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Sethio, Daniel
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1

A Story of Three Levels of Sophistication in SCF/KS-DFT Orb..:

Sethio, Daniel ; Azzopardi, Emily ; Fdez. Galván, Ignacio.
The Journal of Physical Chemistry A.  128 (2024)  12 - p. 2472-2486 , 2024
Link: https://doi.org/10.1021/..
 
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2

Simulation Reveals the Chameleonic Behavior of Macrocycles:

Sethio, Daniel ; Poongavanam, Vasanthanathan ; Xiong, Ruisheng...
Journal of Chemical Information and Modeling.  63 (2022)  1 - p. 138-146 , 2022
Link: https://doi.org/10.1021/..
 
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3

Halogen Bond Activation in Gold Catalysis:

Jónsson, Helgi Freyr ; Sethio, Daniel ; Wolf, Julian...
ACS Catalysis.  12 (2022)  12 - p. 7210-7220 , 2022
Link: https://doi.org/10.1021/..
 
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4

Dual Functional High Donor Electrolytes for Lithium–Sulfur ..:

Elabd, Ahmed ; Kim, Jiheon ; Sethio, Daniel...
ACS Energy Letters.  7 (2022)  8 - p. 2459-2468 , 2022
Link: https://doi.org/10.1021/..
 
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5

Do 2-coordinate iodine(i) and silver(i) complexes form nucl..:

Wilcox, Scott ; Sethio, Daniel ; Ward, Jas S....
Chemical Communications.  58 (2022)  32 - p. 4977-4980 , 2022
Link: https://doi.org/10.1039/..
 
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6

Mechanosynthesis of a Coamorphous Formulation of Creatine w..:

Pekar, Kyle B. ; Lefton, Jonathan B. ; McConville, Christina A....
Crystal Growth & Design.  21 (2021)  2 - p. 1297-1306 , 2021
Link: https://doi.org/10.1021/..
 
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7

Substituted hydrocarbon: a CCSD(T) and local vibrational mo..:

Delgado, Alexis Antoinette Ann ; Sethio, Daniel ; Matthews, Devin..
Molecular Physics.  119 (2021)  21-22 - p. , 2021
Link: https://doi.org/10.1080/..
 
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8

Probing Halogen Bonds by Scalar Couplings:

Jimmink, Bono ; Sethio, Daniel ; Turunen, Lotta..
Journal of the American Chemical Society.  143 (2021)  28 - p. 10695-10699 , 2021
Link: https://doi.org/10.1021/..
 
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9

Are bis(pyridine)iodine(i) complexes applicable for asymmet..:

von der Heiden, Daniel ; Németh, Flóra Boróka ; Andreasson, Måns...
Organic & Biomolecular Chemistry.  19 (2021)  38 - p. 8307-8323 , 2021
Link: https://doi.org/10.1039/..
 
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10

Modulating photoswitch performance with halogen, coordinati..:

Lindblad, Sofia ; Sethio, Daniel ; Berryman, Orion B..
Chemical Communications.  57 (2021)  51 - p. 6261-6263 , 2021
Link: https://doi.org/10.1039/..
 
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11

Assessing the Intrinsic Strengths of Ion–Solvent and Solven..:

Delgado, Alexis Antoinette Ann ; Sethio, Daniel ; Kraka, Elfi
Inorganics.  9 (2021)  5 - p. 31 , 2021
Link: https://doi.org/10.3390/..
 
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12

Crystal structure of 1-propanethiol–Co2(dobdc) from laborat..:

Lefton, Jonathan B. ; Pekar, Kyle B. ; Sethio, Daniel..
Powder Diffraction.  35 (2020)  1 - p. 3-6 , 2020
Link: https://doi.org/10.1017/..
 
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13

Halogen Bond of Halonium Ions: Benchmarking DFT Methods for..:

Sethio, Daniel ; Raggi, Gerardo ; Lindh, Roland.
Journal of Chemical Theory and Computation.  16 (2020)  12 - p. 7690-7701 , 2020
Link: https://doi.org/10.1021/..
 
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14

Modified Density Functional Dispersion Correction for Inorg..:

Sethio, Daniel ; Martins, João B. L. ; Lawson Daku, Latévi Max..
The Journal of Physical Chemistry A.  124 (2020)  8 - p. 1619-1633 , 2020
Link: https://doi.org/10.1021/..
 
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15

Computational analysis of vibrational frequencies and rovib..:

Martins, João B.L. ; Quintino, Rabeshe P. ; Politi, José R. dos S....
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.  239 (2020)  - p. 118540 , 2020
Link: https://doi.org/10.1016/..
 
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