| Year |
Citation |
Score |
| 2017 |
Khan S, Pollet R, Vuilleumier R, Kowalewski J, Odelius M. An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)]. The Journal of Chemical Physics. 147: 244306. PMID 29289121 DOI: 10.1063/1.5010347 |
0.304 |
|
| 2014 |
Lasoroski A, Vuilleumier R, Pollet R. Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics. The Journal of Chemical Physics. 141: 014201. PMID 25005282 DOI: 10.1063/1.4885848 |
0.32 |
|
| 2013 |
Lasoroski A, Vuilleumier R, Pollet R. Hyperfine interactions in a gadolinium-based MRI contrast agent: high-frequency modulations from ab initio simulations. The Journal of Chemical Physics. 139: 104115. PMID 24050336 DOI: 10.1063/1.4820791 |
0.36 |
|
| 2011 |
Pollet R, Nair NN, Marx D. Water exchange of a ProHance MRI contrast agent: isomer-dependent free-energy landscapes and mechanisms. Inorganic Chemistry. 50: 4791-7. PMID 21520891 DOI: 10.1021/Ic102403R |
0.312 |
|
| 2010 |
Gloaguen E, de Courcy B, Piquemal JP, Pilmé J, Parisel O, Pollet R, Biswal HS, Piuzzi F, Tardivel B, Broquier M, Mons M. Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory. Journal of the American Chemical Society. 132: 11860-3. PMID 20687601 DOI: 10.1021/Ja103996Q |
0.35 |
|
| 2010 |
Gloaguen E, Valdes H, Pagliarulo F, Pollet R, Tardivel B, Hobza P, Piuzzi F, Mons M. Experimental and theoretical investigation of the aromatic-aromatic interaction in isolated capped dipeptides. The Journal of Physical Chemistry. A. 114: 2973-82. PMID 19817381 DOI: 10.1021/Jp904216F |
0.32 |
|
| 2009 |
Pollet R, Amara H. Spin-Unrestricted Calculations of Bare-Edged Nanographenes Using DFT and Many-Body Perturbation Theory. Journal of Chemical Theory and Computation. 5: 1719-22. PMID 26609996 DOI: 10.1021/Ct900184D |
0.398 |
|
| 2008 |
Pollet R, Brenner V. Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: Case of tryptophan-phenylalanine Theoretical Chemistry Accounts. 121: 307-312. DOI: 10.1007/S00214-008-0479-7 |
0.361 |
|
| 2007 |
Schreiner E, Nair NN, Pollet R, Staemmler V, Marx D. Dynamical magnetostructural properties of Anabaena ferredoxin. Proceedings of the National Academy of Sciences of the United States of America. 104: 20725-30. PMID 18093955 DOI: 10.1073/Pnas.0706740104 |
0.337 |
|
| 2007 |
Pollet R, Marx D. Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution. The Journal of Chemical Physics. 126: 181102. PMID 17508784 DOI: 10.1063/1.2736369 |
0.327 |
|
| 2006 |
Pollet R, Clavaguéra C, Dognon JP. Ultrasoft pseudopotentials for lanthanide solvation complexes: core or valence character of the 4f electrons. The Journal of Chemical Physics. 124: 164103. PMID 16674125 DOI: 10.1063/1.2191498 |
0.318 |
|
| 2006 |
Pollet R, Boehme C, Marx D. Ab initio simulations of desorption and reactivity of glycine at a water-pyrite interface at "iron-sulfur world" prebiotic conditions. Origins of Life and Evolution of the Biosphere : the Journal of the International Society For the Study of the Origin of Life. 36: 363-79. PMID 16572295 DOI: 10.1007/S11084-006-9010-0 |
0.305 |
|
| 2005 |
Clavaguéra C, Pollet R, Soudan JM, Brenner V, Dognon JP. Molecular dynamics study of the hydration of lanthanum(III) and europium(III) including many-body effects. The Journal of Physical Chemistry. B. 109: 7614-6. PMID 16851881 DOI: 10.1021/Jp051032H |
0.306 |
|
| 2003 |
Savin A, Colonna F, Pollet R. Adiabatic connection approach to density functional theory of electronic systems International Journal of Quantum Chemistry. 93: 166-190. DOI: 10.1002/Qua.10551 |
0.382 |
|
| 2003 |
Pollet R, Colonna F, Leininger T, Stoll H, Werner HJ, Savin A. Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory International Journal of Quantum Chemistry. 91: 84-93. DOI: 10.1002/Qua.10395 |
0.506 |
|
| 2002 |
Pollet R, Savin A, Leininger T, Stoll H. Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules Journal of Chemical Physics. 116: 1250-1258. DOI: 10.1063/1.1430739 |
0.505 |
|
| Show low-probability matches. |