Статті в журналах з теми "Interaction functionals"
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Carrillo, J. A., M. G. Delgadino, and F. S. Patacchini. "Existence of ground states for aggregation-diffusion equations." Analysis and Applications 17, no. 03 (May 2019): 393–423. http://dx.doi.org/10.1142/s0219530518500276.
Повний текст джерелаStein, Frederick, Jürg Hutter, and Vladimir V. Rybkin. "Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation." Molecules 25, no. 21 (November 6, 2020): 5174. http://dx.doi.org/10.3390/molecules25215174.
Повний текст джерелаVRETENAR, D., T. NIKŠIĆ, and P. RING. "RELATIVISTIC NUCLEAR ENERGY DENSITY FUNCTIONALS." International Journal of Modern Physics E 19, no. 04 (April 2010): 548–57. http://dx.doi.org/10.1142/s0218301310014960.
Повний текст джерелаGedeon, Johannes, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros, and Miguel A. L. Marques. "Machine learning the derivative discontinuity of density-functional theory." Machine Learning: Science and Technology 3, no. 1 (December 15, 2021): 015011. http://dx.doi.org/10.1088/2632-2153/ac3149.
Повний текст джерелаNachtigallová, Dana, Markéta Davidová, and Petr Nachtigall. "Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites." Collection of Czechoslovak Chemical Communications 63, no. 8 (1998): 1202–12. http://dx.doi.org/10.1135/cccc19981202.
Повний текст джерелаKendall, W. S., M. N. M. van Lieshout, and A. J. Baddeley. "Quermass-interaction processes: conditions for stability." Advances in Applied Probability 31, no. 2 (June 1999): 315–42. http://dx.doi.org/10.1239/aap/1029955137.
Повний текст джерелаKendall, W. S., M. N. M. van Lieshout, and A. J. Baddeley. "Quermass-interaction processes: conditions for stability." Advances in Applied Probability 31, no. 02 (June 1999): 315–42. http://dx.doi.org/10.1017/s0001867800009137.
Повний текст джерелаSavin, Andreas, and Heinz-J�rgen Flad. "Density functionals for the Yukawa electron-electron interaction." International Journal of Quantum Chemistry 56, no. 4 (November 15, 1995): 327–32. http://dx.doi.org/10.1002/qua.560560417.
Повний текст джерелаOntaneda, Jorge, Francesc Viñes, Francesc Illas, and Ricardo Grau-Crespo. "Double-well potential energy surface in the interaction between h-BN and Ni(111)." Physical Chemistry Chemical Physics 21, no. 21 (2019): 10888–94. http://dx.doi.org/10.1039/c8cp07880g.
Повний текст джерелаALMBLADH, C. O., U. VON BARTH та R. VAN LEEUWEN. "VARIATIONAL TOTAL ENERGIES FROM Φ- AND Ψ- DERIVABLE THEORIES". International Journal of Modern Physics B 13, № 05n06 (10 березня 1999): 535–41. http://dx.doi.org/10.1142/s0217979299000436.
Повний текст джерелаPAAR, N., T. MARKETIN, D. VRETENAR, Y. F. NIU, G. COLÒ, E. KHAN, and J. MENG. "NUCLEAR EXCITATIONS AND WEAK INTERACTION RATES AT FINITE TEMPERATURE." Modern Physics Letters A 25, no. 21n23 (July 30, 2010): 1767–70. http://dx.doi.org/10.1142/s0217732310000289.
Повний текст джерелаMori-Sánchez, Paula, Aron J. Cohen, and Weitao Yang. "Many-electron self-interaction error in approximate density functionals." Journal of Chemical Physics 125, no. 20 (November 28, 2006): 201102. http://dx.doi.org/10.1063/1.2403848.
Повний текст джерелаDong, J. M., X. L. Shang, W. Zuo, Y. F. Niu, and Y. Sun. "An effective Coulomb interaction in nuclear energy density functionals." Nuclear Physics A 983 (March 2019): 133–44. http://dx.doi.org/10.1016/j.nuclphysa.2019.01.003.
Повний текст джерелаZhao, Yan, and Donald G. Truhlar. "Density Functionals for Noncovalent Interaction Energies of Biological Importance." Journal of Chemical Theory and Computation 3, no. 1 (December 10, 2006): 289–300. http://dx.doi.org/10.1021/ct6002719.
Повний текст джерелаDereudre, David. "The existence of quermass-interaction processes for nonlocally stable interaction and nonbounded convex grains." Advances in Applied Probability 41, no. 3 (September 2009): 664–81. http://dx.doi.org/10.1239/aap/1253281059.
Повний текст джерелаDereudre, David. "The existence of quermass-interaction processes for nonlocally stable interaction and nonbounded convex grains." Advances in Applied Probability 41, no. 03 (September 2009): 664–81. http://dx.doi.org/10.1017/s0001867800003517.
