Works matching DE "DENSITY functionals"

Results: 5000

Modelling methane-air turbulent diffusion flame in a gas turbine combustor with artificial neural network.

Published in:

Aeronautical Journal, 2009, v. 113, n. 1146, p. 541, doi. 10.1017/S0001924000003195

By:

Mehdizadeh, N. S.;
Sinaei, P.

Publication type:

Article

FURTHER COMMENT ON "SMOOTHING" BY OUTPUT VARIATION.

Published in:

Quarterly Journal of Economics, 1974, v. 88, n. 3, p. 496, doi. 10.2307/1881948

By:

McCain, Roger A.

Publication type:

Article

Corrosion informatics: an integrated approach to modelling corrosion.

Published in:

Corrosion Engineering, Science & Technology, 2015, v. 50, n. 7, p. 490, doi. 10.1179/1743278215Y.0000000012

By:

Taylor, C. D.

Publication type:

Article

Antioxidant activity of phenolic and related compounds: a density functional theory study on the O–H bond dissociation enthalpy.

Published in:

Redox Report, 2004, v. 9, n. 5, p. 263, doi. 10.1179/135100004225006038

By:

Giacomelli, Cristiano;
Da Silva Miranda, Fabio;
Gonçalves, Norberto Sanches;
Spinelli, Almir

Publication type:

Article

Mechanical and Electronic Properties of Strained Layer Superlattices Studied by Density Functional TB and Path Probability Methods.

Published in:

International Journal of Nanoscience, 2002, v. 1, n. 3/4, p. 357, doi. 10.1142/S0219581X02000322

By:

Masuda-Jindo, K.;
Kikuchi, R.

Publication type:

Article

Stretched Central Double Bonds in Dialumene and Disilene by Amino Substituents: A Case of Lone Pair Repulsion.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 58, p. 1, doi. 10.1002/chem.202301862

By:

Zhang, Huaiyu;
Wang, Yating;
Lu, Qingrui;
Song, Jinshuai;
Duan, Yandong;
Zeng, Yanli;
Mo, Yirong

Publication type:

Article

Enantio‐ and Diastereomerically Pure Titanocenes by Dynamic Conformational Locking.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 48, p. 1, doi. 10.1002/chem.202301645

By:

Hilche, Tobias;
Krebs, Tim;
Weißbarth, Hendrik;
Lang, Fabian;
Schnakenburg, Gregor;
Gansäuer, Andreas

Publication type:

Article

A comparison of methods for the statistical analysis of spatial point patterns in plant ecology.

Published in:

Plant Ecology, 2006, v. 187, n. 1, p. 59, doi. 10.1007/s11258-006-9133-4

By:

Perry, George L. W.;
Miller, Ben P.;
Enright, Neal J.

Publication type:

Article

Local contrast as an effective means to robust clustering against varying densities.

Published in:

Machine Learning, 2018, v. 107, n. 8-10, p. 1621, doi. 10.1007/s10994-017-5693-x

By:

Chen, Bo;
Ting, Kai Ming;
Washio, Takashi;
Zhu, Ye

Publication type:

Article

Probing structural evolution of the poly(amic acid) containing benzoxazole moieties in backbone during thermal imidization.

Published in:

Journal of Polymer Research, 2012, v. 19, n. 11, p. 1, doi. 10.1007/s10965-012-0014-3

By:

Zhuang, Yongbing;
Gu, Yi

Publication type:

Article

Ethylene polymerization on polymer supported Ziegler-Natta catalyst.

Published in:

Journal of Polymer Research, 2012, v. 19, n. 6, p. 1, doi. 10.1007/s10965-012-9892-7

By:

Kalita, Amarjyoti;
Boruah, Monalisha;
Das, Dhaneswar;
Dolui, Swapan

Publication type:

Article

Study of the visible light curing of vinyl ester resins using in situ Raman spectroscopy.

