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在“Elsevier电子期刊”中，命中：1,879条，耗时：0.0369831 秒

在所有数据库中总计命中：6,322条

1.The charge and spin currents for Spinor Boltzmann equation beyond gradient approximation

作者：Zheng-Chuan Wang ^{wangzc@ucas.ac.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Quantum Boltzmann equation ; Mesoscopic transport ; Equation of continuity ; Charge and spin current ; Spin transfer torque

刊名：Physica A: Statistical Mechanics and its Applications

出版年：2017

2.A BDDC algorithm with adaptive primal constraints for staggered discontinuous Galerkin approximation of elliptic problems with highly oscillating coefficients

作者：Hyea Hyun Kim^a ; ^{hhkim@khu.ac.kr" class="auth_mail" title="E-mail the corresponding author} ; ^{hyeahyun@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Eric T. Chung^b ; ^{tschung@math.cuhk.edu.hk" class="auth_mail" title="E-mail the corresponding author} ; Chenxiao Xu^c ; ^{chenxiao.xu@stonybrook.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：BDDC algorithm ; Staggered discontinuous Galerkin method ; Primal unknowns ; Generalized eigenvalue problem

刊名：Journal of Computational and Applied Mathematics

出版年：2017

3.Properties of the divalent-Yb compound YbAu₂Si₂ under extreme conditions

作者：J. Ka&scaron ; til^a ; M. Mí ; &scaron ; ek^a ; J. Kamará ; d^a ; Z. Arnold^a ; K. Vlá ; &scaron ; ková ; ^b ; J. Prchal^b ; ^{prchal@karlov.mff.cuni.cz} ; M. Divi&scaron ; ^b ; P. Doležal^b ; J. Prokle&scaron ; ka^b ; J. Valenta^b ; J. Fiká ; ček^b ; A. Rudajevová ; ^b ; D. Kriegner^b

关键词：YbAu2Si2 ; Valence state ; High pressure ; Generalized gradient approximation

刊名：Physica B: Condensed Matter

出版年：2017

4.Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)₂ catalyst

作者：Liyan Zhao^a ; ^b ; Peng He^a ; Liguo Wang^a ; Muhammad Ammar^a ; ^b ; Yan Cao^a ; ^{ycao@ipe.ac.cn} ; Huiquan Li^a

关键词：DFT ; Density Functional Theory ; DMC ; dimethyl carbonate ; DNP ; doubled numerical basis set with a set of polarization functions ; FID ; flame ionization detector ; GC&ndash ; MS ; gas chromatography&ndash ; mass spectrometry ; HDA ; 1 ; 6-hexanediamine ; HDC ; dimethylhexane-1 ; 6-dicarbamate ; HDI ; hexamethylene diisocyanate ; IRC ; intrinsic reaction coordinate ; GGA ; generalized gradient approximation ; LST/QST ; linear synchronous transit and quadratic synchronous transit ; MBPs ; N-methylated by-products ; OEM ; orig

刊名：Catalysis Today

出版年：2017

5.Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction—A first-principles-based kinetic study

作者：Mingxia Zhou^a ; Thong Nguyen-Minh Le^b ; Lam K. Huynh^c ; Bin Liu^a ; ^{binliu@ksu.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：WGSR ; water-gas shift reaction ; DFT ; density functional theory ; BEP ; Brø ; nsted-Evans-Polanyi ; TOF ; turnover frequency ; VASP ; Vienna ab initio simulation package ; GGA-PBE ; generalized gradient approximation Perdew-Burke-Ernzerhof ; NEB ; Nudged Elastic Band ; CatMAP ; Catalysis Microkinetic Analysis Package ; BE ; binding energy

刊名：Catalysis Today

出版年：2017

6.Applications of computational chemistry to the study of the antiradical activity of carotenoids: A review

作者：Debora Luana Monego ; ^{debora.monego@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Marcelo Barcellos da Rosa ; Paulo Cí ; cero do Nascimento

关键词：B3LYP ; Becke ; three-parameter ; Lee-Yang-Parr exchange-correlation functional ; BPW91 ; combination of GGA exchange functional of Becke and GGA correlation functional of Perdew and Wang ; CAR ; carotenoid ; CASMP2 ; complete active space Mø ; ller-Plesset 2nd order perturbation theory ; DFT ; density functional theory ; EA ; electron affinity ; FEDAM ; full-electron donor-acceptor map ; GGA ; generalized gradient approximation ; HOMO ; highest occupied molecular orbital ; IE ; ionization energy ; LUMO ; lowest u

刊名：Food Chemistry

出版年：2017

7.Computational investigations on band structure and optical properties of the BeSe_xTe_1-xalloys through the FP-LAPW approach

作者：K. Hadji^a ; A. Abdiche^b ; ^{abdiche_a@yahoo.fr} ; F. Soyalp^c ; S.Bin Omran^e ; R. Khenata^b ; ^{khenata_rabah@yahoo.fr}

关键词：(II&ndash ; VI) semiconductors ; Wide gap ; BeSexTe1-x ; Optical properties

刊名：Optik - International Journal for Light and Electron Optics

出版年：2017

8.Band offset engineering in C-functionalized boronitrene

作者：K.O. Obodo^a ; ^b ; ^{obodoko@unisa.ac.za} ; N. Chetty^b ; ^c ; J.T. Obodo^d ; ^{joshua.obodo@unn.edu.ng}

关键词：Boronitrene ; Strain ; Electronic properties ; Zigzag short boronitrene

刊名：Computational Materials Science

出版年：2017

9.First principles study of the structural and optoelectronic properties of the A₂InSbO₆ (A = Ca, Sr, Ba) compounds

作者：Kin Mun Wong^a ; ^{km2002wong@gmail.com} ; ^{km2002wong@yahoo.com.sg} ; ^{kmwong@kinmunwong.me} ; Muhammad Irfan^b ; Asif Mahmood^c ; G. Murtaza^d

关键词：Double perovskites ; Direct bandgap ; Chemical bonding ; Dielectric function ; Reflectivity ; Optical conductivity

刊名：Optik - International Journal for Light and Electron Optics

出版年：2017

10.Mechanism of the prolongation of the green afterglow of SrAl₂O₄:Dy³⁺ caused by the use of H₃BO₃ flux

作者：Bao-gai Zhai^a ; Long Yang^a ; Qing-lan Ma^b ; Xianyun Liu^a ; Yuan Ming Huang^a ; ^{dongshanisland@126.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Phosphors ; Afterglow ; Photoluminescence ; Density functional calculation ; Band structure

刊名：Journal of Luminescence

出版年：2017

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