Artículos de revistas sobre el tema "Open Shell Molecular Systems"
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Nakano, Masayoshi y Benoît Champagne. "Nonlinear optical properties in open-shell molecular systems". Wiley Interdisciplinary Reviews: Computational Molecular Science 6, n.º 2 (25 de febrero de 2016): 198–210. http://dx.doi.org/10.1002/wcms.1242.
Texto completoZhang, Yu, Linqiu Li, Sergei Tretiak y Tammie Nelson. "Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems". Journal of Chemical Theory and Computation 16, n.º 4 (2 de marzo de 2020): 2053–64. http://dx.doi.org/10.1021/acs.jctc.9b00928.
Texto completoFeldt, Milica y Ricardo A. Mata. "Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems". Journal of Chemical Theory and Computation 14, n.º 10 (28 de agosto de 2018): 5192–202. http://dx.doi.org/10.1021/acs.jctc.8b00727.
Texto completoNakano, Masayoshi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa y Benoît Champagne. "Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems". Journal of Physical Chemistry A 121, n.º 4 (20 de enero de 2017): 861–73. http://dx.doi.org/10.1021/acs.jpca.6b11647.
Texto completoNakano, Masayoshi y Benoît Champagne. "Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics". Journal of Physical Chemistry Letters 6, n.º 16 (7 de agosto de 2015): 3236–56. http://dx.doi.org/10.1021/acs.jpclett.5b00956.
Texto completoHaque, Azizul y Uzi Kaldor. "Open-shell coupled-cluster theory applied to atomic and molecular systems". Chemical Physics Letters 117, n.º 4 (junio de 1985): 347–51. http://dx.doi.org/10.1016/0009-2614(85)85242-8.
Texto completoPerlt, Eva, Christina Apostolidou, Melanie Eggers y Barbara Kirchner. "Unrestricted Floating Orbitals for the Investigation of Open Shell Systems". International Journal of Chemistry 8, n.º 1 (26 de enero de 2016): 194. http://dx.doi.org/10.5539/ijc.v8n1p194.
Texto completoCheng, Lixue, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla y 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, n.º 15 (21 de octubre de 2022): 154105. http://dx.doi.org/10.1063/5.0110886.
Texto completoFrishberg, C., L. Cohen y P. Blumenau. "Hartree-fock density matrix equation: Open-shell systems". International Journal of Quantum Chemistry 18, S14 (19 de junio de 2009): 161–65. http://dx.doi.org/10.1002/qua.560180820.
Texto completoPruitt, Spencer R., Dmitri G. Fedorov y Mark S. Gordon. "Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method". Journal of Physical Chemistry A 116, n.º 20 (11 de mayo de 2012): 4965–74. http://dx.doi.org/10.1021/jp302448z.
Texto completoGuseinov, I. I. "Combined Open Shell Hartree–Fock Theory of Atomic–Molecular and Nuclear Systems". Journal of Mathematical Chemistry 42, n.º 2 (17 de mayo de 2006): 177–89. http://dx.doi.org/10.1007/s10910-006-9090-0.
Texto completoMartínez Araya, Jorge Ignacio. "The dual descriptor: Working equations applied on electronic open-shell molecular systems". Chemical Physics Letters 506, n.º 1-3 (abril de 2011): 104–11. http://dx.doi.org/10.1016/j.cplett.2011.02.051.
Texto completoJonas, R. y V. Staemmler. "CEPA calculations of potential energy surfaces for open-shell systems". Zeitschrift f�r Physik D Atoms, Molecules and Clusters 14, n.º 2 (junio de 1989): 143–48. http://dx.doi.org/10.1007/bf01399036.
Texto completoTeixeira Filho, RM, LAC Malbouisson y 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.
Texto completoGupta, Tulika y Gopalan Rajaraman. "Modelling spin Hamiltonian parameters of molecular nanomagnets". Chemical Communications 52, n.º 58 (2016): 8972–9008. http://dx.doi.org/10.1039/c6cc01251e.
Texto completoNAKANO, MASAYOSHI, RYOHEI KISHI, HITOSHI FUKUI, TAKUYA MINAMI, HIROSHI NAGAI, KYOHEI YONEDA, SEAN BONNESS y 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, n.º 01n02 (febrero de 2009): 123–29. http://dx.doi.org/10.1142/s0219581x09005803.