Published in:

Journal of Polymer Research, 2011, v. 18, n. 6, p. 1751, doi. 10.1007/s10965-011-9581-y

By:

Mao, Qiujuan;
Bian, Lijuan;
Huang, Min

Publication type:

Article

Theoretical studies on organosilicon oligomers containing ethenylene moieties.

Published in:

Journal of Polymer Research, 2011, v. 18, n. 6, p. 1889, doi. 10.1007/s10965-011-9596-4

By:

Shang, Yan;
Yang, LuQing;
Zhang, GuiLing;
Zhang, Hui;
Liu, Bo

Publication type:

Article

Theoretical Electronic Structure and Properties of Alternating Fluorene–Acceptor Conjugated Copolymers and Their Model Compounds.

Published in:

Journal of Polymer Research, 2006, v. 13, n. 6, p. 441, doi. 10.1007/s10965-006-9065-7

By:

Wen-Chung Wu;
Wen-Chang Chen

Publication type:

Article

Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 11, p. 805, doi. 10.1007/s10822-022-00480-3

By:

Göller, Andreas H.

Publication type:

Article

Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methods.

Published in:

Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 12, p. 1109, doi. 10.1007/s10822-015-9880-1

By:

Roos, Katarina;
Hogner, Anders;
Ogg, Derek;
Packer, Martin;
Hansson, Eva;
Granberg, Kenneth;
Evertsson, Emma;
Nordqvist, Anneli

Publication type:

Article

Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 3, p. 257, doi. 10.1007/s10822-013-9638-6

By:

Saikia, Nabanita;
Rajkhowa, Sanchaita;
Deka, Ramesh

Publication type:

Article

Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 8, p. 977, doi. 10.1007/s10822-012-9589-3

By:

Alvarado, Omar;
Jaña, Gonzalo;
Delgado, Eduardo

Publication type:

Article

Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 5, p. 577, doi. 10.1007/s10822-012-9553-2

By:

Hamaguchi, Nobuko;
Fusti-Molnar, Laszlo;
Wlodek, Stanislaw

Publication type:

Article

An improved theoretical approach to the empirical corrections of density functional theory.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 2, p. 199, doi. 10.1007/s10822-011-9534-x

By:

Lii, Jenn-Huei;
Hu, Ching-Han

Publication type:

Article

Quantum mechanics study of the hydroxyethylamines-BACE-1 active site interaction energies.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 6, p. 583, doi. 10.1007/s10822-011-9443-z

By:

Gueto-Tettay, Carlos;
Drosos, Juan Carlos;
Vivas-Reyes, Ricardo

Publication type:

Article

DFT calculation of four new potential agents muscarinic of bispyridinium type: structure, synthesis, biological activity, hydration, and relations with the potents W84 and DUO-3O.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 2, p. 145, doi. 10.1007/s10822-010-9406-9

By:

Palafox, M. Alcolea;
Posada-Moreno, P.;
Villarino-Marín, A. L.;
Martinez-Rincon, C.;
Ortuño-Soriano, I.;
Zaragoza-García, I.

Publication type:

Article

Prodrugs of aza nucleosides based on proton transfer reaction.

Published in:

Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 12, p. 961, doi. 10.1007/s10822-010-9389-6

By:

Karaman, Rafik

Publication type:

Article

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution.

Published in:

Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 6/7, p. 591, doi. 10.1007/s10822-010-9349-1

By:

Greenwood, Jeremy R.;
Calkins, David;
Sullivan, Arron P.;
Shelley, John C.

Publication type:

Article

DFT-based QSAR and QSPR models of several cis-platinum complexes: solvent effect.

Published in:

Journal of Computer-Aided Molecular Design, 2009, v. 23, n. 6, p. 343, doi. 10.1007/s10822-009-9265-4

By:

Sarmah, Pubalee;
Deka, Ramesh C.

Publication type:

Article

Computational study on the molecular inclusion of andrographolide by cyclodextrin.

