Статті в журналах з теми "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, no. 1 (March 2010): 19–39. http://dx.doi.org/10.1146/annurev.physchem.012809.103344.
Повний текст джерелаZhang, Xin, Jinwei Zhu, Zaiwen Wen, and Aihui Zhou. "Gradient Type Optimization Methods For Electronic Structure Calculations." SIAM Journal on Scientific Computing 36, no. 3 (January 2014): C265—C289. http://dx.doi.org/10.1137/130932934.
Повний текст джерелаRichie, D. A., P. von Allmen, K. Hess, and Richard M. Martin. "Electronic Structure Calculations Using An Adaptive Wavelet Basis." VLSI Design 8, no. 1-4 (January 1, 1998): 159–63. http://dx.doi.org/10.1155/1998/62853.
Повний текст джерелаBarettin, D., S. Madsen, B. Lassen, and M. Willatzen. "Computational Methods for Electromechanical Fields in Self-Assembled Quantum Dots." Communications in Computational Physics 11, no. 3 (March 2012): 797–830. http://dx.doi.org/10.4208/cicp.111110.110411a.
Повний текст джерелаZeng, Xiongzhi, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li, and Jinlong Yang. "Computational characterization of nanosystems." Chinese Journal of Chemical Physics 35, no. 1 (February 2022): 1–15. http://dx.doi.org/10.1063/1674-0068/cjcp2111233.
Повний текст джерелаBligaard, Thomas, Martin P. Andersson, Karsten W. Jacobsen, Hans L. Skriver, Claus H. Christensen, and Jens K. Nørskov. "Electronic-Structure-Based Design of Ordered Alloys." MRS Bulletin 31, no. 12 (December 2006): 986–90. http://dx.doi.org/10.1557/mrs2006.225.
Повний текст джерелаPototschnig, Johann V., Kenneth G. Dyall, Lucas Visscher, and André Severo Pereira Gomes. "Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations." Physical Chemistry Chemical Physics 23, no. 39 (2021): 22330–43. http://dx.doi.org/10.1039/d1cp03701c.
Повний текст джерелаStöhr, Martin, Troy Van Voorhis, and Alexandre Tkatchenko. "Theory and practice of modeling van der Waals interactions in electronic-structure calculations." Chemical Society Reviews 48, no. 15 (2019): 4118–54. http://dx.doi.org/10.1039/c9cs00060g.
Повний текст джерелаBreczko, T., V. Barkaline, and J. Tamuliene. "INVESTIGATION OF GEOMETRIC AND ELECTRONIC STRUCTURES OF HEUSLER ALLOYS: CUBIC AND TETRAGONAL LATTICES." EPH - International Journal of Applied Science 6, no. 1 (March 27, 2020): 1–5. http://dx.doi.org/10.53555/eijas.v6i1.102.
Повний текст джерелаFujiki, Ryo, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, and Norio Yoshida. "Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models." J 4, no. 4 (December 10, 2021): 849–64. http://dx.doi.org/10.3390/j4040058.
Повний текст джерелаBao, Gang, Guanghui Hu, and Di Liu. "Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation." Communications in Computational Physics 19, no. 1 (January 2016): 1–23. http://dx.doi.org/10.4208/cicp.190115.200715a.
Повний текст джерелаGao, Weiwei, Linda Hung, Serdar Ogut, and James R. Chelikowsky. "The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations." Physical Chemistry Chemical Physics 20, no. 28 (2018): 19188–94. http://dx.doi.org/10.1039/c8cp02377h.
Повний текст джерелаPerrella, Fulvio, Federico Coppola, Nadia Rega, and Alessio Petrone. "An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning." Molecules 28, no. 8 (April 12, 2023): 3411. http://dx.doi.org/10.3390/molecules28083411.
Повний текст джерелаGibbs, Josh, Alberto Otero de la Roza, Adam Johan Bergren, and Gino A. DiLabio. "Interpretation of molecular device transport calculations." Canadian Journal of Chemistry 94, no. 12 (December 2016): 1022–27. http://dx.doi.org/10.1139/cjc-2016-0279.
Повний текст джерелаBeran, Gregory. "Modeling molecular crystals with fragment-based electronic structure techniques." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1616. http://dx.doi.org/10.1107/s2053273314083831.
Повний текст джерелаSaßnick, Holger-Dietrich, and Caterina Cocchi. "Exploring cesium–tellurium phase space via high-throughput calculations beyond semi-local density-functional theory." Journal of Chemical Physics 156, no. 10 (March 14, 2022): 104108. http://dx.doi.org/10.1063/5.0082710.
Повний текст джерелаSlipokurov, V. A., P. P. Korniychuk, and 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, no. 2 (June 26, 2023): 165–72. http://dx.doi.org/10.15407/spqeo26.02.165.
Повний текст джерелаKhoromskaia, Venera. "Black-Box Hartree–Fock Solver by Tensor Numerical Methods." Computational Methods in Applied Mathematics 14, no. 1 (January 1, 2014): 89–111. http://dx.doi.org/10.1515/cmam-2013-0023.
