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Journal of Computational Chemistry
Results: 126

#	Item
71	Submitted to The Journal of Physical Chemistry Determination of the Structure Form of the Fourth Ligand of Zinc in Acutolysin A using Combined Quantum Mechanical and Molecular Mechanical Simulation Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:07 Intermolecular forces Metalloproteins Chemical bonding Molecular dynamics Force field QM/MM Hydrogen bond Root-mean-square deviation Zinc Chemistry Computational chemistry Molecular modelling
72	THE JOURNAL OF CHEMICAL PHYSICS 134, [removed]Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence Yan Alexander Wang,1,a) Chi Yung Yam,2 Ya Kun Chen,1 and GuanHua Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-08-31 09:27:57 Numerical linear algebra Computational chemistry Computational physics DIIS Hartree–Fock method Matrix Chemistry Quantum chemistry Physics
73	Journal of Computational Physics[removed]–597 www.elsevier.com/locate/jcp Modeling ion extraction from a free-plasma surface with a ﬂexible conformal mesh Stanley Humphries Jr Add to Reading List Source URL: www.fieldp.com Language: English Ion source Plasma Debye sheath Electric current Ion gun Duoplasmatron Plasma physics Physics Chemistry
74	Lowe and Sayle Journal of Cheminformatics 2015, 7(Suppl 1):S5 http://www.jcheminf.com/content/7/S1/S5 RESEARCH Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Named-entity recognition Chemical database Dictionary Noun Formal grammar Word-sense disambiguation Entity DICT Chemistry Linguistics Science Computational linguistics
75	Akhondi et al. Journal of Cheminformatics 2015, 7(Suppl 1):S10 http://www.jcheminf.com/content/7/S1/S10 RESEARCH Open Access Add to Reading List Source URL: www.jcheminf.com Language: English American Chemical Society Natural language processing Information retrieval Named-entity recognition F1 score Chemistry ChemSpider Chunking Precision and recall Science Computational linguistics Chemical databases
76	JOURNAL OF GEOPHYSICAL RESEARCH, VOL. 107, NO. D22, 4620, doi:[removed]2001JD001591, 2002 Remote sensing from the infrared atmospheric sounding interferometer instrument 2. Simultaneous retrieval of temperature, water va Add to Reading List Source URL: www.lmd.jussieu.fr Language: English - Date: 2005-01-10 06:53:02 Computational neuroscience Environmental chemistry Atmospheric radiative transfer codes Principal component analysis Generalization error Atmospheric sounding Perceptron Overfitting Ozone Neural networks Statistics Science
77	JOURNAL OF CHEMICAL PHYSICS VOLUME 118, NUMBER 2 8 JANUARY 2003 Add to Reading List Source URL: dugi-doc.udg.edu Language: English - Date: 2013-05-13 07:36:35 Møller–Plesset perturbation theory Ab initio quantum chemistry methods Quantum chemistry composite methods Computational chemistry Theoretical chemistry Basis set
78	Seventh Mississippi State - UAB Conference on Differential Equations and Computational Simulations, Electronic Journal of Differential Equations, Conference[removed]), pp. 1–11. ISSN: [removed]URL: http://ejde.math.t Add to Reading List Source URL: ejde.math.txstate.edu Language: English - Date: 2009-03-30 01:00:00 Methane Hydrocarbons Methane clathrate Hydrate Natural gas Ethane Phase diagram Carbon dioxide clathrate Chemistry Clathrate hydrates Fuel gas
79	THE JOURNAL OF CHEMICAL PHYSICS 125, 024301 共2006兲 Electron localization function at the correlated level Eduard Matito Institut de Química Computacional, Universitat de Girona, 17071 Girona, Catalonia, Spain and D Add to Reading List Source URL: dugi-doc.udg.edu Language: English - Date: 2013-05-13 07:34:30 Quantum mechanics Chemical bonding Atomic physics Computational chemistry Electron Electron localization function Density functional theory Electronic correlation Hartree–Fock method Physics Chemistry Quantum chemistry
80	JOURNAL OF CHEMICAL PHYSICS VOLUME 109, NUMBER 1 1 JULY 1998 Add to Reading List Source URL: www.islandscholar.ca Language: English - Date: 2015-04-09 13:00:38 Crystal Thermodynamic integration Molecular dynamics Gibbs free energy Chemistry Computational chemistry Thermodynamic free energy

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