Статті в журналах з теми "Open Shell Molecular Systems"
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Nakano, Masayoshi, and Benoît Champagne. "Nonlinear optical properties in open-shell molecular systems." Wiley Interdisciplinary Reviews: Computational Molecular Science 6, no. 2 (February 25, 2016): 198–210. http://dx.doi.org/10.1002/wcms.1242.
Повний текст джерелаZhang, Yu, Linqiu Li, Sergei Tretiak, and Tammie Nelson. "Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems." Journal of Chemical Theory and Computation 16, no. 4 (March 2, 2020): 2053–64. http://dx.doi.org/10.1021/acs.jctc.9b00928.
Повний текст джерелаFeldt, Milica, and Ricardo A. Mata. "Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems." Journal of Chemical Theory and Computation 14, no. 10 (August 28, 2018): 5192–202. http://dx.doi.org/10.1021/acs.jctc.8b00727.
Повний текст джерелаNakano, Masayoshi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa, and Benoît Champagne. "Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems." Journal of Physical Chemistry A 121, no. 4 (January 20, 2017): 861–73. http://dx.doi.org/10.1021/acs.jpca.6b11647.
Повний текст джерелаNakano, Masayoshi, and Benoît Champagne. "Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics." Journal of Physical Chemistry Letters 6, no. 16 (August 7, 2015): 3236–56. http://dx.doi.org/10.1021/acs.jpclett.5b00956.
Повний текст джерелаHaque, Azizul, and Uzi Kaldor. "Open-shell coupled-cluster theory applied to atomic and molecular systems." Chemical Physics Letters 117, no. 4 (June 1985): 347–51. http://dx.doi.org/10.1016/0009-2614(85)85242-8.
Повний текст джерелаPerlt, Eva, Christina Apostolidou, Melanie Eggers, and Barbara Kirchner. "Unrestricted Floating Orbitals for the Investigation of Open Shell Systems." International Journal of Chemistry 8, no. 1 (January 26, 2016): 194. http://dx.doi.org/10.5539/ijc.v8n1p194.
Повний текст джерелаCheng, Lixue, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, and Thomas F. Miller. "Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression." Journal of Chemical Physics 157, no. 15 (October 21, 2022): 154105. http://dx.doi.org/10.1063/5.0110886.
Повний текст джерелаFrishberg, C., L. Cohen, and P. Blumenau. "Hartree-fock density matrix equation: Open-shell systems." International Journal of Quantum Chemistry 18, S14 (June 19, 2009): 161–65. http://dx.doi.org/10.1002/qua.560180820.
Повний текст джерелаPruitt, Spencer R., Dmitri G. Fedorov, and Mark S. Gordon. "Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method." Journal of Physical Chemistry A 116, no. 20 (May 11, 2012): 4965–74. http://dx.doi.org/10.1021/jp302448z.
Повний текст джерелаGuseinov, I. I. "Combined Open Shell Hartree–Fock Theory of Atomic–Molecular and Nuclear Systems." Journal of Mathematical Chemistry 42, no. 2 (May 17, 2006): 177–89. http://dx.doi.org/10.1007/s10910-006-9090-0.
Повний текст джерелаMartínez Araya, Jorge Ignacio. "The dual descriptor: Working equations applied on electronic open-shell molecular systems." Chemical Physics Letters 506, no. 1-3 (April 2011): 104–11. http://dx.doi.org/10.1016/j.cplett.2011.02.051.
Повний текст джерелаJonas, R., and V. Staemmler. "CEPA calculations of potential energy surfaces for open-shell systems." Zeitschrift f�r Physik D Atoms, Molecules and Clusters 14, no. 2 (June 1989): 143–48. http://dx.doi.org/10.1007/bf01399036.
Повний текст джерелаTeixeira Filho, RM, LAC Malbouisson, and JDM Vianna. "An algebraic method for solving Hartree-Fock equations. II. Open-shell molecular systems." Journal de Chimie Physique 90 (1993): 1999–2005. http://dx.doi.org/10.1051/jcp/1993901999.
