Capturing CO2 in Quadrupolar Binding Pockets: Broadband Microwave Spectroscopy of Pyrimidine-(CO2) n , n = 1,2 (English)
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In:
The Journal of Physical
Chemistry A
;
128
, 6
;
1124-1133
;
2024
- Article (Journal) / Electronic Resource
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Title:Capturing CO2 in Quadrupolar Binding Pockets: Broadband Microwave Spectroscopy of Pyrimidine-(CO2) n , n = 1,2
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Additional title:J. Phys. Chem. A
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Contributors:Welsh, Blair A. ( author ) / Urbina, Andres S. ( author ) / Ho, Tuan A. ( author ) / Rempe, Susan L. ( author ) / Slipchenko, Lyudmila V. ( author ) / Zwier, Timothy S. ( author )
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Published in:The Journal of Physical Chemistry A ; 128, 6 ; 1124-1133
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Publisher:
- New search for: American Chemical Society
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Publication date:2024-02-15
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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:English
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Source:
Table of contents – Volume 128, Issue 6
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.
- 977
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Methide Affinity Scale: Key Thermodynamic Data Underpinning Catalysis, Organic Synthesis, and Organometallic and Polymer ChemistryAltalhi, Weam A. O. / Chan, Bun / O’Hair, Richard A. J. et al. | 2024
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Coupled Electron–Nuclear Dynamics Induced and Monitored with Femtosecond Soft X‑ray Pulses in the Amino Acid GlycineSchwickert, David / Przystawik, Andreas / Diaman, Dian / Kip, Detlef / Marangos, Jon P. / Laarmann, Tim et al. | 2024
- 996
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A Theoretical Perspective on the Photochemistry of Boron–Nitrogen Lewis AdductsMarsili, Emanuele / Curchod, Basile F. E. et al. | 2024
- 1009
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Ab Initio and Kinetic Modeling of β‑d‑Xylopyranose under Fast Pyrolysis ConditionsLupi, Jacopo / Ayarde-Henríquez, Leandro / Kelly, Mark / Dooley, Stephen et al. | 2024
- 1025
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CH3O Substitution Effect Revisited in the Vibrationally Resolved Laser-Induced Fluorescence Spectra of Methoxycyclohexoxy RadicalsZou, Yizhen / Yu, Fengming / Liu, Xiaoyu / Zu, Lily et al. | 2024
- 1032
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Isotope Effect and Heavy–Light–Heavy Reactivity Oscillation in the Cl + CHD3/CHT3 ReactionLiu, Shu / Zhang, Zhaojun / Chen, Jun / Zhang, Dong H. et al. | 2024
- 1041
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Theoretical Prediction of the Reaction Probabilities of H, O, and OH Radicals on the Polypropylene SurfaceDu, Hao / Sato, Masahiro / Komuro, Atsushi / Ono, Ryo et al. | 2024
- 1049
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From Molecules to Devices: Insights into Electronic and Optical Properties of Pyridine-Derived Compounds Using Density Functional Theory CalculationsMahmood, Ayyaz / Akram, Tayyaba / Chen, Shenggui / Azam, Sikander et al. | 2024
- 1063
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Fractional Kinetic Strategy toward the Adsorption of Organic Dyes: Finding a Way Out of the Dilemma Relating to Pseudo-First- and Pseudo-Second-Order Rate LawsTawfik, Ashraf M. / Eltabey, Rania M. et al. | 2024
- 1074
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Spectroscopic Study of a New Electronic Band System 33Δg‑a 3Πu of C2Ma, Liying / Yin, Tonghui / Li, Di / Jiang, Pan / Cheng, Min / Gao, Hong et al. | 2024
- 1085
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Understanding the Complexation Behavior of Carbamoylphosphine Oxide Ligands with Representative f‑Block ElementsSachin, Aditya Ramesh / Gopakumar, Gopinadhanpillai / Brahmananda Rao, Cherukuri Venkata Siva et al. | 2024
- 1098
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Structure of [18]Annulene Revisited: Challenges for Computing Benzenoid SystemsKing, Rollin A. / Schreiner, Peter R. / Crawford, T. Daniel et al. | 2024
- 1109
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Competitive Radical Migrations and Ribose Ring Cleavage in Adenosine and 2′-Deoxyadenosine Cation RadicalsZima, Václav / Marek, Aleš / Tureček, František et al. | 2024
- 1124
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Capturing CO2 in Quadrupolar Binding Pockets: Broadband Microwave Spectroscopy of Pyrimidine-(CO2) n , n = 1,2Welsh, Blair A. / Urbina, Andres S. / Ho, Tuan A. / Rempe, Susan L. / Slipchenko, Lyudmila V. / Zwier, Timothy S. et al. | 2024
- 1134
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Reaction Rates of OH Radicals with CH3OCF2CHFCF3 and CHF2CF2OCH2CF2CHF2: Measurements and Estimation Using Neural Network MethodTokuhashi, Kazuaki / Takizawa, Kenji / Kondo, Shigeo et al. | 2024
- 1142
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Interpretable Performance Models for Energetic Materials using Parsimonious Neural NetworksAppleton, Robert J. / Salek, Peter / Casey, Alex D. / Barnes, Brian C. / Son, Steven F. / Strachan, Alejandro et al. | 2024
- 1154
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Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and PolarizationFedorov, Dmitri G. et al. | 2024
- 1163
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A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and MoleculesRomero, José / Limão-Vieira, Paulo / Hermansson, Kersti / Probst, Michael et al. | 2024
- 1173
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Band Gap Alteration of Halide Mixing in Hybrid Perovskites: A First-Principles Study with Statistical AnalysisShahzadi, Urooj / Yang, Dongwen / Fatima, Kaneez / Wang, Fei et al. | 2024
- 1181
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Correction to “Why Are Addition Reactions to N2 Thermodynamically Unfavorable?”Borden, Weston Thatcher et al. | 2024