Published in:

Journal of Computer-Aided Molecular Design, 2009, v. 23, n. 3, p. 153, doi. 10.1007/s10822-008-9247-y

By:

Hongwei Zhou;
Wai-Ping Lai;
Zhiqiang Zhang;
Wai-Kee Li;
Hon-Yeung Cheung

Publication type:

Article

Computational photochemistry of retinal proteins.

Published in:

Journal of Computer-Aided Molecular Design, 2006, v. 20, n. 7/8, p. 511, doi. 10.1007/s10822-006-9069-8

By:

Wanko, Marius;
Hoffmann, Michael;
Frauenheim, Thomas;
Elstner, Marcus

Publication type:

Article

Tuning of hydrogen bond strength using substituents on phenol and aniline: A possible ligand design strategy.

Published in:

Journal of Computer-Aided Molecular Design, 2004, v. 18, n. 6, p. 421, doi. 10.1007/s10822-004-3741-7

By:

Reynisson, Jóhannes;
Mcdonald, Edward

Publication type:

Article

A promising enantioselective Diels–Alder dienophile by computer-assisted rational design: 2,5-diphenyl-1-vinyl-borolane.

Published in:

Journal of Computer-Aided Molecular Design, 2004, v. 18, n. 3, p. 209, doi. 10.1023/B:JCAM.0000035200.30340.41

By:

Pellegrinet, Silvina C.;
Silva, Maria A.;
Goodman, Jonathan M.

Publication type:

Article

Variational Treatment and Stability Analysis of Coupled Electro-Mechanics.

Published in:

PAMM: Proceedings in Applied Mathematics & Mechanics, 2016, v. 16, n. 1, p. 401, doi. 10.1002/pamm.201610189

By:

Vallicotti, Daniel;
Teichtmeister, Stephan;
Keip, Marc-André;
Miehe, Christian

Publication type:

Article

A model for fluid flow in non-fully filled tribological interfaces - Part 2: Simulations.

Published in:

PAMM: Proceedings in Applied Mathematics & Mechanics, 2013, v. 13, n. 1, p. 291, doi. 10.1002/pamm.201310141

By:

Müller, Michael;
Bubser, Florian;
Ostermeyer, G.-P.

Publication type:

Article

Numerical solution of systems of partial integral differential equations with application to pricing options.

Published in:

Numerical Methods for Partial Differential Equations, 2018, v. 34, n. 3, p. 1033, doi. 10.1002/num.22244

By:

Yousuf, Muhammad

Publication type:

Article

A new modeling and compensation approach for creep and hysteretic loops in nanosteering by SPM’s piezotubes.

Published in:

International Journal of Advanced Manufacturing Technology, 2010, v. 44, n. 11/12, p. 1133, doi. 10.1007/s00170-009-1926-x

By:

Korayem, M. H.;
Sadeghzadeh, S.

Publication type:

Article

An ant-based clustering algorithm for manufacturing cell design.

Published in:

International Journal of Advanced Manufacturing Technology, 2006, v. 28, n. 11/12, p. 1182, doi. 10.1007/s00170-004-2475-y

By:

Kao, Y.;
Fu, S. C.

Publication type:

Article

A random interval estimation of the estimated process accuracy index.

Published in:

International Journal of Advanced Manufacturing Technology, 2006, v. 27, n. 9/10, p. 969, doi. 10.1007/s00170-004-2277-2

By:

Lin, G.H.

Publication type:

Article

Application of the generalized folded-normal distribution to the process capability measures.

Published in:

International Journal of Advanced Manufacturing Technology, 2005, v. 26, n. 7/8, p. 825, doi. 10.1007/s00170-003-2043-x

By:

Lin, P. C.

Publication type:

Article

An adaptive dimension decomposition and reselection method for reliability analysis.

Published in:

Structural & Multidisciplinary Optimization, 2013, v. 47, n. 3, p. 423, doi. 10.1007/s00158-012-0834-0

By:

Hu, Chao;
Youn, Byeng;
Yoon, Heonjun

Publication type:

Article

A comparative study of probability estimation methods for reliability analysis.

