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Refinado por: Nome da Publicação: The Journal Of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, & General Theory remover
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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Walker, Martin ; Harvey, Andrew J. A ; Sen, Ananya ; Dessent, Caroline E. H

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12590-12600 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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2
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
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Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

Lu, Tian ; Chen, Feiwu

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3100-3108 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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3
MXene: A New Family of Promising Hydrogen Storage Medium
MXene: A New Family of Promising Hydrogen Storage Medium
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MXene: A New Family of Promising Hydrogen Storage Medium

Hu, Qianku ; Sun, Dandan ; Wu, Qinghua ; Wang, Haiyan ; Wang, Libo ; Liu, Baozhong ; Zhou, Aiguo ; He, Julong

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14253-14260 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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4
Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs
Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs
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Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs

Leitl, Markus J ; Küchle, Fritz-Robert ; Mayer, Hermann A ; Wesemann, Lars ; Yersin, Hartmut

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (46), p.11823-11836 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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5
Performance and Cost Assessment of Machine Learning Interatomic Potentials
Performance and Cost Assessment of Machine Learning Interatomic Potentials
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Performance and Cost Assessment of Machine Learning Interatomic Potentials

Zuo, Yunxing ; Chen, Chi ; Li, Xiangguo ; Deng, Zhi ; Chen, Yiming ; Behler, Jörg ; Csányi, Gábor ; Shapeev, Alexander V ; Thompson, Aidan P ; Wood, Mitchell A ; Ong, Shyue Ping

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (4), p.731-745 [Periódico revisado por pares]

United States: American Chemical Society

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6
Identification of the Strongest Bonds in Chemistry
Identification of the Strongest Bonds in Chemistry
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Identification of the Strongest Bonds in Chemistry

Kalescky, Robert ; Kraka, Elfi ; Cremer, Dieter

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (36), p.8981-8995 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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7
Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
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Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

Pluhařová, Eva ; Mason, Philip E ; Jungwirth, Pavel

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (46), p.11766-11773 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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8
Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases
Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases
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Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases

Alkorta, Ibon ; Elguero, José ; Del Bene, Janet E

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10497-10503 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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9
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

Brandenburg, Jan Gerit ; Alessio, Maristella ; Civalleri, Bartolomeo ; Peintinger, Michael F ; Bredow, Thomas ; Grimme, Stefan

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (38), p.9282-9292 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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10
A Reactive Molecular Dynamics Study of n‑Heptane Pyrolysis at High Temperature
A Reactive Molecular Dynamics Study of n‑Heptane Pyrolysis at High Temperature
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A Reactive Molecular Dynamics Study of n‑Heptane Pyrolysis at High Temperature

Ding, Junxia ; Zhang, Liang ; Zhang, Yan ; Han, Ke-Li

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (16), p.3266-3278 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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