Texto completoNakata, Hiroya, Dmitri G. Fedorov, Kazuo Kitaura y Shinichiro Nakamura. "Extension of the fragment molecular orbital method to treat large open-shell systems in solution". Chemical Physics Letters 635 (agosto de 2015): 86–92. http://dx.doi.org/10.1016/j.cplett.2015.06.040.
Texto completoPonec, Robert, Alicia Torre, Luis Lain y Roberto C. Bochicchio. "Multicenter bonding in open-shell systems. A nonlinear population analysis approach". International Journal of Quantum Chemistry 77, n.º 4 (2000): 710–15. http://dx.doi.org/10.1002/(sici)1097-461x(2000)77:4<710::aid-qua3>3.0.co;2-x.
Texto completoRäsänen, E. y S. Pittalis. "Exchange and correlation energy functionals for two-dimensional open-shell systems". Physica E: Low-dimensional Systems and Nanostructures 42, n.º 4 (febrero de 2010): 1232–35. http://dx.doi.org/10.1016/j.physe.2009.11.128.
Texto completoLee, Mu-Tao, M. M. Fujimoto, S. E. Michelin, I. E. Machado y 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, n.º 20 (28 de octubre de 1992): L505—L510. http://dx.doi.org/10.1088/0953-4075/25/20/002.
Texto completoGuseinov, I. I. "Combined open shell Hartree-Fock theory of atomic and molecular systems constructed from noncharged scalar particles". Physics Essays 27, n.º 3 (9 de septiembre de 2014): 351–55. http://dx.doi.org/10.4006/0836-1398-27.3.351.
Texto completoNakano, 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, n.º 4-6 (13 de enero de 2011): 711–24. http://dx.doi.org/10.1007/s00214-010-0871-y.
Texto completoBacchus-Montabonel, M. C. y K. Amezian. "Theoretical treatment of electron capture processes for closed- and open- shell systems". International Journal of Quantum Chemistry 45, n.º 6 (1993): 709–17. http://dx.doi.org/10.1002/qua.560450618.
Texto completoTOPOL, I. A. y 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, n.º 01 (marzo de 1991): 510–14. http://dx.doi.org/10.1142/s0129183191000792.
Texto completoPoon, Clement y 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, n.º 1 (1 de enero de 2002): 25–30. http://dx.doi.org/10.1139/v01-185.
Texto completoVaara, Juha. "Quantum-Chemical Approach to Nuclear Magnetic Resonance of Paramagnetic Systems". Annales Academiae Scientiarum Fennicae, n.º 1 (30 de mayo de 2023): 96–115. http://dx.doi.org/10.57048/aasf.130117.
Texto completoMackenzie, Campbell F., Peter R. Spackman, Dylan Jayatilaka y Mark A. Spackman. "CrystalExplorermodel energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems". IUCrJ 4, n.º 5 (4 de julio de 2017): 575–87. http://dx.doi.org/10.1107/s205225251700848x.
Texto completoWilcox, Daniel A., Varad Agarkar, Sanjoy Mukherjee y Bryan W. Boudouris. "Stable Radical Materials for Energy Applications". Annual Review of Chemical and Biomolecular Engineering 9, n.º 1 (7 de junio de 2018): 83–103. http://dx.doi.org/10.1146/annurev-chembioeng-060817-083945.
Texto completoArgaez, C. y 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, n.º 3 (2016): 269–92. http://dx.doi.org/10.4310/maa.2016.v23.n3.a4.
Texto completoYamaguchi, K., M. Okumura, K. Takada y S. Yamanaka. "Instability in chemical bonds. II. Theoretical studies of exchange-coupled open-shell systems". International Journal of Quantum Chemistry 48, S27 (13 de marzo de 1993): 501–15. http://dx.doi.org/10.1002/qua.560480848.
Texto completoNAKANO, MASAYOSHI, SATORU YAMADA, RYOHEI KISHI, MASAHIRO TAKAHATA, TOMOSHIGE NITTA y 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, n.º 03n04 (diciembre de 2004): 411–16. http://dx.doi.org/10.1142/s0218863504002031.
Texto completoWillitsch, Stefan, Frédéric Merkt, Mihály Kállay y Jürgen Gauss. "Thermochemical properties of small open-shell systems: experimental and high-levelab initioresults for NH2and". Molecular Physics 104, n.º 9 (10 de mayo de 2006): 1457–61. http://dx.doi.org/10.1080/13895260500518551.