Повний текст джерелаPaar, N., T. Marketin, D. Vale, and D. Vretenar. "Modeling nuclear weak-interaction processes with relativistic energy density functionals." International Journal of Modern Physics E 24, no. 09 (September 2015): 1541004. http://dx.doi.org/10.1142/s0218301315410049.
Повний текст джерелаLeininger, Thierry, Hermann Stoll, Hans-Joachim Werner, and Andreas Savin. "Combining long-range configuration interaction with short-range density functionals." Chemical Physics Letters 275, no. 3-4 (August 1997): 151–60. http://dx.doi.org/10.1016/s0009-2614(97)00758-6.
Повний текст джерелаNIKŠIĆ, T., D. VRETENAR, and P. RING. "BEYOND THE RELATIVISTIC MEAN-FIELD APPROXIMATION: CONFIGURATION MIXING CALCULATIONS." International Journal of Modern Physics E 20, no. 02 (February 2011): 459–64. http://dx.doi.org/10.1142/s0218301311017855.
Повний текст джерелаErhard, Jannis, Steffen Fauser, Egor Trushin та Andreas Görling. "Scaled σ-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas". Journal of Chemical Physics 157, № 11 (21 вересня 2022): 114105. http://dx.doi.org/10.1063/5.0101641.
Повний текст джерелаPeschka, Dirk, Andrea Zafferi, Luca Heltai, and Marita Thomas. "Variational Approach to Fluid-Structure Interaction via GENERIC." Journal of Non-Equilibrium Thermodynamics 47, no. 2 (February 11, 2022): 217–26. http://dx.doi.org/10.1515/jnet-2021-0081.
Повний текст джерелаKronik, Leeor, and Stephan Kümmel. "Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional." Physical Chemistry Chemical Physics 22, no. 29 (2020): 16467–81. http://dx.doi.org/10.1039/d0cp02564j.
Повний текст джерелаMohammadi, Mohsen Doust, and Hewa Y. Abdullah. "DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC2NNT (5,5), and BC2NNT (7,0)." Journal of Computational Biophysics and Chemistry 20, no. 08 (November 24, 2021): 765–83. http://dx.doi.org/10.1142/s2737416521500472.
Повний текст джерелаRutledge, Lesley R., and Stacey D. Wetmore. "The assessment of density functionals for DNA–protein stacked and T-shaped complexes." Canadian Journal of Chemistry 88, no. 8 (August 2010): 815–30. http://dx.doi.org/10.1139/v10-046.
Повний текст джерелаPal, Snehanshu, and T. K. Kundu. "Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex." ISRN Physical Chemistry 2013 (January 13, 2013): 1–16. http://dx.doi.org/10.1155/2013/753139.
Повний текст джерелаStumpf, H. "Why Quarks are Different from Leptons – An Explanation by a Fermionic Substructure of Leptons and Quarks." Zeitschrift für Naturforschung A 59, no. 11 (November 1, 2004): 750–64. http://dx.doi.org/10.1515/zna-2004-1104.
Повний текст джерелаTetteh, Samuel. "Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study." Bioinorganic Chemistry and Applications 2018 (2018): 1–8. http://dx.doi.org/10.1155/2018/3157969.
Повний текст джерелаGötz, Andreas W., S. Maya Beyhan, and Lucas Visscher. "Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory." Journal of Chemical Theory and Computation 5, no. 12 (November 2, 2009): 3161–74. http://dx.doi.org/10.1021/ct9001784.
Повний текст джерелаThorpe, Matthew, and Florian Theil. "Asymptotic analysis of the Ginzburg–Landau functional on point clouds." Proceedings of the Royal Society of Edinburgh: Section A Mathematics 149, no. 2 (December 27, 2018): 387–427. http://dx.doi.org/10.1017/prm.2018.32.
Повний текст джерелаKégl, Tamás. "DFT Study on the Co-Xe Bond in the HCo(CO)3Xe Adduct." Journal of Quantum Chemistry 2014 (January 2, 2014): 1–5. http://dx.doi.org/10.1155/2014/639851.
Повний текст джерелаCAMAR-EDDINE, M., and P. SEPPECHER. "CLOSURE OF THE SET OF DIFFUSION FUNCTIONALS WITH RESPECT TO THE MOSCO-CONVERGENCE." Mathematical Models and Methods in Applied Sciences 12, no. 08 (August 2002): 1153–76. http://dx.doi.org/10.1142/s0218202502002069.
Повний текст джерелаYüksel, Esra, Tomohiro Oishi, and Nils Paar. "Nuclear Equation of State in the Relativistic Point-Coupling Model Constrained by Excitations in Finite Nuclei." Universe 7, no. 3 (March 19, 2021): 71. http://dx.doi.org/10.3390/universe7030071.
Повний текст джерелаGerosa, Matteo. "Special issue on self-interaction corrected functionals for solids and surfaces." Journal of Physics: Condensed Matter 30, no. 23 (May 17, 2018): 230301. http://dx.doi.org/10.1088/1361-648x/aac150.
