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					<div class="scheda"><h1>Journal of computational chemistry</h1>
<dl><dt>Label</dt><dd><ul><li>Journal of computational chemistry (literal)</li></ul></dd><dt>Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi</dt><dd><ul><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13363'>Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID54078'>An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48365'>Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13902'>Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID45826'>Energy-based prediction of amino acid-nucleotide base recognition. (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48513'>Modelling Environmental Effects on Charge Density Distributions in Polar Organometallics: Validation of Embedded Cluster Models for the Methyl Lithium Crystal (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID3237'>High-precision calculation of Hartree-Fock energy of crystals (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID192816'>An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID47759'>Orbital-Orthogonality Constraints and Basis-Set Optimisation (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID1918'>Variation of spectral, structural, and vibrational properties within the intrinsically fluorescent proteins family: A density functional study (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13430'> Free energy perturbation and molecular dynamics calculations of copper binding to azurin. (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID19612'>On the efficient evaluation of Fourier patterns of nanoparticles and clusters (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID265313'>A Simplified Representation of the Potential Produced by Gaussian Charge Distributions (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID17569'>Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID45733'>A new computational strategy to analyze the interactions of ERalpha and ERbeta with Different ERE Sequences. (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2995'>Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13335'>Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39170'>The Intramolecular Mechanism for the Second Proton Transfer in Triosephosphate Isomerase (TIM): A QM/FE Approach (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13508'>A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model. (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2819'>Coarse-grained force field for the nucleosome from self-consistent multiscaling (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID273503'>Halogen Bonds with Benzene: an Assessment of DFT Functionals (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID47525'>Chemical Information from the Source Function (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID4053'>Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39987'>Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39923'>Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID285861'>The Effect of the Intermolecular Potential Formulation on the State-Selected Energy Exchange Rate Coefficients in N-2-N-2 Collisions (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID4026'>Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID178032'>Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches (Articolo in rivista)</a> (Prodotto della ricerca)</li></ul></dd><dt>Alternative label</dt><dd><ul><li>Journal of computational chemistry. (literal)</li><li>J Comput Chem (literal)</li><li>J. comput. chem. (literal)</li></ul></dd><dt>Language</dt><dd><ul><li>eng (literal)</li></ul></dd><dt>Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#issn</dt><dd><ul><li>0192-8651 (literal)</li></ul></dd><dt>Preferred label</dt><dd><ul><li>Journal of computational chemistry (literal)</li></ul></dd><dt>Publisher</dt><dd><ul><li>Wiley. [New York] USA (literal)</li></ul></dd>

</dl>

<br/><h4>Incoming links:</h4><br/><dl><dt>Rivista</dt><dd><ul><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2819'>Coarse-grained force field for the nucleosome from self-consistent multiscaling (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2995'>Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID1918'>Variation of spectral, structural, and vibrational properties within the intrinsically fluorescent proteins family: A density functional study (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID3237'>High-precision calculation of Hartree-Fock energy of crystals (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID4053'>Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13335'>Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13430'> Free energy perturbation and molecular dynamics calculations of copper binding to azurin. (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID19612'>On the efficient evaluation of Fourier patterns of nanoparticles and clusters (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID4026'>Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13363'>Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13508'>A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model. (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID13902'>Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID17569'>Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39987'>Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID45826'>Energy-based prediction of amino acid-nucleotide base recognition. (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID45733'>A new computational strategy to analyze the interactions of ERalpha and ERbeta with Different ERE Sequences. (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID47525'>Chemical Information from the Source Function (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID47759'>Orbital-Orthogonality Constraints and Basis-Set Optimisation (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48513'>Modelling Environmental Effects on Charge Density Distributions in Polar Organometallics: Validation of Embedded Cluster Models for the Methyl Lithium Crystal (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID54078'>An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39170'>The Intramolecular Mechanism for the Second Proton Transfer in Triosephosphate Isomerase (TIM): A QM/FE Approach (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39923'>Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48365'>Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID192816'>An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID178032'>Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID265313'>A Simplified Representation of the Potential Produced by Gaussian Charge Distributions (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID273503'>Halogen Bonds with Benzene: an Assessment of DFT Functionals (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID285861'>The Effect of the Intermolecular Potential Formulation on the State-Selected Energy Exchange Rate Coefficients in N-2-N-2 Collisions (Articolo in rivista)</a> (Prodotto della ricerca)</li></ul></dd>

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								<a href="http://twitter.com/data_cnr_it">twitter</a>
							</li>
							<li>
								<a href="/site/contacts">contacts</a>
							</li>
						</ul>
					</dd>
				</dl>
				<dl class="section">
					<dt>External resources</dt>
					<dd>
						<ul>
							<li>
								<a href="http://www.w3.org/2001/sw/">W3C Semantic Web Activity</a>
							</li>
							<li>
								<a href="http://www.w3.org/TR/rdf-sparql-query/">SPARQL Query Language</a>
							</li>
							<li>
								<a href="http://linkeddata.org/">linkeddata.org</a>
							</li>
							<!-- li>
								<a href="http://www.w3.org/DesignIssues/LinkedData.html"><img src="http://lab.linkeddata.deri.ie/2010/lod-badges/img/data-badge-5.png" alt="five star open Web data" /></a>
							</li-->
						</ul>
					</dd>
				</dl>
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				This work is licensed under a <a rel="license" href="http://creativecommons.org/licenses/by-nc-nd/3.0/">Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License</a><br/><br/>
				<a rel="license" href="http://creativecommons.org/licenses/by-nc-nd/3.0/"><img alt="Creative Commons License" style="border-width:0" src="http://i.creativecommons.org/l/by-nc-nd/3.0/88x31.png" /></a>
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