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					<div class="scheda"><h1>Journal of chemical theory and computation</h1>
<dl><dt>Label</dt><dd><ul><li>Journal of chemical theory and computation (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/ID311354'>Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response (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/ID17737'>Dynamics-based discovery of allosteric inhibitors: selection of new ligands for the C-terminal domain of Hsp90 (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/ID270056'>Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field (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/ID192955'>Work Function of Oxide Ultrathin Films on the Ag(100) Surface (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/ID194276'>General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies (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/ID192942'>Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations (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/ID320976'>Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne (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/ID294174'>Computational screening of weak hydrogen bond networks: Predicting stable structures for difluoromethane oligomers (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/ID313385'>Interaction of Nucleic Acid Bases with the Au(111) Surface (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40055'>Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems (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/ID193898'>Physisorption, Diffusion, and Chemisorption Pathways of H-2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID3368'>Biased molecular simulations for free-energy mapping: A comparison on the KcsA channel as a test case (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/ID40147'>Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 polymorphs: The cases of zeolites Sigma-2 and Ferrierite (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48460'>Relativistic Effects on Metal-Metal Bonding: Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal-Metal Bonding in Re2Cl8(2-) (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID174829'>Relativistic DFT Calculation of 119Sn Chemical Shifts and Coupling Constants in Tin Compounds (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID317444'>Quantum Monte Carlo Study of the Protonated Water Dimer (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID275400'>Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID259356'>Spectral \"Fine\" Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID285758'>Exploring the Unfolding Pathway of Maltose Binding Proteins: An Integrated Computational Approach (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID317665'>Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz (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/ID17111'>Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2550'>Computational analysis of current and noise properties of a single open ion channel (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/ID39344'>The interaction of coinage metal clusters with the MgO(100) surface (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/ID40164'>Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals (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/ID287210'>Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID287211'>Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID287203'>Optical properties of diarylethenes with td-DFT: 0-0 energies, fluorescence, stokes shifts, and vibronic shapes (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID272774'>Duschinsky , Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Pro fi les . The Case of Pyrene (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/ID231869'>Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID196824'>An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach (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/ID314090'>Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID314041'>General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID192665'>Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40273'>Entropy from Correlations in TIP4P Water (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID279252'>Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin (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/ID289020'>Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID313083'>Practical Schemes for Accurate Forces in Quantum Monte Carlo (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/ID1307'>Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID279292'>Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40132'>Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID248534'>Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation (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/ID40393'>General approach to compute vibrationally resolved one-photon electronic spectra (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID209434'>Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48638'>A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding (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/ID272770'>Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID17019'>An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID248535'>First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene (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/ID257386'>Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39677'>Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID201683'>Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study (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/ID281971'>Enthalpy-entropy tuning in the adsorption of nucleobases at the Au(111) surface (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID281969'>Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID259312'>GoIP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100) (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/ID313803'>Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol (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/ID281970'>Construction of the B88 exchange-energy functional in two dimensions (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/ID191195'>Visualizing the Induced Binding of SH2-Phosphopeptide (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID58786'>Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni2+ (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/ID39368'>Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID58787'>Hydrogen Bonding Cooperativity in polyQ beta-Sheets from First Principle Calculations (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/ID288700'>Excited state geometries and vertical emission energies of solvated dyes for DSSC: A PCM/TD-DFT benchmark study (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID292576'>An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes (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/ID292578'>Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID320848'>Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene (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/ID58818'>Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40018'>Strong two-photon circular dichroism in helicenes: a theoretical investigation (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID58816'>Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2 Calculations (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39375'>A theoretical study on the factors influencing cyanine photoisomerization: the case of thiacyanine in gas phase and in methanol (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/ID3404'>Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID194289'>Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID58891'>ProMetCS: An Atomistic Force Field for Modeling Protein-Metal Surface Interactions in a Continuum Aqueous Solvent (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID1544'>Nitrogen fixation by a molybdenum catalyst mimicking the function of the nitrogenase enzyme: A critical evaluation of DFT and solvent effects (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID4049'>Anthrax Lethal Factor Investigated by Molecular Simulations (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40315'>On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID294170'>Proton and electron transfer mechanisms in the formation of neutral and charged quinhydrone-like complexes: A multilayered computational study (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/ID190636'>Local Fluctuations and Conformational Transitions in Proteins (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li></ul></dd><dt>Alternative label</dt><dd><ul><li>J. chem. theory comput. (literal)</li><li>Journal of chemical theory and computation (literal)</li><li>JCTC (literal)</li><li>Chemical theory and computation (literal)</li><li>J. Chem. Theory Comput. (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>1549-9618 (literal)</li></ul></dd><dt>Preferred label</dt><dd><ul><li>Journal of chemical theory and computation (literal)</li></ul></dd><dt>Publisher</dt><dd><ul><li>American Chemical Society, Washington, D.C. : 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/ID3404'>Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID1544'>Nitrogen fixation by a molybdenum catalyst mimicking the function of the nitrogenase enzyme: A critical evaluation of DFT and solvent effects (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2550'>Computational analysis of current and noise properties of a single open ion channel (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/ID1307'>Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID17111'>Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID3368'>Biased molecular simulations for free-energy mapping: A comparison on the KcsA channel as a test case (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/ID17019'>An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID4049'>Anthrax Lethal Factor Investigated by Molecular Simulations (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID17737'>Dynamics-based discovery of allosteric inhibitors: selection of new ligands for the C-terminal domain of Hsp90 (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/ID40018'>Strong two-photon circular dichroism in helicenes: a theoretical investigation (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40132'>Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID58786'>Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni2+ (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/ID58787'>Hydrogen Bonding Cooperativity in polyQ beta-Sheets from First Principle Calculations (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/ID58816'>Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2 Calculations (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID58818'>Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID58891'>ProMetCS: An Atomistic Force Field for Modeling Protein-Metal Surface Interactions in a Continuum Aqueous Solvent (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39368'>Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39375'>A theoretical study on the factors influencing cyanine photoisomerization: the case of thiacyanine in gas phase and in methanol (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/ID39677'>Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40164'>Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals (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/ID40273'>Entropy from Correlations in TIP4P Water (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40393'>General approach to compute vibrationally resolved one-photon electronic spectra (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48460'>Relativistic Effects on Metal-Metal Bonding: Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal-Metal Bonding in Re2Cl8(2-) (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39344'>The interaction of coinage metal clusters with the MgO(100) surface (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/ID40055'>Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems (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/ID40147'>Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 polymorphs: The cases of zeolites Sigma-2 and Ferrierite (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID40315'>On the calculation of vibrational frequencies for molecules in solution beyond the harmonic approximation (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48638'>A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding (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/ID190636'>Local Fluctuations and Conformational Transitions in Proteins (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/ID191195'>Visualizing the Induced Binding of SH2-Phosphopeptide (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID192942'>Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations (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/ID192955'>Work Function of Oxide Ultrathin Films on the Ag(100) Surface (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/ID194276'>General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies (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/ID196824'>An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach (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/ID201683'>Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study (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/ID174829'>Relativistic DFT Calculation of 119Sn Chemical Shifts and Coupling Constants in Tin Compounds (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID194289'>Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID209434'>Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID192665'>Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID193898'>Physisorption, Diffusion, and Chemisorption Pathways of H-2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID270056'>Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field (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/ID272774'>Duschinsky , Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Pro fi les . The Case of Pyrene (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/ID257386'>Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID259356'>Spectral \"Fine\" Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID275400'>Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID231869'>Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID248534'>Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation (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/ID248535'>First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene (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/ID259312'>GoIP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100) (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/ID272770'>Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID279252'>Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin (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/ID279292'>Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID281969'>Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID281971'>Enthalpy-entropy tuning in the adsorption of nucleobases at the Au(111) surface (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID285758'>Exploring the Unfolding Pathway of Maltose Binding Proteins: An Integrated Computational Approach (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID288700'>Excited state geometries and vertical emission energies of solvated dyes for DSSC: A PCM/TD-DFT benchmark study (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID292576'>An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes (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/ID292578'>Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID313083'>Practical Schemes for Accurate Forces in Quantum Monte Carlo (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/ID317444'>Quantum Monte Carlo Study of the Protonated Water Dimer (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID289020'>Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID294174'>Computational screening of weak hydrogen bond networks: Predicting stable structures for difluoromethane oligomers (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/ID313385'>Interaction of Nucleic Acid Bases with the Au(111) Surface (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID313803'>Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol (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/ID320976'>Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne (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/ID281970'>Construction of the B88 exchange-energy functional in two dimensions (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/ID287203'>Optical properties of diarylethenes with td-DFT: 0-0 energies, fluorescence, stokes shifts, and vibronic shapes (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID287210'>Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID287211'>Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID294170'>Proton and electron transfer mechanisms in the formation of neutral and charged quinhydrone-like complexes: A multilayered computational study (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/ID311354'>Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response (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/ID314041'>General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID314090'>Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment (Articolo in rivista)</a> (Prodotto della ricerca)</li><li><a href='http://www.cnr.it/ontology/cnr/individuo/prodotto/ID317665'>Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz (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/ID320848'>Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene (Articolo in rivista)</a> (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)</li></ul></dd>

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