Published in:

Structural & Multidisciplinary Optimization, 2012, v. 45, n. 1, p. 33, doi. 10.1007/s00158-011-0656-5

By:

Xi, Zhimin;
Hu, Chao;
Youn, Byeng

Publication type:

Article

Topology optimization using B-spline finite elements.

Published in:

Structural & Multidisciplinary Optimization, 2011, v. 44, n. 4, p. 471, doi. 10.1007/s00158-011-0650-y

By:

Kumar, Ashok;
Parthasarathy, Anand

Publication type:

Article

An improved decomposition method in probabilistic analysis using Chebyshev approximations.

Published in:

Structural & Multidisciplinary Optimization, 2011, v. 43, n. 6, p. 785, doi. 10.1007/s00158-010-0606-7

By:

Xianzhen Huang;
Yimin Zhang;
Yajuan Jin;
Hao Lu

Publication type:

Article

Application of maximum entropy principle for reliability-based design optimization.

Published in:

Structural & Multidisciplinary Optimization, 2009, v. 38, n. 4, p. 331, doi. 10.1007/s00158-008-0299-3

By:

Hee Kang;
Byung Kwak

Publication type:

Article

Energy quantization for triholomorphic maps.

Published in:

Calculus of Variations & Partial Differential Equations, 2003, v. 18, n. 2, p. 145, doi. 10.1007/s00526-002-0185-6

By:

Changyou Wang

Publication type:

Article

Spectrum Efficiency Evaluation with Multiuser Scheduling and MRC Antenna Diversity with Effects of Combining Errors for Rayleigh Fading Channels with Feedback.

Published in:

Wireless Personal Communications, 2015, v. 83, n. 1, p. 791, doi. 10.1007/s11277-015-2426-y

By:

Subhashini, J.;
Bhaskar, Vidhyacharan

Publication type:

Article

A Composite Shadowed Fading Model Based on the McKay Distribution and Meijer G Functions.

Published in:

Wireless Personal Communications, 2015, v. 81, n. 3, p. 1017, doi. 10.1007/s11277-014-2168-2

By:

Shankar, P.

Publication type:

Article

SER Performance of Amplify-and-Forward Cooperative Diversity Over Asymmetric Fading Channels.

Published in:

Wireless Personal Communications, 2013, v. 73, n. 3, p. 1117, doi. 10.1007/s11277-013-1251-4

By:

Kapucu, Nuri;
Bilim, Mehmet;
Develi, Ibrahim

Publication type:

Article

Reduction of PAPR of OFDM Signals Using Nonlinear Companding Transform.

Published in:

Wireless Personal Communications, 2013, v. 71, n. 1, p. 383, doi. 10.1007/s11277-012-0820-2

By:

Wang, Yong;
Ge, Jianhua;
Wang, Lihua;
Li, Jing

Publication type:

Article

On the Applicability of Average Channel Capacity in Log-Normal Fading Environment.

Published in:

Wireless Personal Communications, 2013, v. 68, n. 4, p. 1393, doi. 10.1007/s11277-012-0529-2

By:

Karmeshu;
Khandelwal, Vineet

Publication type:

Article

Maximal Ratio Combining (MRC) in Shadowed Fading Channels in Presence of Shadowed Fading Cochannel Interference (CCI).

Published in:

Wireless Personal Communications, 2013, v. 68, n. 1, p. 15, doi. 10.1007/s11277-011-0436-y

By:

Shankar, P.

Publication type:

Article

A Generalized Elliptical Scattering Model for the Spatial Characteristics of Mobile Channels.

Published in:

Wireless Personal Communications, 2012, v. 67, n. 4, p. 971, doi. 10.1007/s11277-011-0434-0

By:

Baltzis, Konstantinos

Publication type:

Article

Downlink System Capacity Analysis in Distributed Antenna Systems.

Published in:

Wireless Personal Communications, 2012, v. 67, n. 3, p. 631, doi. 10.1007/s11277-011-0401-9

By:

Wang, Jun-Bo;
Wang, Jin-Yuan;
Chen, Ming

Publication type:

Article