Повний текст джерелаGupta, Tulika, and Gopalan Rajaraman. "Modelling spin Hamiltonian parameters of molecular nanomagnets." Chemical Communications 52, no. 58 (2016): 8972–9008. http://dx.doi.org/10.1039/c6cc01251e.
Повний текст джерелаNAKANO, MASAYOSHI, RYOHEI KISHI, HITOSHI FUKUI, TAKUYA MINAMI, HIROSHI NAGAI, KYOHEI YONEDA, SEAN BONNESS, and HIDEAKI TAKAHASHI. "THEORETICAL STUDY ON OPEN-SHELL NONLINEAR OPTICAL MOLECULAR SYSTEMS AND A DEVELOPMENT OF A NOVEL COMPUTATIONAL SCHEME OF EXCITON DYNAMICS." International Journal of Nanoscience 08, no. 01n02 (February 2009): 123–29. http://dx.doi.org/10.1142/s0219581x09005803.
Повний текст джерелаNakata, Hiroya, Dmitri G. Fedorov, Kazuo Kitaura, and Shinichiro Nakamura. "Extension of the fragment molecular orbital method to treat large open-shell systems in solution." Chemical Physics Letters 635 (August 2015): 86–92. http://dx.doi.org/10.1016/j.cplett.2015.06.040.
Повний текст джерелаPonec, Robert, Alicia Torre, Luis Lain, and Roberto C. Bochicchio. "Multicenter bonding in open-shell systems. A nonlinear population analysis approach." International Journal of Quantum Chemistry 77, no. 4 (2000): 710–15. http://dx.doi.org/10.1002/(sici)1097-461x(2000)77:4<710::aid-qua3>3.0.co;2-x.
Повний текст джерелаRäsänen, E., and S. Pittalis. "Exchange and correlation energy functionals for two-dimensional open-shell systems." Physica E: Low-dimensional Systems and Nanostructures 42, no. 4 (February 2010): 1232–35. http://dx.doi.org/10.1016/j.physe.2009.11.128.
Повний текст джерелаLee, Mu-Tao, M. M. Fujimoto, S. E. Michelin, I. E. Machado, and L. M. Brescansin. "Elastic electron scattering by open-shell systems: an application to e--NO." Journal of Physics B: Atomic, Molecular and Optical Physics 25, no. 20 (October 28, 1992): L505—L510. http://dx.doi.org/10.1088/0953-4075/25/20/002.
Повний текст джерелаGuseinov, I. I. "Combined open shell Hartree-Fock theory of atomic and molecular systems constructed from noncharged scalar particles." Physics Essays 27, no. 3 (September 9, 2014): 351–55. http://dx.doi.org/10.4006/0836-1398-27.3.351.
Повний текст джерелаNakano, Masayoshi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, et al. "(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers." Theoretical Chemistry Accounts 130, no. 4-6 (January 13, 2011): 711–24. http://dx.doi.org/10.1007/s00214-010-0871-y.
Повний текст джерелаBacchus-Montabonel, M. C., and K. Amezian. "Theoretical treatment of electron capture processes for closed- and open- shell systems." International Journal of Quantum Chemistry 45, no. 6 (1993): 709–17. http://dx.doi.org/10.1002/qua.560450618.
Повний текст джерелаTOPOL, I. A., та V. I. POLYAKOV. "Method for Molecular Electronic State Multiplet Structure Calculation in the Space of Xα-SW-Orbitals". International Journal of Modern Physics C 02, № 01 (березень 1991): 510–14. http://dx.doi.org/10.1142/s0129183191000792.
Повний текст джерелаPoon, Clement, and Paul M. Mayer. "Electron-spin conservation and methyl-substitution effects on bonds in closed- and open-shell systems A G3 ab initio study of small boron-containing molecules and radicals." Canadian Journal of Chemistry 80, no. 1 (January 1, 2002): 25–30. http://dx.doi.org/10.1139/v01-185.
Повний текст джерелаVaara, Juha. "Quantum-Chemical Approach to Nuclear Magnetic Resonance of Paramagnetic Systems." Annales Academiae Scientiarum Fennicae, no. 1 (May 30, 2023): 96–115. http://dx.doi.org/10.57048/aasf.130117.