Повний текст джерелаDutoi, Anthony D., and Martin Head-Gordon. "Self-interaction error of local density functionals for alkali–halide dissociation." Chemical Physics Letters 422, no. 1-3 (April 2006): 230–33. http://dx.doi.org/10.1016/j.cplett.2006.02.025.
Повний текст джерелаChoksi, Rustum, Razvan C. Fetecau, and Ihsan Topaloglu. "On minimizers of interaction functionals with competing attractive and repulsive potentials." Annales de l'Institut Henri Poincare (C) Non Linear Analysis 32, no. 6 (November 2015): 1283–305. http://dx.doi.org/10.1016/j.anihpc.2014.09.004.
Повний текст джерелаFois, Ettore S., James I. Penman, and Paul A. Madden. "Self‐interaction corrected density functionals and the structure of metal clusters." Journal of Chemical Physics 98, no. 8 (April 15, 1993): 6352–60. http://dx.doi.org/10.1063/1.464828.
Повний текст джерелаBakhshi, K., F. Mollaamin, A. Ilkhani, and M. Monajjemi. "Self-Interaction Error of Local Density Functionals for Molecules and Nanotubes." Fullerenes, Nanotubes and Carbon Nanostructures 19, no. 8 (November 2011): 692–99. http://dx.doi.org/10.1080/1536383x.2010.515759.
Повний текст джерелаPastorczak, Ewa, and Katarzyna Pernal. "Ensemble density variational methods with self- and ghost-interaction-corrected functionals." Journal of Chemical Physics 140, no. 18 (May 14, 2014): 18A514. http://dx.doi.org/10.1063/1.4866998.
Повний текст джерелаJanesko, Benjamin G. "Unification of Perdew–Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals." Journal of Chemical Physics 157, no. 15 (October 21, 2022): 151101. http://dx.doi.org/10.1063/5.0109338.
Повний текст джерелаMpourmpakis, Giannis, and George E. Froudakis. "Assessing the Density Functional Theory in the Hydrogen Storage Problem." Journal of Nanoscience and Nanotechnology 8, no. 6 (June 1, 2008): 3091–96. http://dx.doi.org/10.1166/jnn.2008.107.
Повний текст джерелаGebauer, Ralph, Morrel H. Cohen, and Roberto Car. "A well-scaling natural orbital theory." Proceedings of the National Academy of Sciences 113, no. 46 (November 1, 2016): 12913–18. http://dx.doi.org/10.1073/pnas.1615729113.
Повний текст джерелаBALLY, B., B. AVEZ, M. BENDER, and P. H. HEENEN. "SYMMETRY RESTORATION FOR ODD-MASS NUCLEI WITH A SKYRME ENERGY DENSITY FUNCTIONAL." International Journal of Modern Physics E 21, no. 05 (May 2012): 1250026. http://dx.doi.org/10.1142/s0218301312500267.
Повний текст джерелаLiu, Xifeng, Wen Yuan, Chaokang Gu, Wenhao Huang, and Weixin Hu. "Nature of Sigma-Type Lithium Bonding Interaction in Nanoscale." Nano LIFE 04, no. 04 (December 2014): 1441020. http://dx.doi.org/10.1142/s1793984414410207.
Повний текст джерелаMohd Nabil, Nur Najwa-Alyani, and Lee Sin Ang. "Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method." Indonesian Journal of Chemistry 22, no. 2 (February 15, 2022): 361. http://dx.doi.org/10.22146/ijc.68599.
Повний текст джерелаPosada-Pérez, Sergio, David Santos-Carballal, Umberto Terranova, Alberto Roldan, Francesc Illas, and Nora H. de Leeuw. "CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study." Physical Chemistry Chemical Physics 20, no. 31 (2018): 20439–46. http://dx.doi.org/10.1039/c8cp03430c.
Повний текст джерелаMester, Dávid, and Mihály Kállay. "Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals." Journal of Chemical Theory and Computation 15, no. 3 (January 31, 2019): 1690–704. http://dx.doi.org/10.1021/acs.jctc.8b01199.
Повний текст джерелаTetteh, Samuel, and Ruphino Zugle. "Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands." Journal of Chemistry 2017 (2017): 1–8. http://dx.doi.org/10.1155/2017/6796321.
Повний текст джерелаCohen, Aron J., Paula Mori-Sánchez, and Weitao Yang. "Development of exchange-correlation functionals with minimal many-electron self-interaction error." Journal of Chemical Physics 126, no. 19 (May 21, 2007): 191109. http://dx.doi.org/10.1063/1.2741248.
Повний текст джерелаCsonka, Gábor I., Oleg A. Vydrov, Gustavo E. Scuseria, Adrienn Ruzsinszky, and John P. Perdew. "Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction." Journal of Chemical Physics 126, no. 24 (June 28, 2007): 244107. http://dx.doi.org/10.1063/1.2743985.
Повний текст джерелаMiao, Junjian, Shugui Hua, and Shuhua Li. "Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes." Chemical Physics Letters 541 (July 2012): 7–11. http://dx.doi.org/10.1016/j.cplett.2012.05.067.
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