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Theoretical chemistry
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331	Parulek et al. BMC Bioinformatics 2013, 14(Suppl 19):S4 http://www.biomedcentral.comS19/S4 RESEARCH Open Access Add to Reading List Source URL: www.cg.tuwien.ac.at Language: English - Date: 2013-11-13 06:54:17 Mathematical and theoretical biology Molecular modelling Nitrogen metabolism Computational chemistry Proteomics Amino acid Molecular dynamics STING Peptide Biology Chemistry Science
332	8514 J. Phys. Chem. A 2004, 108, Improving the Accuracy of Density-Functional Theory Calculation: The Statistical Correction Approach Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Theoretical chemistry Chemical bonding Density functional theory Hybrid functional Energy minimization Molecular orbital Quantum chemistry composite methods Chemistry Computational chemistry Quantum chemistry
333	Time-dependent density functional theory for open systems with a positivitypreserving decomposition scheme for environment spectral functions RuLin Wang, Xiao Zheng, YanHo Kwok, Hang Xie, GuanHua Chen, and ChiYung Yam Ci Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2015-04-21 18:39:15 Computational chemistry Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Relaxation Graphene Chemistry Physics Quantum mechanics
334	PHYSICAL REVIEW B 76, 045114 共2007兲 Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems Fan Wang, Chi Yung Yam, and GuanHua Chen* Department of Chemistry, Th Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Computational chemistry Quantum chemistry Theoretical chemistry Matrix theory Numerical linear algebra Matrix Time-dependent density functional theory Eigenvalues and eigenvectors Diagonalizable matrix Algebra Mathematics Linear algebra
335	32ème forum ORAP F R O M R E S E AR C H T O I N D U S T R Y 10 octobre 2013 – Maison de la Simulation, Saclay, France ELECTRONIC STRUCTURE CALCULATIONS Add to Reading List Source URL: www.irisa.fr Language: English - Date: 2013-10-14 08:00:36 Theoretical chemistry Quantum chemistry Computational chemistry Computational physics Kohn–Sham equations Schrödinger equation Electron Eigenvalues and eigenvectors Time-dependent density functional theory Physics Chemistry Density functional theory
336	Chapter 2 Quantum Transport Simulations Based on Time Dependent Density Functional Theory Thomas A. Niehaus and GuanHua Chen Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-10-15 23:42:18 Quantum chemistry Theoretical chemistry Charge carriers Quantum mechanics Electron Kohn–Sham equations Runge–Gross theorem Time-dependent density functional theory Octopus Physics Chemistry Density functional theory
337	Chemical Physics Letters–130 www.elsevier.com/locate/cplett Neural network correction for heats of formation with a larger experimental training set and new descriptors Xue-Mei Duan a, Zhen-Hua Li a,b, G Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:09 Computational chemistry Density functional theory Hybrid functional Basis set Quantum chemistry composite methods Chemistry Theoretical chemistry Quantum chemistry
338	PDF Document Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-09-01 06:04:46 Computational physics Quantum chemistry Theoretical chemistry Density functional theory Time-dependent density functional theory Hartree–Fock method Matrix Chemistry Physics Computational chemistry
339	THE JOURNAL OF CHEMICAL PHYSICS 135, Time-dependent density functional theory based Ehrenfest dynamics Fan Wang,1,2 Chi Yung Yam,2 LiHong Hu,2,3 and GuanHua Chen2,a) 1 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-11-17 00:30:44 Theoretical chemistry Computational chemistry Computational physics Atomic physics Time-dependent density functional theory Hartree–Fock method Density functional theory Molecular dynamics Matrix Chemistry Physics Quantum chemistry
340	Thin Solid Films – 406 www.elsevier.com/locate/tsf Theoretical absorption spectra of silicon carbide nanocrystals S.L. Shi a, S.J. Xu a,, X.J. Wang b, G.H. Chen b a Add to Reading List Source URL: yangtze.hku.hk Language: English* - Date: 2010-12-19 08:35:06 Carbides Spectroscopy Quantum dot Silicon carbide Nanocrystal Absorption spectroscopy Chemistry Nanomaterials Quantum electronics

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