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Wiley电子期刊(15)	ProQuest学位论文(5)	GSW全文库(6)	ACS电子期刊(809)
SpringerLink电子期刊(345)	NATURE电子期刊(18)	Elsevier电子期刊(980)

在“Elsevier电子期刊”中，命中：980条，耗时：0.1189139 秒

在所有数据库中总计命中：2,178条

1.A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid

作者：Vijisha K. Rajan ; K. Muraleedharan ; ^{kmuralika@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：GA ; Gallic acid ; DFT ; density functional theory ; NBO ; Natural Bond Orbital ; ESP ; electrostatic potential ; SDF ; standard data file ; GJF ; Gaussian Job File ; HOMO ; Highest Occupied Molecular Orbital ; LUMO ; Lowest Unoccupied Molecular Orbital ; AIP ; Adiabatic Ionization Potential ; ETE ; Electron Transfer Enthalpy ; BDE ; bond dissociation energy ; HAT ; hydrogen atom transfer ; SET ; single electron transfer ; SET-PT ; single-electron transfer followed by proton transfer ; PDE ; proton dissociation energy ; SPLE

刊名：Food Chemistry

出版年：2017

2.SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

作者：Swarnava Ghosh ; Phanish Suryanarayana ; ^{phanish.suryanarayana@ce.gatech.edu}

关键词：Electronic structure ; Real-space ; Finite-differences ; Electrostatics ; Atomic forces ; Parallel computing

刊名：Computer Physics Communications

出版年：2017

3.Organic passivation of silicon through multifunctional polymeric interfaces

作者：Mariela Lizet Castillo^a ; Asli Ugur^b ; Hossein Sojoudi^c ; Nathan Nakamura^d ; Zhe Liu^e ; Fen Lin^e ; Riley E. Brandt^a ; Tonio Buonassisi^a ; B. Reeja-Jayan^d ; Karen K. Gleason^b ; ^{kkgleasn@mit.edu}

关键词：Silicon ; Organic passivation ; Chemical vapor deposition ; Solar cells

刊名：Solar Energy Materials and Solar Cells

出版年：2017

4.Histone Acetylation Regulates Chromatin Accessibility: Role of H4K16 in Inter-nucleosome Interaction

作者：Ruihan Zhang¹ ; Jochen Erler¹ ; Jö ; rg Langowski¹ ; ^jl@dkfz.de

刊名：Biophysical Journal

出版年：2017

5.Encapsulation of cisplatin as an anti-cancer drug into boron-nitride and carbon nanotubes: Molecular simulation and free energy calculation

作者：Sara Roosta^a ; Seyed Majid Hashemianzadeh^a ; ^{hashemianzadeh@iust.ac.ir" class="auth_mail" title="E-mail the corresponding author} ; Sepideh Ketabi^b ; ^{sepidehketabi@yahoo.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Monte Carlo simulation ; Encapsulation ; Boron-nitride nanotube ; Carbon nanotube ; Solvation free energy

刊名：Materials Science & Engineering C

出版年：2016

6.Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding

作者：Nicolas Foloppe ; ^{n.foloppe@vernalis.com" class="auth_mail" title="E-mail the corresponding author} ; I-Jen Chen ; ^{i.chen@vernalis.com" class="auth_mail" title="E-mail the corresponding author}

关键词：ACE ; angiotensin converting enzyme ; DHFR ; dihydrofolate reductase ; Diel ; distance-dependent dielectric ; FF ; force field ; GB ; generalized Born solvation model ; GlobMin_Diel ; global energy minimum obtained with a distant-dependent dielectric constant ; GlobMin_GB ; global energy minimum obtained with a GB solvation model ; GlobMin_Vac ; global energy minimum obtained in vacuo ; GPU ; Graphical Processing Unit ; GUI ; graphical user interface ; LowModeMD ; search method combining low-mode moves and molecular

刊名：Bioorganic & Medicinal Chemistry

出版年：2016

7.Computational assessment of several hydrogen-free high energy compounds

作者：Bisheng Tan^a ; ^{tanbs_my@caep.cn" class="auth_mail" title="E-mail the corresponding author} ; Ming Huang^a ; Xinping Long^b ; ; Jinshan Li^a ; Guijuan Fan^a

关键词：Isomerization ; Bond-separation energy ; Molecular electrostatic potentials ; Thermodynamic property ; Detonation performance

刊名：Journal of Molecular Graphics and Modelling

出版年：2016

8.Conformational and electrostatic analysis of S_N1 donor analogue glycomimetic inhibitors of ST3Gal-I mammalian sialyltransferase

作者：Werner Crous ; Kevin J. Naidoo ; ^{kevin.naidoo@uct.ac.za" class="auth_mail" title="E-mail the corresponding author}

关键词：Sialyltransferase ; Transition State Analogues ; Cancer inhibitors ; ST3Gal-I ; Free Energy Modeling

刊名：Bioorganic & Medicinal Chemistry

出版年：2016

9.Poisson-Boltzmann model for protein-surface electrostatic interactions and grid-convergence study using the PyGBe code

作者：Christopher D. Cooper^a ; ^b ; ^{christopher.cooper@usm.cl" class="auth_mail" title="E-mail the corresponding author} ; Lorena A. Barba^c ; ^{labarba@gwu.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Biomolecular electrostatics ; Protein surface interaction ; Implicit solvent ; Poisson&ndash ; Boltzmann ; Boundary element method ; Treecode ; Python ; CUDA

刊名：Computer Physics Communications

出版年：2016

10.Voltage optimization of a 4-element injection lens on a hemispherical spectrograph with virtual entry aperture

作者：G. Martí ; nez^a ; M. Ferná ; ndez-Martí ; n^a ; O. Sise^b ; I. Madesis^c ; ^d ; A. Dimitriou^c ; ^d ; ; A. Laoutaris^e ; T.J.M. Zouros^c ; ^d

关键词：Hemispherical deflector analyzer ; 4-element electrostatic lens ; Energy resolution ; Electron spectrometers ; Charged particle optics

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2016

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