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Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles
Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles
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Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles

Lino, Jéssica B. R ; Rocha, Eduardo P ; Ramalho, Teodorico C

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (23), p.4486-4495 [Periódico revisado por pares]

United States: American Chemical Society

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2
Relaxation time in disordered molecular systems
Relaxation time in disordered molecular systems
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Relaxation time in disordered molecular systems

Rocha, Rodrigo P ; Freire, José A

The Journal of chemical physics, 2015-05, Vol.142 (20), p.204109-204109 [Periódico revisado por pares]

United States

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3
Ionic liquids and deep eutectic solvents for lignocellulosic biomass fractionation
Ionic liquids and deep eutectic solvents for lignocellulosic biomass fractionation
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Ionic liquids and deep eutectic solvents for lignocellulosic biomass fractionation

van Osch, Dannie J. G. P ; Kollau, Laura J. B. M ; van den Bruinhorst, Adriaan ; Asikainen, Sari ; Rocha, Marisa A. A ; Kroon, Maaike C

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (4), p.2636-2665 [Periódico revisado por pares]

England

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4
Ion irradiation of pure and amorphous CH4 ice relevant for astrophysical environments
Ion irradiation of pure and amorphous CH4 ice relevant for astrophysical environments
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Ion irradiation of pure and amorphous CH4 ice relevant for astrophysical environments

Vasconcelos, F. A ; Pilling, S ; Rocha, W. R. M ; Rothard, H ; Boduch, P ; Ding, J. J

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (2), p.12845-12856 [Periódico revisado por pares]

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5
Is Uracil Aromatic? The Enthalpies of Hydrogenation in the Gaseous and Crystalline Phases, and in Aqueous Solution, as Tools to Obtain an Answer
Is Uracil Aromatic? The Enthalpies of Hydrogenation in the Gaseous and Crystalline Phases, and in Aqueous Solution, as Tools to Obtain an Answer
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Is Uracil Aromatic? The Enthalpies of Hydrogenation in the Gaseous and Crystalline Phases, and in Aqueous Solution, as Tools to Obtain an Answer

Galvão, Tiago L. P ; Rocha, Inês M ; Ribeiro da Silva, Maria D. M. C ; Ribeiro da Silva, Manuel A. V

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-07, Vol.117 (28), p.5826-5836 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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6
From 2‑Hydroxypyridine to 4(3H)‑Pyrimidinone: Computational Study on the Control of the Tautomeric Equilibrium
From 2‑Hydroxypyridine to 4(3H)‑Pyrimidinone: Computational Study on the Control of the Tautomeric Equilibrium
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From 2‑Hydroxypyridine to 4(3H)‑Pyrimidinone: Computational Study on the Control of the Tautomeric Equilibrium

Galvão, Tiago L. P ; Rocha, Inês M ; Ribeiro da Silva, Maria D. M. C ; Ribeiro da Silva, Manuel A. V

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12668-12674 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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7
Generalized oscillator strengths of carbon disulfide calculated by multireference configuration interaction
Generalized oscillator strengths of carbon disulfide calculated by multireference configuration interaction
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Generalized oscillator strengths of carbon disulfide calculated by multireference configuration interaction

Oliveira, A. P. ; Jalbert, Ginette ; Rocha, A. B.

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174116-174116 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation
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Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation

Oliveira, A. P. ; Jalbert, Ginette ; Rocha, A. B.

The Journal of chemical physics, 2022-06, Vol.156 (24), p.244116-244116 [Periódico revisado por pares]

Melville: American Institute of Physics

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9
Electron–molecule collisions with explicit rovibrational resolution at MRCI level and using even tempered basis sets
Electron–molecule collisions with explicit rovibrational resolution at MRCI level and using even tempered basis sets
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Electron–molecule collisions with explicit rovibrational resolution at MRCI level and using even tempered basis sets

Oliveira, A. P. ; Alencar, Amanda ; Jalbert, Ginette ; Rocha, A. B.

The Journal of chemical physics, 2021-11, Vol.155 (19), p.194110-194110 [Periódico revisado por pares]

Melville: American Institute of Physics

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10
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials
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Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

Dutra, José Diogo L ; Filho, Manoel A. M ; Rocha, Gerd B ; Freire, Ricardo O ; Simas, Alfredo M ; Stewart, James J. P

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3333-3341 [Periódico revisado por pares]

United States: American Chemical Society

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