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Theoretical chemistry
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#	Item
381	J. Phys. Chem. C 2007, 111, [removed]Atomic Decoration for Improving the Efficiency of Field Electron Emission of Carbon Nanotubes Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-09-01 06:24:40 Atomic physics Charge carriers Molecular physics Theoretical chemistry Field electron emission Carbon nanotube Electron Chemical bond Energy level Chemistry Physics Quantum chemistry
382	IIIB Paper 3 May 2011 answers 3.I8 - Solvents and Solvent Effects a) i) NH4+(g) + NMe 3(g) Add to Reading List Source URL: www.ch.ic.ac.uk Language: English - Date: 2012-02-05 03:34:46 Theoretical chemistry Hydrogen bond Supramolecular chemistry Chemical bond Hydrogen Electron Molecular orbital Quantum mechanics Carbene Chemistry Chemical bonding Quantum chemistry
383	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
384	THE JOURNAL OF CHEMICAL PHYSICS 128, 234108 共2008兲 The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field Wangshen Xie, Lingchun Song, Donald Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Theoretical chemistry Basis set Hartree–Fock method Tight binding Atomic orbital Molecular orbital Molecular dynamics Conjugated system Force field Chemistry Quantum chemistry Computational chemistry
385	View Online PCCP Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 05:34:56 Science Theoretical chemistry Nanowire Introduction to quantum mechanics Quantum mechanics QM/MM CP2K Chemistry Physics Computational chemistry
386	8514 J. Phys. Chem. A 2004, 108, [removed]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
387	PHYSICAL REVIEW B 87, [removed]First-principles time-dependent quantum transport theory Yu Zhang, Shuguang Chen, and GuanHua Chen* Department of Chemistry, The University of Hong Kong, Hong Kong, China (Received 21 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2013-04-11 11:00:48 Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Chemistry Physics Computational chemistry
388	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
389	Chemical Physics Letters[removed]–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
390	Atmospheric Chemistry and Physics Discussions Discussion Paper Add to Reading List Source URL: www.atmos-chem-phys-discuss.net Language: English - Date: 2013-08-29 16:25:39 Selection algorithm Algorithm Mathematical logic Theoretical computer science

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