Повний текст джерелаDrougas, Evangelos, and Agnie M. Kosmas. "Computational investigation of isomeric and conformeric structures of methyl iodoperoxide." Canadian Journal of Chemistry 83, no. 1 (January 1, 2005): 9–15. http://dx.doi.org/10.1139/v04-156.
Повний текст джерелаAnaya-Morales, A., and F. Delgado. "Enquiring Electronic Structure Using Quantum Computers: Hands on Qiskit." Journal of Physics: Conference Series 2448, no. 1 (February 1, 2023): 012014. http://dx.doi.org/10.1088/1742-6596/2448/1/012014.
Повний текст джерелаEpifanovsky, Evgeny, Michael Wormit, Tomasz Kuś, Arie Landau, Dmitry Zuev, Kirill Khistyaev, Prashant Manohar, Ilya Kaliman, Andreas Dreuw, and 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, no. 26 (July 10, 2013): 2293–309. http://dx.doi.org/10.1002/jcc.23377.
Повний текст джерелаAlbaitai, Asmaa, and Saifaldeen M. Abdalhadi. "Modelling technique trend (interatomic potential) to study the mineral surfaces: Review." Samarra Journal of Pure and Applied Science 2, no. 3 (September 22, 2021): 62–73. http://dx.doi.org/10.54153/sjpas.2020.v2i3.99.
Повний текст джерелаRaja, G., K. Saravanan, and S. Sivakumar. "Molecular and Electronic Structure of 1-Naphtol : Ab Initio Molecular Orbital and Density Functional Study." Applied Mechanics and Materials 110-116 (October 2011): 1862–69. http://dx.doi.org/10.4028/www.scientific.net/amm.110-116.1862.
Повний текст джерелаMuchall, Heidi M., Nick H. Werstiuk, Jiangong Ma, Thomas T. Tidwell, and Kuangsen Sung. "Conformational behavior and electronic structure of silylketenes studied with quantum chemical calculations and photoelectron spectroscopy." Canadian Journal of Chemistry 75, no. 12 (December 1, 1997): 1851–61. http://dx.doi.org/10.1139/v97-618.
Повний текст джерелаKirchner-Hall, Nicole E., Wayne Zhao, Yihuang Xiong, Iurii Timrov, and Ismaila Dabo. "Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps." Applied Sciences 11, no. 5 (March 8, 2021): 2395. http://dx.doi.org/10.3390/app11052395.
Повний текст джерелаMalcherek, Thomas, Markus Borowski, and Anne Bosenick. "Structure and phase transitions of CaTaOAlO4." Journal of Applied Crystallography 37, no. 1 (January 17, 2004): 117–22. http://dx.doi.org/10.1107/s002188980302689x.
Повний текст джерелаPaolone, Annalisa, and Sergio Brutti. "Comparison of the Performances of Different Computational Methods to Calculate the Electrochemical Stability of Selected Ionic Liquids." Materials 14, no. 12 (June 10, 2021): 3221. http://dx.doi.org/10.3390/ma14123221.
Повний текст джерелаStefaniu, Amalia, Valeria Gabriela Savoiu, Irina Lupescu, and 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, no. 1 (June 1, 2016): 48–52. http://dx.doi.org/10.1515/auoc-2016-0012.
Повний текст джерелаMihm, Tina N., Tobias Schäfer, Sai Kumar Ramadugu, Laura Weiler, Andreas Grüneis, and James J. Shepherd. "A shortcut to the thermodynamic limit for quantum many-body calculations of metals." Nature Computational Science 1, no. 12 (December 2021): 801–8. http://dx.doi.org/10.1038/s43588-021-00165-1.
Повний текст джерелаRedfern, Simon A. T. "Advances in computer modelling of mineral properties." Mineralogical Magazine 59, no. 397 (December 1995): 585–87. http://dx.doi.org/10.1180/minmag.1995.059.397.01.
Повний текст джерелаRodrigues, 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, no. 3 (August 1, 2019): 116. http://dx.doi.org/10.3390/ph12030116.
Повний текст джерелаWIJESEKERA, NIMAL, GUOGANG FENG, and THOMAS L. BECK. "MULTISCALE ALGORITHMS FOR EIGENVALUE PROBLEMS." Journal of Theoretical and Computational Chemistry 02, no. 04 (December 2003): 553–61. http://dx.doi.org/10.1142/s0219633603000665.
Повний текст джерелаHarbury, Henry K., and Wolfgang Porod. "Parallel Computation for Electronic Waves in Quantum Corrals." VLSI Design 6, no. 1-4 (January 1, 1998): 47–51. http://dx.doi.org/10.1155/1998/15645.
Повний текст джерелаMorgante, Pierpaolo, and Roberto Peverati. "Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins." Molecules 28, no. 8 (April 15, 2023): 3487. http://dx.doi.org/10.3390/molecules28083487.
