Artículos de revistas sobre el tema "Moller-Plesset Perturbation"
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Wolinski, Krzysztof. "Moller-Plesset perturbation theory with two-configurational reference wavefunction". Theoretica Chimica Acta 82, n.º 6 (1992): 459–71. http://dx.doi.org/10.1007/bf01129103.
Texto completoLi, Qingxu, Xianju Zhou y Shiwei Yin. "Electron Correlation Effects on the Longitudinal Polarizabilities and Second Hyperpolarizabilities of Polyenes: A Finite Field Study". International Journal of Photoenergy 2014 (2014): 1–6. http://dx.doi.org/10.1155/2014/346272.
Texto completoMaroulis, G. y A. J. Thakkar. "Static hyperpolarisabilities and polarisabilities for Be: a fourth-order Moller-Plesset perturbation theory calculation". Journal of Physics B: Atomic, Molecular and Optical Physics 21, n.º 23 (14 de diciembre de 1988): 3819–31. http://dx.doi.org/10.1088/0953-4075/21/23/004.
Texto completoRemko, Milan. "Ab initio study of the configuration and protonation of thiocarbamic acid". Collection of Czechoslovak Chemical Communications 54, n.º 2 (1989): 297–302. http://dx.doi.org/10.1135/cccc19890297.
Texto completoZHANG, D. W. y J. Z. H. ZHANG. "FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES". Journal of Theoretical and Computational Chemistry 03, n.º 01 (marzo de 2004): 43–49. http://dx.doi.org/10.1142/s0219633604000891.
Texto completoRemko, Milan. "Ab initio MO study of protonation of carbamic acid, methyl carbamate and methyl N-methylcarbamate". Collection of Czechoslovak Chemical Communications 53, n.º 6 (1988): 1141–48. http://dx.doi.org/10.1135/cccc19881141.
Texto completoLiegener, C. M. "Third-order many-body perturbation theory in the Moller-Plesset partitioning applied to an infinite alternating hydrogen chain". Journal of Physics C: Solid State Physics 18, n.º 32 (20 de noviembre de 1985): 6011–22. http://dx.doi.org/10.1088/0022-3719/18/32/012.
Texto completoHe, Yuan y Dieter Cremer. "Assessment of higher order correlation effects with the help of Moller-Plesset perturbation theory up to sixth order". Molecular Physics 98, n.º 18 (septiembre de 2000): 1415–32. http://dx.doi.org/10.1080/002689700417538.
Texto completoPople, J. A., M. Head-Gordon y Krishnan Raghavachari. "Corrections to correlations energies beyond fourth order moller-plesset (MP4) perturbation theory. Contributions of single, double, and triple substitutions". International Journal of Quantum Chemistry 34, S22 (12 de marzo de 1988): 377–82. http://dx.doi.org/10.1002/qua.560340842.
Texto completoGAO, YI, YU ZHAO y X. C. ZENG. "REEXAMINATION OF LOW ENERGY STRUCTURES OF ${\rm Au}_{4}^{-}$ AND Au4". Journal of Theoretical and Computational Chemistry 09, supp01 (enero de 2010): 1–7. http://dx.doi.org/10.1142/s0219633610005499.
Texto completoDanilov, V. I. y V. M. Anisimov. "The study of the canonical Watson-Crick DNA base pairs by Moller-Plesset perturbation method: the nature of their stability". Biopolymers and Cell 20, n.º 1-2 (20 de marzo de 2004): 71–76. http://dx.doi.org/10.7124/bc.000693.
Texto completoTan, Xiaojun, Ping Li, Weihua Wang, Gengxiu Zheng y Qiufen Wang. "A theoretical study of the mechanism of the addition reaction between carbene and azacyclopropane". Journal of the Serbian Chemical Society 75, n.º 5 (2010): 649–57. http://dx.doi.org/10.2298/jsc090303031t.
Texto completoAzimi, Samira y Arvi Rauk. "On the Involvement of Copper Binding to the N-Terminus of the Amyloid Beta Peptide of Alzheimer's Disease: A Computational Study on Model Systems". International Journal of Alzheimer's Disease 2011 (2011): 1–15. http://dx.doi.org/10.4061/2011/539762.
