Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H2O on TiO2(110) (Unknown)
- New search for: Migani, Annapaola
- New search for: Mowbray, Duncan J.
- New search for: Zhao, Jin
- New search for: Petek, Hrvoje
- New search for: Migani, Annapaola
- New search for: Mowbray, Duncan J.
- New search for: Zhao, Jin
- New search for: Petek, Hrvoje
In:
Journal of Chemical Theory and Computation
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11
, 1
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239-251
;
2015
- Article (Journal) / Electronic Resource
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Title:Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H2O on TiO2(110)
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Additional title:J. Chem. Theory Comput.
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Contributors:Migani, Annapaola ( author ) / Mowbray, Duncan J. ( author ) / Zhao, Jin ( author ) / Petek, Hrvoje ( author )
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Published in:Journal of Chemical Theory and Computation ; 11, 1 ; 239-251
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Publisher:
- New search for: American Chemical Society
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Publication date:2015-01-13
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 11, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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A Reflection on Paul von Ragué SchleyerJorgensen, William L. et al. | 2015
- 2
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Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered StatesPalazzesi, Ferruccio / Prakash, Meher K. / Bonomi, Massimiliano / Barducci, Alessandro et al. | 2015
- 8
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Basis Set Generation for Quantum Dynamics Simulations Using Simple Trajectory-Based MethodsSaller, Maximilian A. C. / Habershon, Scott et al. | 2015
- 17
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Automatic State Partitioning for Multibody Systems (APM): An Efficient Algorithm for Constructing Markov State Models To Elucidate Conformational Dynamics of Multibody SystemsSheong, Fu Kit / Silva, Daniel-Adriano / Meng, Luming / Zhao, Yutong / Huang, Xuhui et al. | 2015
- 28
-
Understanding Electronically Non-Adiabatic Relaxation Dynamics in Singlet FissionTao, Guohua et al. | 2015
- 37
-
Spin Component-Scaled Second-Order Møller–Plesset Perturbation Theory for Calculating NMR ShieldingsMaurer, Marina / Ochsenfeld, Christian et al. | 2015
- 45
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Analytical Double-Hybrid Density Functional Based on the Polynomial Series Expansion of Adiabatic Connection: A Quadratic ApproximationKim, Jaehoon / Jung, Yousung et al. | 2015
- 55
-
Applications of Polarizable Continuum Models To Determine Accurate Solution-Phase Thermochemical Values Across a Broad Range of Cation Charge – The Case of U(III–VI)Parmar, Payal / Samuels, Alex / Clark, Aurora E. et al. | 2015
- 64
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Putting DFT to the Test: A First-Principles Study of Electronic, Magnetic, and Optical Properties of Co3O4Singh, Vijay / Kosa, Monica / Majhi, Koushik / Major, Dan Thomas et al. | 2015
- 73
-
Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition MetalsNguyen Lan, Tran / Kurashige, Yuki / Yanai, Takeshi et al. | 2015
- 82
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Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal EnergeticsCarlson, Rebecca K. / Li Manni, Giovanni / Sonnenberger, Andrew L. / Truhlar, Donald G. / Gagliardi, Laura et al. | 2015
- 91
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Accurate Prediction of Lattice Energies and Structures of Molecular Crystals with Molecular Quantum Chemistry MethodsFang, Tao / Li, Wei / Gu, Fangwei / Li, Shuhua et al. | 2015
- 99
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Quantum Chemical Interpretation of Ultrafast Luminescence Decay and Intersystem Crossings in Rhenium(I) Carbonyl Bipyridine ComplexesGourlaouen, Christophe / Eng, Julien / Otsuka, Miho / Gindensperger, Etienne / Daniel, Chantal et al. | 2015
- 111
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Validation of the Direct-COSMO-RS Solvent Model for Diels–Alder Reactions in Aqueous SolutionTheilacker, Kolja / Buhrke, David / Kaupp, Martin et al. | 2015
- 122
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Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear ResponseFabiano, Eduardo / Constantin, Lucian A. / Cortona, Pietro / Della Sala, Fabio et al. | 2015
- 132
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Segmented Contracted Basis Sets Optimized for Nuclear Magnetic ShieldingJensen, Frank et al. | 2015
- 139
