Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions (English)
- New search for: de Andrade, Micael D
- New search for: de Andrade, Micael D
- New search for: Sobrinho, Antonio M. de C
- New search for: Malbouisson, Luiz A. C
In:
Journal of molecular modeling
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23
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2017
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ISSN:
- Article (Journal) / Print
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Title:Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions
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Published in:Journal of molecular modeling ; 23, 10 ; 1-8
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- New search for: Springer
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Place of publication:Berlin
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Publication date:2017
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.06 / 35.06
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Table of contents – Volume 23, Issue 10
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Complexes of arzanol with a Cu2+ ion: a DFT studyMammino, Liliana et al. | 2017
- 1
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Computational study on acetophenone in amorphous polyethyleneIwata, Shinya / Uehara, Hiroaki / Takada, Tatsuo et al. | 2017
- 1
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Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solventsAissaoui, Tayeb / Benguerba, Yacine / AlOmar, Mohamed Khalid / AlNashef, Inas M. et al. | 2017
- 1
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Bond length pattern associated with charge carriers in armchair graphene nanoribbonsTeixeira, Jonathan Fernando / Oliveira Neto, Pedro Henrique / Cunha, Wiliam Ferreira / Ribeiro, Luiz Antonio Jr. / Silva, Geraldo Magela et al. | 2017
- 1
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An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytesSajid, Hasnain / Mahmood, Tariq / Ayub, Khurshid et al. | 2017
- 1
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New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonistsOliveira, Aline A. / Lipinski, Célio F. / Pereira, Estevão B. / Honorio, Kathia M. / Oliveira, Patrícia R. / Weber, Karen C. / Romero, Roseli A. F. / Sousa, Alexsandro G. / Silva, Albérico B. F. et al. | 2017
- 1
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Conformational rearrangement of 1,2-d(GG) intrastrand cis-diammineplatinum crosslinked DNA is driven by counter-ion penetration within the minor groove of the modified siteGantchev, Tsvetan G. / Petkov, Peicho St. / Hunting, Darel J. et al. | 2017
- 1
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DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy centerSolano, Jesús Ramírez / Baños, Alejandro Trejo / Durán, Álvaro Miranda / Quiroz, Eliel Carvajal / Irisson, Miguel Cruz et al. | 2017
- 1
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DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorptionZhao, Lei / Gu, Feng Long / Kim, Minjae / Miao, Maosheng / Zhang, Rui-Qin et al. | 2017
- 1
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The crystal density of nitrogen cubane and other polynitrogen speciesMoxnes, John F. et al. | 2017
- 1
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The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation studyWang, Huanjie / Meng, Fancui et al. | 2017
- 1
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Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles studyZong, He-Hou / Zhang, Lei / Zhang, Wei-bin / Jiang, Sheng-Li / Yu, Yi / Chen, Jun et al. | 2017
- 1
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Computational study of vicarious nucleophilic substitution reactionsMeneses, Lorena / Morocho, Shirley / Castellanos, Alejandra / Cuesta, Sebastián et al. | 2017
- 1
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d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristicsGorb, Leonid / Zubatiuk, Tatiana A. / Zubatyuk, Roman / Hovorun, Dmytro / Leszczynski, Jerzy et al. | 2017
- 1
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Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulationMukherjee, Debasish / Bhattacharyya, Dhananjay et al. | 2017
- 1
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Rational redesign of a cation···π···π stacking at cardiovascular Fbw7–Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interactionZhou, Jing / Wang, Yao-Sheng et al. | 2017
- 1
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Polarization, donor–acceptor interactions, and covalent contributions in weak interactions: a clarificationClark, Timothy et al. | 2017
- 1
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Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexesChaparro, Diego / Alí-Torres, Jorge et al. | 2017
- 1
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N Formula Not Shown azide anion confined inside finite-size carbon nanotubesBattaglia, S. / Evangelisti, S. / Faginas-Lago, N. / Leininger, T. et al. | 2017
- 1
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Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniproteinNásztor, Z. / Dér, A. / Bogár, F. et al. | 2017
- 1
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Investigation of the ‘double cross’ splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulationWang, Linyuan / Ke, Hao / Ma, Jie / Liu, Jian et al. | 2017
- 1
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Discovering protein−ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsetsMitchell, Miguel O. et al. | 2017
- 1
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A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubesHou, Na / Wu, Yuan-Yuan / Wei, Qing / Liu, Xiao-Li / Ma, Xiao-Juan / Zhang, Min / Zhang, Jing-Juan / Wang, Bing-Qiang / Wu, Hai-Shun et al. | 2017
- 1
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Carbon dioxide capture by planar (AlN)n clusters (n=3–5)Guo, Chen / Wang, Chong et al. | 2017
- 1
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A CASSCF/CASPT2 investigation on electron detachments from ScSi n − (n = 4–6) clustersNguyen, Minh Thao / Tran, Quoc Tri / Tran, Van Tan et al. | 2017
- 1
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Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutionsAndrade, Micael D. / Sobrinho, Antonio M. de C. / Malbouisson, Luiz A. C. et al. | 2017
- 1
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Calculating the geometry and Raman spectrum of physiological bis(l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systemsSabolović, Jasmina / Ramek, Michael / Marković, Marijana et al. | 2017
- 1
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Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitriniteYu, Song / Bo, Jiang / Jiahong, Li et al. | 2017
- 1
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Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulationHang, Gui-yun / Yu, Wen-li / Wang, Tao / Wang, Jin-tao / Li, Zhen et al. | 2017
- 1
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N 3 − $_{3}^{-}$ azide anion confined inside finite-size carbon nanotubesBattaglia, Stefano et al. | 2017
- 1
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N azide anion confined inside finite-size carbon nanotubesBattaglia, Stefano / Evangelisti, Stefano / Faginas-Lago, Noelia / Leininger, Thierry et al. | 2017