Texto completoRayne, Sierra y Kaya Forest. "Benchmarking semiempirical, Hartree–Fock, DFT, and MP2 methods against the ionization energies and electron affinities of short- through long-chain [n]acenes and [n]phenacenes". Canadian Journal of Chemistry 94, n.º 3 (marzo de 2016): 251–58. http://dx.doi.org/10.1139/cjc-2015-0526.
Texto completoSHALABI, A. S., KH M. EID, M. A. KAMEL y Z. M. FATHI. "M CENTER DIFFUSION, EXCITONS AND ADSORPTIVITY OF ATOMIC H AND He ON LiH (001) SURFACE: ab initio STUDY". International Journal of Modern Physics C 11, n.º 08 (diciembre de 2000): 1491–507. http://dx.doi.org/10.1142/s0129183100001498.
Texto completoWang, Jian, Leif A. Eriksson, Russell J. Boyd, Zheng Shi y Benny G. Johnson. "Diazasilene (SiNN): a comparative study of electron density distributions derived from Hartree-Fock, second-order Moller-Plesset perturbation theory, and density functional methods". Journal of Physical Chemistry 98, n.º 7 (febrero de 1994): 1844–50. http://dx.doi.org/10.1021/j100058a021.
Texto completoGhafoor, Sidra, Asim Mansha, Sadia Asim, Muhammad Usman, Ameer Fawad Zahoor y Hafiz Saqib Ali. "The structural, spectral, frontier molecular orbital and thermodynamic analysis of 2-hydroxy 2-methyl propiophenone by MP2 and B3LYP methods". Journal of Theoretical and Computational Chemistry 19, n.º 05 (31 de julio de 2020): 2050020. http://dx.doi.org/10.1142/s0219633620500200.
Texto completoLuo, Jun, Xiaofeng Li, Dingding Xiang, Chenglu Zeng, Hongjing Dai, Dawang Wu y Maoqi Cao. "P … π Bonds in Complexes of C2H2 … PH2X (X = H, F, Cl, Br, I): Quantum Chemical Analysis". Journal of Physics: Conference Series 2553, n.º 1 (1 de agosto de 2023): 012069. http://dx.doi.org/10.1088/1742-6596/2553/1/012069.
Texto completoNovoa, Juan J. "A quantum approach to the mechanism of electrochemical reductions". Canadian Journal of Chemistry 64, n.º 12 (1 de diciembre de 1986): 2359–64. http://dx.doi.org/10.1139/v86-389.
Texto completo"The thermochemistry and reaction pathways of energetic material decomposition and combustion". Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences 339, n.º 1654 (15 de mayo de 1992): 365–76. http://dx.doi.org/10.1098/rsta.1992.0042.
Texto completoSOSA, C. y H. B. SCHLEGEL. "ChemInform Abstract: Calculated Barrier Heights for OH + C2H2 and OH + C2H4 Using Unrestricted Moller-Plesset Perturbation Theory with Spin Annihilation." ChemInform 18, n.º 44 (3 de noviembre de 1987). http://dx.doi.org/10.1002/chin.198744088.
Texto completo邱梓恒, Ahmed Yousif Ghazal, 龙金友 y 张嵩. "Theoretical studies on molecular conformers and infrared spectra of Triethylamine". Acta Physica Sinica, 2022, 0. http://dx.doi.org/10.7498/aps.71.20220123.
Texto completoPatil, Vaishali M., Rohan R. Narkhede, Neeraj Masand, Rameshwar S. Cheke y Krishnan Balasubramanian. "Molecular insights into Resveratrol and its analogs as SARS-CoV-2 (COVID-19) protease inhibitors". Coronaviruses 01 (18 de diciembre de 2020). http://dx.doi.org/10.2174/2666796701999201218142828.
Texto completoRayne, Sierra, Sierra Rayne y Kaya Forest. "Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes". Nature Precedings, 8 de noviembre de 2011. http://dx.doi.org/10.1038/npre.2011.6578.
Texto completoRayne, Sierra y Kaya Forest. "Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes". Nature Precedings, 8 de noviembre de 2011. http://dx.doi.org/10.1038/npre.2011.6578.1.
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