Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry (Unknown)
- New search for: Manivasagam, Sivabalan
- New search for: Laury, Marie L.
- New search for: Wilson, Angela K.
- New search for: Manivasagam, Sivabalan
- New search for: Laury, Marie L.
- New search for: Wilson, Angela K.
In:
The Journal of Physical Chemistry A
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119
, 26
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6867-6874
;
2015
- Article (Journal) / Electronic Resource
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Title:Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry
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Additional title:J. Phys. Chem. A
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Contributors:
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Published in:The Journal of Physical Chemistry A ; 119, 26 ; 6867-6874
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Publisher:
- New search for: American Chemical Society
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Publication date:2015-07-02
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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 119, Issue 26
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.
- 6759
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Reaction Kinetics of Catechol (1,2-Benzenediol) and Guaiacol (2-Methoxyphenol) with OzoneZein, Atallah El / Coeur, Cécile / Obeid, Emil / Lauraguais, Amélie / Fagniez, Thomas et al. | 2015
- 6766
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Adsorption and Desorption of Hydrogen by Gas-Phase Palladium Clusters Revealed by In Situ Thermal Desorption SpectroscopyTakenouchi, Masato / Kudoh, Satoshi / Miyajima, Ken / Mafuné, Fumitaka et al. | 2015
- 6773
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Molecular Reorganization Energy as a Key Determinant of J‑Band Formation in J‑Aggregates of Polymethine DyesPetrenko, Alexander / Stein, Matthias et al. | 2015
- 6781
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Tuning the Photophysical Properties of Ru(II) Monometallic and Ru(II),Rh(III) Bimetallic Supramolecular Complexes by Selective Ligand DeuterationWagner, Alec T. / Zhou, Rongwei / Quinn, Kevan S. / White, Travis A. / Wang, Jing / Brewer, Karen J. et al. | 2015
- 6791
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Diiodobodipy-styrylbodipy Dyads: Preparation and Study of the Intersystem Crossing and Fluorescence Resonance Energy TransferWang, Zhijia / Xie, Yun / Xu, Kejing / Zhao, Jianzhang / Glusac, Ksenija D. et al. | 2015
- 6807
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Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction FieldMasunov, Artëm E. / Anderson, Dane / Freidzon, Alexandra Ya. / Bagaturyants, Alexander A. et al. | 2015
- 6816
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Detection of Structural Changes upon One-Electron Oxidation and Reduction of Stilbene Derivatives by Time-Resolved Resonance Raman Spectroscopy during Pulse Radiolysis and Theoretical CalculationsFujitsuka, Mamoru / Cho, Dae Won / Choi, Jungkweon / Tojo, Sachiko / Majima, Tetsuro et al. | 2015
- 6823
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Quantitative Analysis of Energy Transfer and Origin of Quenching in Er3+/Ho3+ Codoped Germanosilicate GlassesWei, Tao / Tian, Ying / Tian, Cong / Cai, Muzhi / Jing, Xufeng / Li, Bingpeng / Chen, Rong / Zhang, Junjie / Xu, Shiqing et al. | 2015
- 6831
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Highly Selective Relaxation of the OH Stretching Overtones in Isolated HDO Molecules Observed by Infrared Pump–Repump–Probe SpectroscopyHutzler, Daniel / Werhahn, Jasper C. / Heider, Rupert / Bradler, Maximilian / Kienberger, Reinhard / Riedle, Eberhard / Iglev, Hristo et al. | 2015
- 6837
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Adsorption and Thermal Processing of Glycolaldehyde, Methyl Formate, and Acetic Acid on Graphite at 20 KBurke, Daren J. / Puletti, Fabrizio / Woods, Paul M. / Viti, Serena / Slater, Ben / Brown, Wendy A. et al. | 2015
- 6850
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Density Functional Theory Insights into the Role of the Methionine–Tyrosine–Tryptophan Adduct Radical in the KatG Catalase Reaction: O2 Release from the Oxyheme IntermediateKruft, Bonnie I. / Magliozzo, Richard S. / Jarzęcki, Andrzej A. et al. | 2015
- 6867
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Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal ThermochemistryManivasagam, Sivabalan / Laury, Marie L. / Wilson, Angela K. et al. | 2015
- 6875
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Origin of the Individual Basicity of Corrole NH-Tautomers: A Quantum Chemical Study on Molecular Structure and Dynamics, Kinetics, and ThermodynamicsBeenken, Wichard / Maes, Wouter / Kruk, Mikalai / Martínez, Todd / Presselt, Martin et al. | 2015
- 6884
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Theoretical Strategy To Design Novel n‑Type Copolymers Based on Anthracene Diimide and Pyrido[2,3-g]quinoline Diimide for Organic Solar CellsFu, Zhiyong / Shen, Wei / Tang, Xiaoqin / He, Min / He, Rongxing / Li, Ming et al. | 2015
- 6897
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Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics SimulationsGrenier, Romain / To, Quy-Dong / Lara-Castells, María Pilar de / Léonard, Céline et al. | 2015
- 6909
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Binding of Trivalent Arsenic onto the Tetrahedral Au20 and Au19Pt Clusters: Implications in Adsorption and SensingCortés-Arriagada, Diego / Oyarzún, María Paz / Sanhueza, Luis / Toro-Labbé, Alejandro et al. | 2015
- 6919
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Thermal Decomposition of 2(3H) and 2(5H) Furanones: Theoretical AspectsWürmel, Judith / Simmie, John M. / Losty, Michelle M. / McKenna, Cathal D. et al. | 2015
- 6928
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Correction to “Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy”Olsen, Jógvan Magnus Haugaard / Steinmann, Casper / Ruud, Kenneth / Kongsted, Jacob et al. | 2015