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在“Elsevier电子期刊”中，命中：759条，耗时：0.0149623 秒

在所有数据库中总计命中：1,313条

1.5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one (naringenin): X-ray diffraction structures of the naringenin enantiomers and DFT evaluation of the preferred ground-state structures and thermodynamics for racemization

作者：Volodymyr V. Nesterov^a ; Lev N. Zakharov^b ; Vladimir N. Nesterov^a ; ^{vladimir.nesterov@unt.edu} ; Jose G. Calderon^a ; Antonella Longo^c ; Khadiza Zaman^c ; Feroza Kaneez Choudhury^c ; William Farrell^d ; Vladimir Shulaev^c ; Michael G. Richmond^a

关键词：Naringenin ; Chiral SCF ; Circular dichroism ; Crystal structure ; DFT calculations

刊名：Journal of Molecular Structure

出版年：2017

2.A finite element approach to self-consistent field theory calculations of multiblock polymers

作者：David M. Ackerman^a ; Kris Delaney^b ; Glenn H. Fredrickson^b ; Baskar Ganapathysubramanian^a ; ^{baskarg@iastate.edu}

关键词：Finite elements ; Polymer theory ; Self-consistent field theory ; High performance computing

刊名：Journal of Computational Physics

出版年：2017

3.Electronic and structural properties of Cob(I)alamin: Ramifications for B₁₂-dependent processes

作者：Manoj Kumar^a ; ^b ; Pawel M. Kozlowski^a ; ^c ; ^{pawel@louisville.edu}

关键词：CNCbl ; cyanocobalamin ; AdoCbl ; adenosylcobalamin ; MeCbl ; methylcobalamin ; CoIIICbl ; cob(III)alamin ; CoIICbl ; cob(II)alamin ; CoICbl ; cob(I)alamin ; MetH ; methionine synthase ; CoFeSP ; corrinoid/Fe-S protein ; MtaBC ; methanol-cobalamin methyltransferase ; Im ; imidazole ; DFT ; density functional theory ; QM/MM ; quantum mechanics/molecular mechanics ; CASSCF ; complete active space self-consistent field ; CASPT2 ; complete active space perturbation theory ; ONIOM ; our own n-layered integrated molecular orbital

刊名：Coordination Chemistry Reviews

出版年：2017

4.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

5.Insight into regulation of emission color and photodeactivation process from heteroleptic to homoleptic Ir(III) complexes

关键词：Homoleptic ; Heteroleptic ; Ir(III) complex ; Emissive rule ; Quantum yield

刊名：Journal of Luminescence

出版年：2017

6.Tunneling conductance through the half-metal/conical magnet/superconductor junctions in the adiabatic and non-adiabatic regimes: Self-consistent calculations

作者：P. Wó ; jcik^a ; ^{pawel.wojcik@fis.agh.edu.pl" class="auth_mail" title="E-mail the corresponding author} ; M. Zegrodnik^b ; B. Rzeszotarski^a ; J. Adamowski^a

关键词：SC/FM junctions ; Andreev reflection ; Anomalous Andreev reflection ; Triplet pairing

刊名：Physica E: Low-dimensional Systems and Nanostructures

出版年：2016

7.Differential sensing of fluoride and cyanide ions by using Dicyano substituted benzimidazole probe

作者：Akul Sen Gupta¹ ; Aparna Garg¹ ; Kamaldeep Paul ; Vijay Luxami ; ^{vluxami@thapar.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：ESIPT ; Chemosensor ; TD-SCF ; Fluorescence ; Benzimidazole

刊名：Journal of Luminescence

出版年：2016

8.Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

作者：Swarnava Ghosh ; Phanish Suryanarayana ; ^{phanish.suryanarayana@ce.gatech.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Finite-differences ; Real-space ; Fixed-point ; Anderson mixing ; Conjugate gradient ; Electronic structure

刊名：Journal of Computational Physics

出版年：2016

9.Ab-initio study on the structural and spectral properties of Ce³⁺ in strontium silicates phosphors

作者：Jun Cheng^a ; Jiajia Cai^a ; Jun Wen^b ; Yonghu Chen^a ; Min Yin^a ; Changkui Duan^a ; ^{ckduan@ustc.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Strontium silicates ; Ab-initio calculations ; Ce3+ ions ; Spectral parameters

刊名：Journal of Luminescence

出版年：2016

10.Steric stabilising properties of hydrophobically modified starch: Amylose vs. amylopectin

作者：Rammile Ettelaie^a ; ^{r.ettelaie@leeds.ac.uk" class="auth_mail" title="E-mail the corresponding author} ; Melvin Holmes^a ; Jianshe Chen^b ; Amin Farshchi^c

关键词：Hydrophobically modified starch ; Steric stability ; Highly branched polysaccharides ; Self-consistent-field theory ; Emulsion stability

刊名：Food Hydrocolloids

出版年：2016

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