine 59, n.º 397 (diciembre de 1995): 585–87. http://dx.doi.org/10.1180/minmag.1995.059.397.01.
Texto completoRodrigues, Edson Silvio Batista, Isaac Yves Lopes de Macêdo, Larissa Lesley da Silva Lima, Douglas Vieira Thomaz, Carlos Eduardo Peixoto da Cunha, Mayk Teles de Oliveira, Nara Ballaminut et al. "Electrochemical Characterization of Central Action Tricyclic Drugs by Voltammetric Techniques and Density Functional Theory Calculations". Pharmaceuticals 12, n.º 3 (1 de agosto de 2019): 116. http://dx.doi.org/10.3390/ph12030116.
Texto completoWIJESEKERA, NIMAL, GUOGANG FENG y THOMAS L. BECK. "MULTISCALE ALGORITHMS FOR EIGENVALUE PROBLEMS". Journal of Theoretical and Computational Chemistry 02, n.º 04 (diciembre de 2003): 553–61. http://dx.doi.org/10.1142/s0219633603000665.
Texto completoHarbury, Henry K. y Wolfgang Porod. "Parallel Computation for Electronic Waves in Quantum Corrals". VLSI Design 6, n.º 1-4 (1 de enero de 1998): 47–51. http://dx.doi.org/10.1155/1998/15645.
Texto completoMorgante, Pierpaolo y Roberto Peverati. "Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins". Molecules 28, n.º 8 (15 de abril de 2023): 3487. http://dx.doi.org/10.3390/molecules28083487.
Texto completoIbrir, Miloud. "Structural, electronic and thermoelectric properties of the intermetallic materials based on Mg2X (X= Si, Ge, Sn): DFT calculations". International Journal of Energetica 2, n.º 2 (31 de diciembre de 2017): 25. http://dx.doi.org/10.47238/ijeca.v2i2.44.
Texto completoPike, Nicholas A., Ruth Pachter, Alan D. Martinez y Gary Cook. "Computational analysis of the optical response of ZnSe with d-orbital defects". Journal of Physics: Condensed Matter 34, n.º 20 (25 de marzo de 2022): 205402. http://dx.doi.org/10.1088/1361-648x/ac594a.
Texto completoCorà, Furio, Luis Gómez-Hortigüela y C. Richard A. Catlow. "Aerobic oxidation of hydrocarbons in Mn-doped aluminophosphates: a computational perspective to understand mechanism and selectivity". Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 468, n.º 2143 (7 de marzo de 2012): 2053–69. http://dx.doi.org/10.1098/rspa.2012.0046.
Texto completoONDOCKO, STEFAN, JOZEF SVETLIK, TOMAS STEJSKAL, MICHAL SASALA y LUKAS HRIVNIAK. "COMPARISON SELECTED NUMERICAL METHODS FOR THE CALCULATION INVERSE KINEMATICS OF NON-STANDARD MODULAR ROBOTIC ARM CONSISTING OF UNIQUE ROTATIONAL MODULES". MM Science Journal 2021, n.º 2 (2 de junio de 2021): 4468–73. http://dx.doi.org/10.17973/mmsj.2021_6_2021042.
Texto completoAl-Sehemi, Abdullah G., Tarek M. El-Gogary, Karl Peter Wolschann y Gottfried Koehler. "Structure and Stability of Chemically Modified DNA Bases: Quantum Chemical Calculations on 16 Isomers of Diphosphocytosine". ISRN Physical Chemistry 2013 (25 de febrero de 2013): 1–10. http://dx.doi.org/10.1155/2013/146401.
Texto completoChan, Kwai S., Yi Ming Pan y Yi Der Lee. "First-Principles Computation of Transition-Metal Diffusion Mobility". Defect and Diffusion Forum 266 (septiembre de 2007): 73–82. http://dx.doi.org/10.4028/www.scientific.net/ddf.266.73.
Texto completoSanna, Nico y Maurizio Benfatto. "Benchmarking Plane Waves Quantum Mechanical Calculations of Iron(II) Tris(2,2′-bipyridine) Complex by X-ray Absorption Spectroscopy". Condensed Matter 7, n.º 1 (27 de enero de 2022): 16. http://dx.doi.org/10.3390/condmat7010016.
Texto completoAbgaryan, Karine, Ilya Mutigullin y Dmitriy Bazhanov. "Multiscale Computational Model of Nitride Semiconductor Nanostructures". Advanced Materials Research 560-561 (agosto de 2012): 1133–37. http://dx.doi.org/10.4028/www.scientific.net/amr.560-561.1133.
Texto completoMale, Yusthinus T., Djulia Onggo, Muhamad A. Martoprawiro y Ismunandar Ismunandar. "THEORETICAL STUDY OF THE [Fe(en)2(NCS)2] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS". Indonesian Journal of Chemistry 9, n.º 3 (24 de junio de 2010): 432–36. http://dx.doi.org/10.22146/ijc.21511.
Texto completoHarper, Angela F., Matthew L. Evans, James P. Darby, Bora Karasulu, Can P. Koçer, Joseph R. Nelson y Andrew J. Morris. "Ab initio Structure Prediction Methods for Battery Materials : A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries". Johnson Matthey Technology Review 64, n.º 2 (1 de abril de 2020): 103–18. http://dx.doi.org/10.1595/205651320x15742491027978.
Texto completoXu, Chao y Dong Chen. "Electronic Structures of the High-Pressure hcp and bcc Phases of Al: A Computer Aided Design and Simulation". Applied Mechanics and Materials 556-562 (mayo de 2014): 523–26. http://dx.doi.org/10.4028/www.scientific.net/amm.556-562.523.
Texto completoQuintas-Sánchez, Ernesto y Richard Dawes. "Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials". Annual Review of Physical Chemistry 72, n.º 1 (20 de abril de 2021): 399–421. http://dx.doi.org/10.1146/annurev-physchem-090519-051837.
Texto completoDahanayake, Jayangika N., Chandana Kasireddy, Jonathan M. Ellis, Derek Hildebrandt, Olivia A. Hull, Joseph P. Karnes, Dylan Morlan y Katie R. Mitchell-Koch. "Evaluating electronic structure methods for accurate calculation of 19 F chemical shifts in fluorinated amino acids". Journal of Computational Chemistry 38, n.º 30 (21 de agosto de 2017): 2605–17. http://dx.doi.org/10.1002/jcc.24919.
Texto completoGrant, Ian y Harry Quiney. "GRASP: The Future?" Atoms 10, n.º 4 (2 de octubre de 2022): 108. http://dx.doi.org/10.3390/atoms10040108.
Texto completoTanuma, Yuri, Toru Maekawa y Chris Ewels. "Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes". Crystals 11, n.º 11 (1 de noviembre de 2021): 1334. http://dx.doi.org/10.3390/cryst11111334.
Texto completoSRIWICHITKAMOL, KRIENGSAK, SONGWUT SURAMITR, POTJAMAN POOLMEE y SUPA HANNONGBUA. "STRUCTURES, ABSORPTION SPECTRA, AND ELECTRONIC PROPERTIES OF POLYFLUORENE AND ITS DERIVATIVES: A THEORETICAL STUDY". Journal of Theoretical and Computational Chemistry 05, n.º 03 (septiembre de 2006): 595–608. http://dx.doi.org/10.1142/s0219633606002520.
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