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Theoretical chemistry
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#	Item
371	J. Phys. Chem. A XXXX, xxx, 000 A On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory† Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Computational chemistry Chemical bonding Theoretical chemistry Quantum mechanics Diabatic Resonance Molecular orbital theory Valence bond theory Chemical bond Chemistry Physics Quantum chemistry
372	Molecular Simulation, Vol[removed]), 15 January 2004, pp. 9–15 A Combined First-principles Calculation and Neural Networks Correction Approach for Evaluating Gibbs Energy of Formation XIUJUNG WANG, LIHONG HU, LAIHO WONG Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Science Neural networks Theoretical chemistry Density functional theory Hybrid functional Artificial neural network Computational chemistry Gibbs free energy Chemistry Computational neuroscience Physics
373	Copyright © 2006 American Scientiﬁc Publishers All rights reserved Printed in the United States of America Journal of Computational and Theoretical Nanoscience Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Density functional theory Computational chemistry Computational physics Quantum chemistry Theoretical chemistry Hybrid functional Hartree–Fock method Time-dependent density functional theory Crystal Chemistry Physics Quantum mechanics
374	Thin Solid Films[removed] – 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
375	J. Phys. Chem. C 2008, 112, 16655–[removed]Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Dye-sensitized solar cells Ultraviolet radiation Crystal Time-dependent density functional theory Molecular orbital Titanium dioxide Chemistry Computational chemistry Quantum chemistry
376	Chemical Physics[removed]–77 Contents lists available at ScienceDirect Chemical Physics journal homepage: www.elsevier.com/locate/chemphys Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 05:48:56 Theoretical chemistry Quantum chemistry Time-dependent density functional theory Density functional theory Molecular Hamiltonian Electronic band structure Basis set Ab initio quantum chemistry methods Molecular dynamics Chemistry Physics Computational chemistry
377	THE JOURNAL OF CHEMICAL PHYSICS 133, [removed]s2010d Time-dependent density functional theory for quantum transport Xiao Zheng,1,2 GuanHua Chen,2,3,4,a! Yan Mo,1,2,5 SiuKong Koo,2 Heng Tian,2 ChiYung Yam,2 and YiJing Yan1 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Computational physics Computational chemistry Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Electronic band structure Types of radio emissions ABO blood group system Chemistry Physics Science
378	Chemical Physics[removed]–189 www.elsevier.com/locate/chemphys Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule WanZhen Liang 1, Satoshi Yokojima 2, GuanHua Chen * Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Science Computational chemistry Theoretical chemistry Quantum mechanics Polarization Circular dichroism Hartree–Fock method Hamiltonian Chemistry Physics Quantum chemistry
379	THE JOURNAL OF CHEMICAL PHYSICS 135, [removed]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
380	Chemical Physics Letters[removed]–321 www.elsevier.com/locate/cplett Linear regression correction to ﬁrst principle theoretical calculations – Improved descriptors and enlarged training set Xue-Mei Duan a, Zh Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Chemical bonding Computational chemistry Atomic physics Hybrid functional Density functional theory Electronic correlation Basis set Resonance Chemistry Physics Quantum chemistry

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