Повний текст джерелаMackenzie, Campbell F., Peter R. Spackman, Dylan Jayatilaka, and Mark A. Spackman. "CrystalExplorermodel energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems." IUCrJ 4, no. 5 (July 4, 2017): 575–87. http://dx.doi.org/10.1107/s205225251700848x.
Повний текст джерелаWilcox, Daniel A., Varad Agarkar, Sanjoy Mukherjee, and Bryan W. Boudouris. "Stable Radical Materials for Energy Applications." Annual Review of Chemical and Biomolecular Engineering 9, no. 1 (June 7, 2018): 83–103. http://dx.doi.org/10.1146/annurev-chembioeng-060817-083945.
Повний текст джерелаArgaez, C., and M. Melgaard. "Minimizers for open-shell, spin-polarised Kohn–Sham equations for non-relativistic and quasi-relativistic molecular systems." Methods and Applications of Analysis 23, no. 3 (2016): 269–92. http://dx.doi.org/10.4310/maa.2016.v23.n3.a4.
Повний текст джерелаYamaguchi, K., M. Okumura, K. Takada, and S. Yamanaka. "Instability in chemical bonds. II. Theoretical studies of exchange-coupled open-shell systems." International Journal of Quantum Chemistry 48, S27 (March 13, 1993): 501–15. http://dx.doi.org/10.1002/qua.560480848.
Повний текст джерелаNAKANO, MASAYOSHI, SATORU YAMADA, RYOHEI KISHI, MASAHIRO TAKAHATA, TOMOSHIGE NITTA та KIZASHI YAMAGUCHI. "THEORETICAL STUDY ON THE SECOND HYPERPOLARIZABILITY (γ) OF A HOMOGENEOUS MOLECULE IN THE BOND DISSOCIATION PROCESS: ENHANCEMENT OF γ IN THE INTERMEDIATE CORRELATION REGIME". Journal of Nonlinear Optical Physics & Materials 13, № 03n04 (грудень 2004): 411–16. http://dx.doi.org/10.1142/s0218863504002031.
Повний текст джерелаWillitsch, Stefan, Frédéric Merkt, Mihály Kállay, and Jürgen Gauss. "Thermochemical properties of small open-shell systems: experimental and high-levelab initioresults for NH2and." Molecular Physics 104, no. 9 (May 10, 2006): 1457–61. http://dx.doi.org/10.1080/13895260500518551.
Повний текст джерелаAquilanti, V., R. Candori, E. Luzzatti, F. Pirani, and G. G. Volpi. "Molecular beam studies of open‐shell systems: The van der Waals interaction between O(3P) and He(1S)." Journal of Chemical Physics 85, no. 9 (November 1986): 5377–78. http://dx.doi.org/10.1063/1.451159.
Повний текст джерелаNakano, Masayoshi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, et al. "Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers." Theoretical Chemistry Accounts 130, no. 4-6 (November 2, 2011): 725–26. http://dx.doi.org/10.1007/s00214-011-1064-z.
Повний текст джерелаAquilanti, Vincenzo, Simonetta Cavalli, Lev Yu Rusin, and Mikhail B. Sevryuk. "Post-adiabatic approach to atomic and molecular processes: The van der Waals interactions of some open shell systems." Theoretica Chimica Acta 90, no. 4 (February 1995): 225–56. http://dx.doi.org/10.1007/bf01113470.
Повний текст джерелаKitakawa, Colin, Tomohiro Maruyama, Jinta Oonari, Yuki Mitsuta, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi, and Shusuke Yamanaka. "Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems." Molecules 24, no. 4 (February 25, 2019): 821. http://dx.doi.org/10.3390/molecules24040821.
Повний текст джерелаHal�sz, G., �. Vib�k, and S. Suhai. "A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems." International Journal of Quantum Chemistry 68, no. 3 (1998): 151–58. http://dx.doi.org/10.1002/(sici)1097-461x(1998)68:3<151::aid-qua2>3.0.co;2-u.
Повний текст джерелаLindgren, Ingvar. "A coupled-cluster approach to the many-body perturbation theory for open-shell systems." International Journal of Quantum Chemistry 14, S12 (June 18, 2009): 33–58. http://dx.doi.org/10.1002/qua.560140804.
