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在“Elsevier电子期刊”中，命中：157,528条，耗时：0.1509276 秒

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1.Partition of unity finite element method for quantum mechanical materials calculations

作者：J.E. Pask^a ; ^{pask1@llnl.gov} ; N. Sukumar^b ; ^{pask1@llnl.gov}

关键词：Electronic structure calculations ; Density functional theory ; Kohn&ndash ; Sham equations ; Finite elements ; Partition of unity enrichment ; Adaptive quadrature

刊名：Extreme Mechanics Letters

出版年：2017

2.GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

作者：Weile Jia^a ; ^b ; ^{jiawl@sccas.cn} ; Jue Wang^a ; ^{wangjue@sccas.cn} ; Xuebin Chi^a ; ^chi@sccas.cn ; Lin-Wang Wang^c ; ^{lwwang@lbl.gov}

关键词：Electronic structure calculations ; LS3DF ; GPU

刊名：Computer Physics Communications

出版年：2017

3.Phase stability testing and phase equilibrium calculation at specified internal energy, volume, and moles

作者：Tomá ; &scaron ; Smejkal ; Jiří ; Miky&scaron ; ka ; ^{jiri.mikyska@fjfi.cvut.cz" class="auth_mail" title="E-mail the corresponding author}

关键词：Phase equilibrium calculation ; UVN specification ; Isochoric-isoenergetic flash problem ; Entropy maximization ; Modified Newton method ; Modified Cholesky factorization

刊名：Fluid Phase Equilibria

出版年：2017

4.Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione (MBCND)

作者：Shimaa Abdel Halim ; ^{shimaaquantum@ymail.com} ; Magdy A. Ibrahim

关键词：TD-DFT ; Theoretical investigation ; 2-Aminochromone-3-carboxaldehyde ; Chromeno[2 ; 3-b]pyridine ; Cyclocondensation ; UV-spectra ; MO-calculation ; NBO and NLO analysis

刊名：Journal of Molecular Structure

出版年：2017

5.The molecular structure of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical calculations

作者：Oleg A. Pimenov ; ^{oleg.pimenov1988@mail.ru} ; Natalya V. Belova ; Valery V. Sliznev

关键词：Lanthanide dipivaloylmethanato ; Gas-phase electron diffraction ; Quantum chemical calculations ; Molecular structure ; Internal rotation ; NBO analysis ; QTAIM

刊名：Journal of Molecular Structure

出版年：2017

6.First principles calculations of beryllium stability in zirconium surfaces

作者：Abhinav C.P. Jain ; Dallas R. Trinkle ; ^{dtrinkle@illinois.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Zirconium ; Zirconium alloys ; Surface segregation ; Electronic structure ; First-principles calculation

刊名：Acta Materialia

出版年：2017

7.Coupled neutronics-fuel behavior calculations in steady state using the Serpent 2 Monte Carlo code

作者：Ville Valtavirta ; ^{ville.valtavirta@vtt.fi" class="auth_mail" title="E-mail the corresponding author} ; Jaakko Leppä ; nen ; Tuomas Viitanen

关键词：Monte Carlo ; Multi-physics ; Temperature feedback ; Fuel behavior ; Effective fuel temperature ; Coupled calculation

刊名：Annals of Nuclear Energy

出版年：2017

8.Temperature dependent phase stability of Ti(C_1−xN_x) solid solutions using first-principles calculations

作者：Jiwoong Kim^a ; ^b ; ^{jwk@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author} ; Hanjung Kwon^a ; ^b ; ^{hanjungkwon@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author} ; Chang Woo Kwon^c ; ^{cwkwon@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author}

关键词：Thermal properties ; Carbides ; Nitrides ; Structural applications ; Thermal applications ; First principles calculations

刊名：Ceramics International

出版年：2017

9.Error calculation of the HOSVD-based rule base reduction in hierarchical fuzzy systems

作者：Edit Tó ; th-Laufer^a ; ^{laufer.edit@bgk.uni-obuda.hu" class="auth_mail" title="E-mail the corresponding author} ; Andrá ; s Rö ; vid^b ; Má ; rta Taká ; cs^b ; ^c

关键词：Fuzzy inference systems ; HOSVD ; Rule base reduction ; Error calculation ; Reduction optimization

刊名：Fuzzy Sets and Systems

出版年：2017

10.Molecular and supramolecular properties of nitroaromatic thiosemicarbazones: Synthesis, spectroscopy, X-ray structure elucidation and DFT calculations

作者：L.C. Dias^a ; G.M. de Lima^a ; ^{gmlima@ufmg.br} ; C.B. Pinheiro^b ; M.A.C. Nascimento^c ; R.S. Bitzer^c ; ^{rodrigobitzer@gmail.com}

关键词：Nitroaromatic compounds ; Thiosemicarbazones ; X-ray structure analysis ; Hirshfeld surface analysis ; DFT calculations

刊名：Journal of Molecular Structure

出版年：2017

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