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Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce
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Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

Lutfalla, Suzanne ; Shapovalov, Vladimir ; Bell, Alexis T

Journal of chemical theory and computation, 2011-07, Vol.7 (7), p.2218-2223 [Periódico revisado por pares]

United States: American Chemical Society

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2
Epik: pK a and Protonation State Prediction through Machine Learning
Epik: pK a and Protonation State Prediction through Machine Learning
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Epik: pK a and Protonation State Prediction through Machine Learning

Johnston, Ryne C. ; Yao, Kun ; Kaplan, Zachary ; Chelliah, Monica ; Leswing, Karl ; Seekins, Sean ; Watts, Shawn ; Calkins, David ; Chief Elk, Jackson ; Jerome, Steven V. ; Repasky, Matthew P. ; Shelley, John C.

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2380-2388 [Periódico revisado por pares]

American Chemical Society

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3
Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation
Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation
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Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation

Yang, Wenjun ; Kalavalapalli, Tejas Y. ; Krieger, Annika M. ; Khvorost, Taras A. ; Chernyshov, Ivan Yu ; Weber, Manuela ; Uslamin, Evgeny A. ; Pidko, Evgeny A. ; Filonenko, Georgy A.

Journal of the American Chemical Society, 2022-05, Vol.144 (18), p.8129-8137 [Periódico revisado por pares]

United States: American Chemical Society

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4
Absolute Hydration Free Energy of Small Anions and the Aqueous p K a of Simple Acids
Absolute Hydration Free Energy of Small Anions and the Aqueous p K a of Simple Acids
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Absolute Hydration Free Energy of Small Anions and the Aqueous p K a of Simple Acids

McNeill, Ashley S ; Stanbury, David M ; Dixon, David A

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-12, Vol.126 (49), p.9190-9206 [Periódico revisado por pares]

United States

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5
Gauging the Steric Effects of Silyl Groups with a Molecular Balance
Gauging the Steric Effects of Silyl Groups with a Molecular Balance
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Gauging the Steric Effects of Silyl Groups with a Molecular Balance

König, Henrik F ; Rummel, Lars ; Hausmann, Heike ; Becker, Jonathan ; Schümann, Jan M ; Schreiner, Peter R

Journal of organic chemistry, 2022-04, Vol.87 (7), p.4670-4679 [Periódico revisado por pares]

United States: American Chemical Society

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6
Sixty Years of the van der Waals and Platteeuw Model for Clathrate HydratesA Critical Review from Its Statistical Thermodynamic Basis to Its Extensions and Applications
Sixty Years of the van der Waals and Platteeuw Model for Clathrate HydratesA Critical Review from Its Statistical Thermodynamic Basis to Its Extensions and Applications
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Sixty Years of the van der Waals and Platteeuw Model for Clathrate HydratesA Critical Review from Its Statistical Thermodynamic Basis to Its Extensions and Applications

Medeiros, Fernando de Azevedo ; Segtovich, Iuri Soter Viana ; Tavares, Frederico Wanderley ; Sum, Amadeu K

Chemical reviews, 2020-12, Vol.120 (24), p.13349-13381 [Periódico revisado por pares]

United States: American Chemical Society

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7
Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook
Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook
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Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook

Heldebrant, David J ; Koech, Phillip K ; Glezakou, Vassiliki-Alexandra ; Rousseau, Roger ; Malhotra, Deepika ; Cantu, David C

Chemical reviews, 2017-07, Vol.117 (14), p.9594-9624 [Periódico revisado por pares]

Easton: American Chemical Society

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8
Estimating CO 2 Solubility in Aqueous Na + –K + –Mg 2+ –Ca 2+ –Cl – –SO 4 2– Solutions with Electrolyte NRTL–PC-SAFT Model
Estimating CO 2 Solubility in Aqueous Na + –K + –Mg 2+ –Ca 2+ –Cl – –SO 4 2– Solutions with Electrolyte NRTL–PC-SAFT Model
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Estimating CO 2 Solubility in Aqueous Na + –K + –Mg 2+ –Ca 2+ –Cl – –SO 4 2– Solutions with Electrolyte NRTL–PC-SAFT Model

Kaur, Harnoor ; Abedi, Samira ; Chen, Chau-Chyun

Journal of chemical and engineering data, 2022-08, Vol.67 (8), p.1932-1950 [Periódico revisado por pares]

United States: American Chemical Society

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9
Bubble Point Measurements of Three Binary Mixtures of Refrigerants: R-32/1234yf, R-32/1234ze(E), and R-1132a/1234yf
Bubble Point Measurements of Three Binary Mixtures of Refrigerants: R-32/1234yf, R-32/1234ze(E), and R-1132a/1234yf
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Bubble Point Measurements of Three Binary Mixtures of Refrigerants: R-32/1234yf, R-32/1234ze(E), and R-1132a/1234yf

Outcalt, Stephanie L. ; Rowane, Aaron J.

Journal of chemical and engineering data, 2022-03, Vol.67 (4) [Periódico revisado por pares]

United States: American Chemical Society

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10
Reconciliation of Experimental and Computed Thermodynamic Properties for Methyl-Substituted 3-Ring Aromatics. Part 1: 9-Methylanthracene
Reconciliation of Experimental and Computed Thermodynamic Properties for Methyl-Substituted 3-Ring Aromatics. Part 1: 9-Methylanthracene
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Reconciliation of Experimental and Computed Thermodynamic Properties for Methyl-Substituted 3-Ring Aromatics. Part 1: 9-Methylanthracene

Kazakov, Andrei ; Paulechka, Eugene ; Chirico, Robert D.

Journal of chemical and engineering data, 2022-03, Vol.67 (8) [Periódico revisado por pares]

United States: American Chemical Society

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