Texto completoAquilanti, V., R. Candori, E. Luzzatti, F. Pirani y 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, n.º 9 (noviembre de 1986): 5377–78. http://dx.doi.org/10.1063/1.451159.
Texto completoNakano, 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, n.º 4-6 (2 de noviembre de 2011): 725–26. http://dx.doi.org/10.1007/s00214-011-1064-z.
Texto completoAquilanti, Vincenzo, Simonetta Cavalli, Lev Yu Rusin y 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, n.º 4 (febrero de 1995): 225–56. http://dx.doi.org/10.1007/bf01113470.
Texto completoKitakawa, Colin, Tomohiro Maruyama, Jinta Oonari, Yuki Mitsuta, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi y 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, n.º 4 (25 de febrero de 2019): 821. http://dx.doi.org/10.3390/molecules24040821.
Texto completoHal�sz, G., �. Vib�k y S. Suhai. "A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems". International Journal of Quantum Chemistry 68, n.º 3 (1998): 151–58. http://dx.doi.org/10.1002/(sici)1097-461x(1998)68:3<151::aid-qua2>3.0.co;2-u.
Texto completoLindgren, Ingvar. "A coupled-cluster approach to the many-body perturbation theory for open-shell systems". International Journal of Quantum Chemistry 14, S12 (18 de junio de 2009): 33–58. http://dx.doi.org/10.1002/qua.560140804.
Texto completoSzymczak, J. J., R. W. Gora, S. Roszak, D. Majumdar, J. Wang, S. J. Grabowski y J. Leszczynski. "Proton bound open shell systems – theoretical studies on O2H+(O2)n(n = 1–6) complexes". Molecular Physics 104, n.º 13-14 (10 de julio de 2006): 2327–36. http://dx.doi.org/10.1080/00268970600654876.
Texto completoAltun, Ahmet, Masaaki Saitow, Frank Neese y 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, n.º 3 (31 de enero de 2019): 1616–32. http://dx.doi.org/10.1021/acs.jctc.8b01145.
Texto completoAquilanti, Vincenzo, Roberto Candori y 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, n.º 10 (15 de noviembre de 1988): 6157–64. http://dx.doi.org/10.1063/1.455432.
Texto completoPlakhutin, Boris N. y 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, n.º 3 (8 de julio de 2008): 859–66. http://dx.doi.org/10.1007/s10910-008-9396-1.
Texto completoGlushkov, V. N. y S. Wilson. "Distributed Gaussian basis sets: Variationally optimizeds-type sets for the open-shell systems HeH and BeH". International Journal of Quantum Chemistry 99, n.º 6 (2004): 903–13. http://dx.doi.org/10.1002/qua.20143.
Texto completoPamuk, H. Önder y 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 (18 de junio de 2009): 271–82. http://dx.doi.org/10.1002/qua.560140821.
Texto completoAquilanti, Vincenzo, Emilio Luzzatti, Fernando Pirani y 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, n.º 10 (15 de noviembre de 1988): 6165–75. http://dx.doi.org/10.1063/1.455433.
Texto completoPeirs, K., D. Van Neck y 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, n.º 2 (2002): 113–18. http://dx.doi.org/10.1002/qua.10405.
Texto completoPuzzarini, Cristina y 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, n.º 18 (14 de noviembre de 2010): 184301. http://dx.doi.org/10.1063/1.3503763.
Texto completoNeogrády, Pavel y 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, n.º 2 (15 de julio de 1995): 187–203. http://dx.doi.org/10.1002/qua.560550214.
Texto completoPavlov, R. L., J. Maruani, Ya I. Delchev y 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, n.º 3 (1997): 241–56. http://dx.doi.org/10.1002/(sici)1097-461x(1997)65:3<241::aid-qua5>3.0.co;2-w.
Texto completoLIU, MIN-HSIEN, KEN-FA CHENG, CHENG CHEN y YAW-SUN HONG. "SOLVENT EFFECT ON ELECTROPHILIC AND RADICAL SUBSTITUTION OF TOLUENE MONONITRATION REACTIONS". Journal of Theoretical and Computational Chemistry 07, n.º 05 (octubre de 2008): 965–76. http://dx.doi.org/10.1142/s0219633608004222.
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