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中国地质文献-英文(27)	SpringerLink电子期刊(18442)	GSW全文库(296)
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在“SpringerLink电子期刊”中，命中：18,442条，耗时：0.0119942 秒

在所有数据库中总计命中：87,458条

1. Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge

作者： Stefano Bosisio ; Antonia S. J. S. Mey…

关键词：SAMPL5 ; Binding free energies ; Host ; guest systems

刊名：Journal of Computer-Aided Molecular Design

出版年：2017

2. Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

作者： Octav Caldararu ; Martin A. Olsson…

关键词：Ligand ; binding affinities ; Host–guest systems ; Density ; functional theory ; Dispersion corrections ; COSMO ; RS ; DLPNO–CCSD(T) ; SAMPL5

刊名：Journal of Computer-Aided Molecular Design

出版年：2017

3. Determination of the Boron and Phosphorus Ionization Energies in Compensated Silicon by Temperature-Dependent Luminescence

作者： Chengquan Xiao ; Deren Yang ; Xuegong Yu ; Luelue Xiang ; Duanlin Que

关键词：Silicon ; Dopant compensation ; Ionization energy ; Luminescence

刊名：Silicon

出版年：2017

4. Radiative ⁸Li(n, γ)⁹Li Capture at Low Energies

作者： S. B. Dubovichenko

关键词：nuclear astrophysics ; light atomic nuclei ; low and astrophysical energies ; elastic scattering ; n8Li system ; potential description ; radiative capture ; total cross sections ; thermonuclear reactions ; potential cluster model ; forbidden states ; classification of orbital states according to the Young tableaux

刊名：Russian Physics Journal

出版年：2017

5. The SAMPL5 host–guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method

作者： Jian Yin ; Niel M. Henriksen…

关键词：SAMPL5 ; Binding free energy ; Binding enthalpy ; Host–guest ; Force field ; Water model

刊名：Journal of Computer-Aided Molecular Design

出版年：2017

6. Effect of Magnetic Field and Shell Thickness on Binding Energies of a ZnSe/ZnS Core Shell Quantum Dot

作者： Bashir Mohi ud din Bhat ; Muhammad Shunaid Parvaiz…

关键词：Core shell quantum dots ; magnetic field ; binding energy ; electronic structure

刊名：Journal of Electronic Materials

出版年：2017

7. Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics

作者： Soumendranath Bhakat ; Pär Söderhjelm

关键词：SAMPL5 ; Host–guest complex ; Metadynamics ; Binding free energy ; MD simulation

刊名：Journal of Computer-Aided Molecular Design

出版年：2017

8. Rapid prediction of interaction energies for nucleoside-containing hydrogen-bonded complexes: Lone-pair dipole moment treatment for adenine, cytosine and guanine

作者： Cuiying Huang ; Qiang Hao ; Changsheng Wang

关键词：Nucleoside ; Lone ; pair dipole ; Hydrogen bond ; Interaction energy

刊名：Chemical Research in Chinese Universities

出版年：2017

9. Free energies of the Potts model on a Cayley tree

作者： U. A. Rozikov ; M. M. Rakhmatullaev

关键词：Cayley tree ; Potts model ; boundary condition ; Gibbs measure ; free energy ; entropy

刊名：Theoretical and Mathematical Physics

出版年：2017

10. Isomeric ratio of ^137mCe to ^137gCe produced in ¹³⁸Ce(γ, n)^137m,gCe photonuclear reaction induced by end-point bremsstrahlung energies from 14 to 17, 21 to 23 and at 19

作者： Tran Duc Thiep ; Truong Thi An…

关键词：Isomeric pair ; End ; point bremsstrahlung energy ; HPGe detector ; 138Ce(γ ; n)137m ; gCe reaction ; The activation method

刊名：Journal of Radioanalytical and Nuclear Chemistry

出版年：2017

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