2021
MC Buta, B Frecus, M Enache, I Humelnicu, AM Toader, F Cimpoesu
Intra-and Inter-Molecular Spin Coupling in Phenalenyl Dimeric Systems
The Journal of Physical Chemistry A, 2021, pp 6893-6901, vol 125 (32)
Intra-and Inter-Molecular Spin Coupling in Phenalenyl Dimeric Systems
The Journal of Physical Chemistry A, 2021, pp 6893-6901, vol 125 (32)
2019
AM Toader, CM Buta, B Frecus, A Mischie, F Cimpoesu
Valence bond account of triangular polyaromatic hydrocarbons with spin: combining ab initio and phenomenological approaches
The Journal of Physical Chemistry C, 2019, pp 6869-6880, vol 123 (11)
Valence bond account of triangular polyaromatic hydrocarbons with spin: combining ab initio and phenomenological approaches
The Journal of Physical Chemistry C, 2019, pp 6869-6880, vol 123 (11)
MC Buta, AM Toader, B Frecus, CI Oprea, F Cimpoesu, G Ionita
Molecular and Supramolecular Interactions in Systems with Nitroxide-Based Radicals
International Journal of Molecular Sciences, 2019, pp 4733, vol 20 (19)
Molecular and Supramolecular Interactions in Systems with Nitroxide-Based Radicals
International Journal of Molecular Sciences, 2019, pp 4733, vol 20 (19)
2017
M Ferbinteanu, A Stroppa, M Scarrozza, I Humelnicu, D Maftei, B Frecus, F Cimpoesu
On The Density Functional Theory Treatment of Lanthanide Coordination Compounds: A Comparative Study in a Series of Cu–Ln (Ln = Gd, Tb, Lu) Binuclear Complexes
Inorganic Chemistry, 2017, pp 9474-9485, vol 56 (16)
On The Density Functional Theory Treatment of Lanthanide Coordination Compounds: A Comparative Study in a Series of Cu–Ln (Ln = Gd, Tb, Lu) Binuclear Complexes
Inorganic Chemistry, 2017, pp 9474-9485, vol 56 (16)
2016
B Frecus, CM Buta, CI Oprea, A Stroppa, MV Putz, F Cimpoesu
Noble gas endohedral fullerenes, Ng@C60 (Ng=Ar, Kr): a particular benchmark for assessing the account of non-covalent interactions by density functional theory calculations
Theoretical Chemistry Accounts, 2016, vol 135 (133)
Noble gas endohedral fullerenes, Ng@C60 (Ng=Ar, Kr): a particular benchmark for assessing the account of non-covalent interactions by density functional theory calculations
Theoretical Chemistry Accounts, 2016, vol 135 (133)
2015
F Cimpoesu, B Frecus, CI Oprea, H Ramanantoanina, W Urland, C Daul
On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenes
Molecular Physics, 2015, pp 1-16, vol 113 (13-14)
On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenes
Molecular Physics, 2015, pp 1-16, vol 113 (13-14)
2014
V Baran, M Colonna, M Di Toro, B Frecus, A Croitoru, D Dumitru
Nuclear collective dynamics within Vlasov approach
The European Physical Journal D, 2014, 68:356
Nuclear collective dynamics within Vlasov approach
The European Physical Journal D, 2014, 68:356
F Cimpoesu, B Frecus, CI Oprea, P Panait, MA Gîrţu
Disorder, exchange and magnetic anisotropy in the room-temperature molecular magnet V[TCNE]x – A theoretical study
Computational Materials Science, 2014, vol 91, pp 320-328
Disorder, exchange and magnetic anisotropy in the room-temperature molecular magnet V[TCNE]x – A theoretical study
Computational Materials Science, 2014, vol 91, pp 320-328
B Frecus, CI Oprea, P Panait, M Ferbinteanu, F Cimpoesu, MA Gîrţu
Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE]x
Theoretical Chemistry Accounts, 2014, vol 133 (5), pp 1-17
Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE]x
Theoretical Chemistry Accounts, 2014, vol 133 (5), pp 1-17
2013
V Baran, B Frecus, M Colonna, M Di Toro, A Croitoru, D Dumitru
From neutron skin to pygmy dipole resonance: the roles of symmetry energy in a transport approach
Romanian Journal of Physics, 2013, vol 58 (9-10), pp 1208-1220
From neutron skin to pygmy dipole resonance: the roles of symmetry energy in a transport approach
Romanian Journal of Physics, 2013, vol 58 (9-10), pp 1208-1220
B Frecus, Z Rinkevicius, H Ågren