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Accurate Multiple Time Step in Biased Molecular SimulationsFerrarotti, Marco Jacopo / Bottaro, Sandro / Pérez-Villa, Andrea / Bussi, Giovanni et al. | 2015
- 147
-
Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet FissionCoto, Pedro B. / Sharifzadeh, Sahar / Neaton, Jeffrey B. / Thoss, Michael et al. | 2015
- 157
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Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight BindingRüger, Robert / van Lenthe, Erik / Lu, You / Frenzel, Johannes / Heine, Thomas / Visscher, Lucas et al. | 2015
- 168
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Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer CharacterMoral, M. / Muccioli, L. / Son, W.-J. / Olivier, Y. / Sancho-García, J. C. et al. | 2015
- 178
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Computing Excess Functions of Ionic Solutions: The Smaller-Ion Shell Model versus the Primitive Model. 1. Activity CoefficientsFraenkel, Dan et al. | 2015
- 193
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Computing Excess Functions of Ionic Solutions: The Smaller-Ion Shell Model versus the Primitive Model. 2. Ion-Size ParametersFraenkel, Dan et al. | 2015
- 205
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Influence of the Density Functional and Basis Set on the Relative Stabilities of Oxygenated Isomers of Diiron Models for the Active Site of [FeFe]-HydrogenaseLiu, Caiping / Liu, Tianbiao / Hall, Michael B. et al. | 2015
- 215
-
Finite-Size Effect on the Charging Free Energy of Protein in Explicit SolventEkimoto, Toru / Matubayasi, Nobuyuki / Ikeguchi, Mitsunori et al. | 2015
- 224
-
Second-Order Many-Body Perturbation Study on Thermal Expansion of Solid Carbon DioxideLi, Jinjin / Sode, Olaseni / Hirata, So et al. | 2015
- 230
-
Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFsGrajciar, Lukáš / Nachtigall, Petr / Bludský, Ota / Rubeš, Miroslav et al. | 2015
- 239
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Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H2O on TiO2(110)Migani, Annapaola / Mowbray, Duncan J. / Zhao, Jin / Petek, Hrvoje et al. | 2015
- 252
-
Electron Correlation at the MgF2(110) Surface: A Comparison of Incremental and Local Correlation MethodsHammerschmidt, Lukas / Maschio, Lorenzo / Müller, Carsten / Paulus, Beate et al. | 2015
- 260
-
Dry Martini, a Coarse-Grained Force Field for Lipid Membrane Simulations with Implicit SolventArnarez, Clément / Uusitalo, Jaakko J. / Masman, Marcelo F. / Ingólfsson, Helgi I. / de Jong, Djurre H. / Melo, Manuel N. / Periole, Xavier / de Vries, Alex H. / Marrink, Siewert J. et al. | 2015
- 276
-
Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State ModelRosta, Edina / Hummer, Gerhard et al. | 2015
- 286
-
Modeling of Enhanced Catalysis in Multienzyme Nanostructures: Effect of Molecular Scaffolds, Spatial Organization, and ConcentrationRoberts, Christopher C. / Chang, Chia-en A. et al. | 2015
- 293
-
Challenges within the Linear Response Approximation When Studying Enzyme Catalysis and Effects of MutationsSharir-Ivry, Avital / Varatharaj, Rajapandian / Shurki, Avital et al. | 2015
- 303
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Modeling Sequence-Specific Polymers Using Anisotropic Coarse-Grained Sites Allows Quantitative Comparison with ExperimentHaxton, Thomas K. / Mannige, Ranjan V. / Zuckermann, Ronald N. / Whitelam, Stephen et al. | 2015
- 316
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Computing the Role of Near Attack Conformations in an Enzyme-Catalyzed Nucleophilic Bimolecular ReactionSadiq, S. Kashif / Coveney, Peter V. et al. | 2015
- 325
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Predicting Protein Backbone Chemical Shifts From Cα Coordinates: Extracting High Resolution Experimental Observables from Low Resolution ModelsFrank, Aaron T. / Law, Sean M. / Ahlstrom, Logan S. / Brooks, Charles L. et al. | 2015
- 332
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Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological SystemsKubillus, Maximilian / Kubař, Tomáš / Gaus, Michael / Řezáč, Jan / Elstner, Marcus et al. | 2015
- 343
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Density-Biased Sampling: A Robust Computational Method for Studying Pore Formation in MembranesMirjalili, Vahid / Feig, Michael et al. | 2015
- 351
-
Vibrational Entropy of a Protein: Large Differences between Distinct ConformationsGoethe, Martin / Fita, Ignacio / Rubi, J. Miguel et al. | 2015
- 360
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Accurate, Precise, and Efficient Theoretical Methods To Calculate Anion−π Interaction Energies in Model StructuresMezei, Pál D. / Csonka, Gábor I. / Ruzsinszky, Adrienn / Sun, Jianwei et al. | 2015