Повний текст джерелаSzymczak, J. J., R. W. Gora, S. Roszak, D. Majumdar, J. Wang, S. J. Grabowski, and J. Leszczynski. "Proton bound open shell systems – theoretical studies on O2H+(O2)n(n = 1–6) complexes." Molecular Physics 104, no. 13-14 (July 10, 2006): 2327–36. http://dx.doi.org/10.1080/00268970600654876.
Повний текст джерелаAltun, Ahmet, Masaaki Saitow, Frank Neese, and Giovanni Bistoni. "Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework." Journal of Chemical Theory and Computation 15, no. 3 (January 31, 2019): 1616–32. http://dx.doi.org/10.1021/acs.jctc.8b01145.
Повний текст джерелаAquilanti, Vincenzo, Roberto Candori, and Fernando Pirani. "Molecular beam studies of weak interactions for open‐shell systems: The ground and lowest excited states of rare gas oxides." Journal of Chemical Physics 89, no. 10 (November 15, 1988): 6157–64. http://dx.doi.org/10.1063/1.455432.
Повний текст джерелаPlakhutin, Boris N., and Ernest R. Davidson. "Comment on “Combined open shell Hartree–Fock theory of atomic-molecular and nuclear systems” [J. Math. Chem. 42 (2007) 177]." Journal of Mathematical Chemistry 45, no. 3 (July 8, 2008): 859–66. http://dx.doi.org/10.1007/s10910-008-9396-1.
Повний текст джерелаGlushkov, V. N., and S. Wilson. "Distributed Gaussian basis sets: Variationally optimizeds-type sets for the open-shell systems HeH and BeH." International Journal of Quantum Chemistry 99, no. 6 (2004): 903–13. http://dx.doi.org/10.1002/qua.20143.
Повний текст джерелаPamuk, H. Önder, and Carl Trindle. "Semiempirical estimation of correlation energy corrections to ionization potentials and dissociation energies for open-shell systems." International Journal of Quantum Chemistry 14, S12 (June 18, 2009): 271–82. http://dx.doi.org/10.1002/qua.560140821.
Повний текст джерелаAquilanti, Vincenzo, Emilio Luzzatti, Fernando Pirani, and Gian Gualberto Volpi. "Molecular beam studies of weak interactions for open‐shell systems: The ground and lowest excited states of ArF, KrF, and XeF." Journal of Chemical Physics 89, no. 10 (November 15, 1988): 6165–75. http://dx.doi.org/10.1063/1.455433.
Повний текст джерелаPeirs, K., D. Van Neck, and M. Waroquier. "Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems." International Journal of Quantum Chemistry 91, no. 2 (2002): 113–18. http://dx.doi.org/10.1002/qua.10405.
Повний текст джерелаPuzzarini, Cristina, and Vincenzo Barone. "Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases." Journal of Chemical Physics 133, no. 18 (November 14, 2010): 184301. http://dx.doi.org/10.1063/1.3503763.
Повний текст джерелаNeogrády, Pavel, and Miroslav Urban. "Spin-Adapted restricted Hartree-Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals." International Journal of Quantum Chemistry 55, no. 2 (July 15, 1995): 187–203. http://dx.doi.org/10.1002/qua.560550214.
Повний текст джерелаPavlov, R. L., J. Maruani, Ya I. Delchev, and R. McWeeny. "Density functional theory for open-shell systems using a local-scaling transformation scheme. I. Single-density energy functional." International Journal of Quantum Chemistry 65, no. 3 (1997): 241–56. http://dx.doi.org/10.1002/(sici)1097-461x(1997)65:3<241::aid-qua5>3.0.co;2-w.
Повний текст джерелаLIU, MIN-HSIEN, KEN-FA CHENG, CHENG CHEN, and YAW-SUN HONG. "SOLVENT EFFECT ON ELECTROPHILIC AND RADICAL SUBSTITUTION OF TOLUENE MONONITRATION REACTIONS." Journal of Theoretical and Computational Chemistry 07, no. 05 (October 2008): 965–76. http://dx.doi.org/10.1142/s0219633608004222.
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