π-Stacking effects on the EPR parameters of a prototypical DNA spin label
Physical Chemistry Chemical Physics, 2013, vol 15 (25), pp 10466-10471
π-Stacking effects on the EPR parameters of a prototypical DNA spin label
Physical Chemistry Chemical Physics, 2013, vol 15 (25), pp 10466-10471
B Frecus, Z Rinkevicius, NA Murugan, O Vahtras, J Kongsted, H Ågren
EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology
Physical Chemistry Chemical Physics, 2013, vol 15 (7), pp 2427-2434
EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology
Physical Chemistry Chemical Physics, 2013, vol 15 (7), pp 2427-2434
M Colonna, V Baran, M Di Toro, B Frecus, YX Zhang
Reaction mechanisms in transport theories: a test of the nuclear effective interaction
Journal of Physics: Conference Series, 2013, vol 420, pp 012104
Reaction mechanisms in transport theories: a test of the nuclear effective interaction
Journal of Physics: Conference Series, 2013, vol 420, pp 012104
2012
V Baran, B Frecus, M Colonna, M Di Toro
Pygmy dipole resonance: Collective features and symmetry energy effects
Physical Review C, 2012, vol 85 (5), pp 051601
Pygmy dipole resonance: Collective features and symmetry energy effects
Physical Review C, 2012, vol 85 (5), pp 051601
V Baran, B Frecus, M Colonna, M Di Toro, R Zus
Collective dipole modes in nuclear systems
Romanian Journal of Physics, 2012, vol 57 (1-2), pp 36–48
Collective dipole modes in nuclear systems
Romanian Journal of Physics, 2012, vol 57 (1-2), pp 36–48
Z Rinkevicius, B Frecus, NA Murugan, O Vahtras, J Kongsted, H Ågren
Encapsulation Influence on EPR Parameters of Spin-Labels: 2, 2, 6, 6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril
Journal of Chemical Theory and Computation, 2012, vol 8 (1), pp 257-263
Encapsulation Influence on EPR Parameters of Spin-Labels: 2, 2, 6, 6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril
Journal of Chemical Theory and Computation, 2012, vol 8 (1), pp 257-263
2011
CI Oprea, B Frecus, BF Minaev, MA Gîrţu
DFT study of electronic structure and optical properties of some Ru-and Rh-based complexes for dye-sensitized solar cells
Molecular Physics, 2011, vol 109 (21), pp 2511-2523
DFT study of electronic structure and optical properties of some Ru-and Rh-based complexes for dye-sensitized solar cells
Molecular Physics, 2011, vol 109 (21), pp 2511-2523
Z Rinkevicius, NA Murugan, J Kongsted, B Frecus, AH Steindal, H Ågren
Density Functional Restricted–Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution
Journal of Chemical Theory and Computation, 2011, vol 7 (10), pp 3261-3271
Density Functional Restricted–Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution
Journal of Chemical Theory and Computation, 2011, vol 7 (10), pp 3261-3271
CI Oprea, F Cimpoesu, P Panait, B Frecus, M Ferbinteanu, MA Gîrţu
DFT study of structure–properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets
Theoretical Chemistry Accounts, 2011, vol 129 (6), pp 847-857
DFT study of structure–properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets
Theoretical Chemistry Accounts, 2011, vol 129 (6), pp 847-857
2010
F Cimpoesu, B Frecus, CI Oprea, MA Gîrţu
Theoretical Calculations of Structure and Exchange Coupling of a Room-Temperature Molecular Magnet
AIP Conference Proceedings, 2010, vol 1203, pp 1192-1197
Theoretical Calculations of Structure and Exchange Coupling of a Room-Temperature Molecular Magnet
AIP Conference Proceedings, 2010, vol 1203, pp 1192-1197
2009
F Cimpoesu, M Ferbinteanu, B Frecus, MA Gîrţu
The DFT rationalization of exchange and anisotropy in one-dimensional dp magnets: The [MnIII(porphyrin)][TCNE] case study
Polyhedron, 2009, vol 28 (9), pp 2039-2043
The DFT rationalization of exchange and anisotropy in one-dimensional dp magnets: The [MnIII(porphyrin)][TCNE] case study
Polyhedron, 2009, vol 28 (9), pp 2039-2043