Повний текст джерелаIbrir, Miloud. "Structural, electronic and thermoelectric properties of the intermetallic materials based on Mg2X (X= Si, Ge, Sn): DFT calculations." International Journal of Energetica 2, no. 2 (December 31, 2017): 25. http://dx.doi.org/10.47238/ijeca.v2i2.44.
Повний текст джерелаPike, Nicholas A., Ruth Pachter, Alan D. Martinez, and Gary Cook. "Computational analysis of the optical response of ZnSe with d-orbital defects." Journal of Physics: Condensed Matter 34, no. 20 (March 25, 2022): 205402. http://dx.doi.org/10.1088/1361-648x/ac594a.
Повний текст джерелаCorà, Furio, Luis Gómez-Hortigüela, and 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, no. 2143 (March 7, 2012): 2053–69. http://dx.doi.org/10.1098/rspa.2012.0046.
Повний текст джерелаONDOCKO, STEFAN, JOZEF SVETLIK, TOMAS STEJSKAL, MICHAL SASALA, and 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, no. 2 (June 2, 2021): 4468–73. http://dx.doi.org/10.17973/mmsj.2021_6_2021042.
Повний текст джерелаAl-Sehemi, Abdullah G., Tarek M. El-Gogary, Karl Peter Wolschann, and Gottfried Koehler. "Structure and Stability of Chemically Modified DNA Bases: Quantum Chemical Calculations on 16 Isomers of Diphosphocytosine." ISRN Physical Chemistry 2013 (February 25, 2013): 1–10. http://dx.doi.org/10.1155/2013/146401.
Повний текст джерелаChan, Kwai S., Yi Ming Pan, and Yi Der Lee. "First-Principles Computation of Transition-Metal Diffusion Mobility." Defect and Diffusion Forum 266 (September 2007): 73–82. http://dx.doi.org/10.4028/www.scientific.net/ddf.266.73.
Повний текст джерелаSanna, Nico, and Maurizio Benfatto. "Benchmarking Plane Waves Quantum Mechanical Calculations of Iron(II) Tris(2,2′-bipyridine) Complex by X-ray Absorption Spectroscopy." Condensed Matter 7, no. 1 (January 27, 2022): 16. http://dx.doi.org/10.3390/condmat7010016.
Повний текст джерелаAbgaryan, Karine, Ilya Mutigullin, and Dmitriy Bazhanov. "Multiscale Computational Model of Nitride Semiconductor Nanostructures." Advanced Materials Research 560-561 (August 2012): 1133–37. http://dx.doi.org/10.4028/www.scientific.net/amr.560-561.1133.
Повний текст джерелаMale, Yusthinus T., Djulia Onggo, Muhamad A. Martoprawiro, and Ismunandar Ismunandar. "THEORETICAL STUDY OF THE [Fe(en)2(NCS)2] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS." Indonesian Journal of Chemistry 9, no. 3 (June 24, 2010): 432–36. http://dx.doi.org/10.22146/ijc.21511.
Повний текст джерелаHarper, Angela F., Matthew L. Evans, James P. Darby, Bora Karasulu, Can P. Koçer, Joseph R. Nelson, and 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, no. 2 (April 1, 2020): 103–18. http://dx.doi.org/10.1595/205651320x15742491027978.
Повний текст джерелаXu, Chao, and 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 (May 2014): 523–26. http://dx.doi.org/10.4028/www.scientific.net/amm.556-562.523.
Повний текст джерелаQuintas-Sánchez, Ernesto, and Richard Dawes. "Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials." Annual Review of Physical Chemistry 72, no. 1 (April 20, 2021): 399–421. http://dx.doi.org/10.1146/annurev-physchem-090519-051837.
Повний текст джерелаDahanayake, Jayangika N., Chandana Kasireddy, Jonathan M. Ellis, Derek Hildebrandt, Olivia A. Hull, Joseph P. Karnes, Dylan Morlan, and 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, no. 30 (August 21, 2017): 2605–17. http://dx.doi.org/10.1002/jcc.24919.
Повний текст джерелаGrant, Ian, and Harry Quiney. "GRASP: The Future?" Atoms 10, no. 4 (October 2, 2022): 108. http://dx.doi.org/10.3390/atoms10040108.
Повний текст джерелаTanuma, Yuri, Toru Maekawa, and Chris Ewels. "Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes." Crystals 11, no. 11 (November 1, 2021): 1334. http://dx.doi.org/10.3390/cryst11111334.
Повний текст джерелаSRIWICHITKAMOL, KRIENGSAK, SONGWUT SURAMITR, POTJAMAN POOLMEE, and SUPA HANNONGBUA. "STRUCTURES, ABSORPTION SPECTRA, AND ELECTRONIC PROPERTIES OF POLYFLUORENE AND ITS DERIVATIVES: A THEORETICAL STUDY." Journal of Theoretical and Computational Chemistry 05, no. 03 (September 2006): 595–608. http://dx.doi.org/10.1142/s0219633606002520.
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