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gradient and other corrections 32 local density approximation 32 71.15.Mb Density functional theory 31 Density functional theory 11 71.20.Nr Semiconductor compounds 5 62.20.Dc Elasticity 4 Density functional 4 density functional calculations 4 density functional theory 4 elastic constants 4 71.15.Nc Total energy and cohesive energy calculations 3 71.20.-b Electron density of states and band structure of crystalline solids 3 74.62.Fj Pressure effects 3 31.15.Ew Density-functional theory 2 61.72.Ji Point defects (vacancies 2 62.20.de Elastic moduli 2 71.15.-m Methods of electronic structure calculations 2 71.15.Dx Computational methodology (Brillouin zone sampling 2 71.20.Lp Intermetallic compounds 2 71.27.+a Strongly correlated electron systems 2 74.25.Jb Electronic structure 2 74.72.Bk Y-based cuprates 2 78.20.Ci Optical constants 2 Mo 2 Mode coupling theory 2 adsorption 2 band structure 2 dissociation 2 etc.) 2 heavy fermions 2 hydrogen 2 iterative diagonalization 2 pseudopotential construction) 2 work function 2 31.15.Ar Ab-initio calculations 1 31.15.E- Density-functional theory 1 31.15.xv Molecular dynamics and other numerical methods 1 33.20.Fb Raman and Rayleigh spectra (including optical scattering) 1 33.25.+k Nuclear resonance and relaxation 1 4-ethylbenzenethiol 1
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Undetermined 69 English 2
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Bouhemadou, A. 3 Khenata, R. 3 XIAO, H. Y. 3 ZU, X. T. 3 Ahmad, A. 2 Alsaad, A. 2 Bouarissa, N. 2 Haddadi, K. 2 Kawasaki, Kyozi 2 NIE, J. L. 2 ZHOU, Y. G. 2 Zhou, Ling 2 Abedinpour, S. H. 1 Akbarzadeh, H. 1 Akhavan, M. 1 Al-Douri, Y. 1 Arıkan, N. 1 Azevedo, S. 1 BALAKIN, D. YU 1 BORSTEL, G. 1 Baaziz, H. 1 Barbarella, G. 1 Barbosa, Marcia C. 1 Bellucci, S. 1 Berthier, C. 1 Biberacher, W. 1 Bischoff, F. A. 1 Bolesta, I. 1 Bouachrine, Mohammed 1 Büttner, J. M. 1 CORTIE, M. B. 1 Castilho, C. M.C. de 1 Charifi, Z. 1 Chaudhari, Ajay 1 Chegaar, M. 1 Chen, Ying 1 Chepizhko, Oleksandr 1 Chtita, Samir 1 Cingolani, R. 1 Das, Shankar P. 1
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The European Physical Journal B - Condensed Matter and Complex Systems 36 Physica A: Statistical Mechanics and its Applications 16 Surface Review and Letters (SRL) 14 Energy 2 International Journal of Quantitative Structure-Property Relationships (IJQSPR) 1 Mathematics and Computers in Simulation (MATCOM) 1 The journal of futures markets 1
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RePEc 69 ECONIS (ZBW) 1 Other ZBW resources 1
Showing 1 - 10 of 71
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Quantitative Structure–Activity Relationship Studies of Anticancer Activity for Isatin (1H-indole-2,3-dione) Derivatives Based on Density Functional Theory
Chtita, Samir; Ghamali, Mounir; Larif, Majdouline; … - In: International Journal of Quantitative … 2 (2017) 2, pp. 90-115
To establish a QSAR of anticancer activity for Isatin derivatives, a series of Isatin derivatives were analyzed by principal component analysis, multiple linear regression, partial least squares and multiple nonlinear regression analysis. The authors proposed linear and nonlinear models and...
Persistent link: https://www.econbiz.de/10012047211
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Physical mechanisms of the interaction between lipid membranes in the aqueous environment
Schlaich, Alexander; Kowalik, Bartosz; Kanduč, Matej; … - In: Physica A: Statistical Mechanics and its Applications 418 (2015) C, pp. 105-125
the first part we describe van der Waals interactions, derive generally-applicable density functional expressions for …
Persistent link: https://www.econbiz.de/10011077854
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Implied risk neutral densities from option prices : hypergeometric, spline, lognormal, and edgeworth functions
Santos, André; Guerra, João - In: The journal of futures markets 35 (2015) 7, pp. 655-678
Persistent link: https://www.econbiz.de/10011405462
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The hydrodynamic description for the system of self-propelled particles: Ideal Viscek fluid
Chepizhko, Oleksandr; Kulinskii, Vladimir - In: Physica A: Statistical Mechanics and its Applications 415 (2014) C, pp. 493-502
We use the method of the microscopic phase density to get the kinetic equation for the system of self-propelled particles with Vicsek-like alignment rule. The hydrodynamic equations are derived for the ordered phase taking into account the mean-field force only. The equation for the hydrodynamic...
Persistent link: https://www.econbiz.de/10010939926
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DENSITY FUNCTIONAL THEORY STUDIES ON THE ADSORPTION OF 4-METHYLBENZENETHIOL AND 4-ETHYLBENZENETHIOL MOLECULES ON Au(111) SURFACE
FANG, XIAOLIANG; FAN, XIAOLI; RAN, RUNXIN; XIAO, PIN - In: Surface Review and Letters (SRL) 21 (2014) 06, pp. 1450087-1
(111) surface were studied by applying the first-principles method based on density functional theory. The effects of …
Persistent link: https://www.econbiz.de/10011106350
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INTERLAYER INTERACTION AND SCREENING IN MoS2
YAKOVKIN, IVAN N. - In: Surface Review and Letters (SRL) 21 (2014) 03, pp. 1450039-1
Electronic band structures and phonon bands of bulk, bilayer and monolayer MoS2 are studied by DFT and GW methods and discussed in the framework of applicability of the 2D model for layered systems. The MoS2 monolayer is found to be a direct gap semiconductor with the top of the valence band and...
Persistent link: https://www.econbiz.de/10010779417
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First principles thermodynamic studies for recycling spent nuclear fuels using electrorefining with a molten salt electrolyte
Noh, Seunghyo; Kang, Joonhee; Kwak, Dohyun; Fischer, Peter - In: Energy 68 (2014) C, pp. 751-755
Using first principles DFT (density functional theory), we have examined the thermochemical mechanism of …
Persistent link: https://www.econbiz.de/10010811567
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Multi-functionalized naphthalene complexes for hydrogen storage
Kalamse, Vijayanand; Wadnerkar, Nitin; Chaudhari, Ajay - In: Energy 49 (2013) C, pp. 469-474
A density functional study of hydrogen uptake capacity of multi-functionalized naphthalene with Ti and Li metal atom …
Persistent link: https://www.econbiz.de/10011054766
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Structure and orientational ordering in a fluid of elongated quadrupolar molecules
Singh, Ram Chandra - In: Physica A: Statistical Mechanics and its Applications 392 (2013) 1, pp. 48-57
A second-order density-functional theory is used to study the effect of quadrupolar interactions on the isotropic …
Persistent link: https://www.econbiz.de/10011061431
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WORK FUNCTION OF BORON CARBIDE: A DFT CALCULATION
HE, CHUNSHAN; LI, ZHIBING; WANG, WEILIANG - In: Surface Review and Letters (SRL) 19 (2012) 04, pp. 1250040-1
The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry …
Persistent link: https://www.econbiz.de/10010660964
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