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1 . Academic Journal
Interoperable workflows by exchanging grid-based data between quantum-chemical program packages.
저자
by
Focke, Kevin
;
De Santis, Matteo
;
Wolter, Mario
;
Martinez B, Jessica A.
;
Vallet, Valérie
, et al.
소스
Journal of Chemical Physics
. 4/28/2024, Vol. 160 Issue 16, p1-16. 16p.
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7 . Report
Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
저자
by
B., Jessica A. Martinez
;
De Santis, Matteo
;
Pavanello, Michele
;
Vallet, Valérie
;
Gomes, André Severo Pereira
.
소스
Open Access (Arxiv)
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7 . Academic Journal
Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model
저자
by
Failali, Abdelmounaim
;
Acher, Eléonor
;
Guillaumont, Dominique
;
Vallet, Valérie
;
Réal, Florent
.
소스
In
Journal of Molecular Liquids
1 October 2022 363
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7 . Academic Journal
Reactivity of Ru oxides with air radiolysis products investigated by theoretical calculations
저자
by
Miradji, Faoulat
;
Souvi, Sidi M.O.
;
Cantrel, Laurent
;
Louis, Florent
;
Vallet, Valérie
.
소스
In
Journal of Nuclear Materials
January 2022 558
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7 . Report
Excited states of polonium(IV): Electron correlation and spin-orbit coupling in the Po^{4+} free ion and in the bare and solvated [PoCl5]^- and [PoCl6]^{2-} complexes
저자
by
Zhutova, Nadiya
;
Réal, Florent
;
Renault, Eric
;
Vallet, Valérie
;
Maurice, Rémi
.
소스
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7 . Academic Journal
Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors.
저자
by
Genovese, Luigi
;
Dawson, William
;
Nakajima, Takahito
;
Cristiglio, Viviana
;
Vallet, Valérie
, et al.
소스
Journal of Chemical Physics
. 6/7/2023, Vol. 158 Issue 21, p1-19. 19p.
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7 . Report
Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations
저자
by
Oher, Hanna
;
Delafoulhouze, Jeremy
;
Renault, Eric
;
Vallet, Valérie
;
Maurice, Rémi
.
소스
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7 . Academic Journal
Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations.
저자
by
Shaaban, Tamara
;
Réal, Florent
;
Maurice, Rémi
;
Vallet, Valérie
.
소스
Chemistry - A European Journal
. 3/12/2024, Vol. 30 Issue 15, p1-10. 10p.
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6 . Report
Geometries, interaction energies and bonding in [Po(H$_2$O)$_n$]$^{4+}$ and [PoCl$_n$]$^{4-n}$ complexes
저자
by
Zhutova, Nadiya
;
Réal, Florent
;
Vallet, Valérie
;
Maurice, Rémi
.
소스
Open Access (Arxiv)
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6 . Report
Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques
저자
by
De Santis, Matteo
;
Sorbelli, Diego
;
Vallet, Valerie
;
Gomes, Andre' Severo Pereira
;
Storchi, Loriano
, et al.
소스
J. Chem. Theory Comput. 2022, 18, 10, 5992-6009
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