Works matching IS 14394235 AND DT 2011 AND VI 12 AND IP 17
Results: 47
Assessing Spin-Component-Scaled Second-Order Møller-Plesset Theory Using Anharmonic Frequencies.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3383, doi. 10.1002/cphc.201100499
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The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3157, doi. 10.1002/cphc.201100545
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A Theoretical Study of the 3d-M(smif)<sub>2</sub> Complexes: Structure, Magnetism, and Oxidation States.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3236, doi. 10.1002/cphc.201100286
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The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3192, doi. 10.1002/cphc.201100523
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Ultrafast Dynamics of UV-Excited Imidazole.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3365, doi. 10.1002/cphc.201100453
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Importance of Structural Motifs in Liquid Hydrogen Fluoride.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3474, doi. 10.1002/cphc.201100592
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Cover Picture: The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities (ChemPhysChem 17/2011).
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3041, doi. 10.1002/cphc.201190085
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Preview: ChemPhysChem 18/2011.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3483, doi. 10.1002/cphc.201190089
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The Effect of Backbone Constraints: The Case of Water Oxidation by the Oxygen-Evolving Complex in PSII.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3274, doi. 10.1002/cphc.201100475
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Phosphorescence Energies of Organic Light-Emitting Diodes from Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density Functional Theory.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3331, doi. 10.1002/cphc.201100310
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Structures, Energetics and Vibrational Frequency Shifts of Hydrated Pyrimidine.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3262, doi. 10.1002/cphc.201100457
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Computers to the rescue.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3063, doi. 10.1002/cphc.201100928
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- Article
The Pseudopotential Approximation in Electronic Structure Theory.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3143, doi. 10.1002/cphc.201100387
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Graphical Abstract: ChemPhysChem 17/2011.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3047, doi. 10.1002/cphc.201190087
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- Article
Effects of the Nature and Length of the π-Conjugated Bridge on the Second-Order Nonlinear Optical Responses of Push-Pull Molecules Including 4,5-Dicyanoimidazole and Their Protonated Forms.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3245, doi. 10.1002/cphc.201100299
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Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3392, doi. 10.1002/cphc.201100500
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Empirical Hydrogen-Bond Potential Functions-An Old Hat Reconditioned.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3131, doi. 10.1002/cphc.201100540
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Using DFT in Search for Support Effects During Methanol Oxidation on Supported Molybdenum Oxides.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3281, doi. 10.1002/cphc.201100607
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- Article
The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3064, doi. 10.1002/cphc.201100504
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- Article
Interpretation of Nuclear Resonant Vibrational Spectra of Rubredoxin Using a Combined Quantum Mechanics and Molecular Mechanics Approach.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3434, doi. 10.1002/cphc.201100595
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Color Tuning in Photofunctional Proteins.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3106, doi. 10.1002/cphc.201100452
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Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3307, doi. 10.1002/cphc.201100559
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Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3180, doi. 10.1002/cphc.201100485
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Inside Cover: The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach (ChemPhysChem 17/2011).
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3042, doi. 10.1002/cphc.201190086
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Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3224, doi. 10.1002/cphc.201100225
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Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3337, doi. 10.1002/cphc.201100339
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Editorial: Recent Progress in Theoretical and Computational Chemistry.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3043, doi. 10.1002/cphc.201100862
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Substituents Destabilize the Molecule by Increasing Biradicaloid Character and Stabilize by Intramolecular Charge Transfer in the Derivatives of Benzobis(thiadiazole) and Thiadiazolothienopyrazine: A Computational Study.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3458, doi. 10.1002/cphc.201100701
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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3421, doi. 10.1002/cphc.201100826
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Relativistic Hamiltonians for Chemistry: A Primer.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3077, doi. 10.1002/cphc.201100682
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Novel Covalent Bond in Proteins: Calculations on Model Systems Question the Bond Stability.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3449, doi. 10.1002/cphc.201100664
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System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3414, doi. 10.1002/cphc.201100521
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Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3442, doi. 10.1002/cphc.201100547
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- Article
Theoretical Study of the Photochemistry of a Reversible Three-State Bis-Thiaxanthylidene Molecular Switch.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3348, doi. 10.1002/cphc.201100444
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On the Nature of the Stabilization of Benzene⋅⋅⋅Dihalogen and Benzene⋅⋅⋅Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3253, doi. 10.1002/cphc.201100455
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Basis-Set Quality and Basis-Set Bias in Molecular Property Calculations.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3404, doi. 10.1002/cphc.201100502
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Substituent Effects on Non-Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3116, doi. 10.1002/cphc.201100542
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Theoretical Study of the Raman Optical Activity Spectra of 3<sub>10</sub>-Helical Polypeptides.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3291, doi. 10.1002/cphc.201100593
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Computation of Hyperfine Tensors for Dinuclear Mn<sup>III</sup>Mn<sup>IV</sup> Complexes by Broken-Symmetry Approaches: Anisotropy Transfer Induced by Local Zero-Field Splitting.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3170, doi. 10.1002/cphc.201100443
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Electronic Properties of Vanadium-Doped TiO<sub>2</sub>.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3467, doi. 10.1002/cphc.201100557
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Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3376, doi. 10.1002/cphc.201100498
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Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3204, doi. 10.1002/cphc.201100539
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Oxidative Addition of the C<sub>α</sub>C<sub>β</sub> Bond in β-O-4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential-Based ccCA-ONIOM Method.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3320, doi. 10.1002/cphc.201100483
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Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3354, doi. 10.1002/cphc.201100447
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Insights into Uranyl Chemistry from Molecular Dynamics Simulations.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3095, doi. 10.1002/cphc.201100458
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Preferential Affinity of the Components of Liquid Mixtures at a Rigid Non-Polar Surface: Enthalpic and Entropic Driving Forces.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3214, doi. 10.1002/cphc.201100541
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Spotlights on our sister journals: ChemPhysChem 17/2011.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3060, doi. 10.1002/cphc.201190088
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- Article