F. Cimpoesu

发表

New Keys for Old Keywords: Hybridization and Aromaticity, Graphs and Topology

M. Ferbinteanu, F. Cimpoesu, M. Putz, 2018 .

Bonding and Magnetism in High Symmetry Nano-Sized Graphene Molecules: Linear Acenes C4m+2H2m+4 (m=2,…25); Zigzag Hexangulenes C6m**2H6m (m=2,…10); Crenelated Hexangulenes C6(3m**2−3m+1)H6(2m−1) (m=2,…6); Zigzag Triangulenes Cm**2+4m+1H6m (m=2,…15)

Y. Kawazoe, F. Cimpoesu, M. R. Philpott, 2008 .

Search for microscopic evidence for molecular level negative thermal expansion in fullerenes

S. Ito, H. Takagi, J. Musfeldt, 2006, cond-mat/0602519.

Ferroelectric polarization of hydroxyapatite from density functional theory

Shunbo Hu, W. Ren, A. Stroppa, 2017 .

Vibronic instability of molecular configurations in the Hartree–Fock–Roothaan approximation

F. Cimpoesu, L. Chibotaru, 1997 .

The Modeling in Molecular Magnetism

M. Ferbinteanu, F. Cimpoesu, 2018 .

Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells

M. Ferbinteanu, F. Cimpoesu, M. Gîrțu, 2013, Materials.

Comparative computational IR, Raman and phosphorescence study of Ru- and Rh-based complexes

H. Ågren, M. Ferbinteanu, F. Cimpoesu, 2013 .

Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE]x

M. Ferbinteanu, F. Cimpoesu, M. Gîrțu, 2014, Theoretical Chemistry Accounts.

The Spin Coupling in the Polyaromatic Hydrocarbons and Carbon-Based Materials

M. Ferbinteanu, F. Cimpoesu, A. Toader, 2017 .

Magnetic anisotropy and molecular assembling in d complex cation–f complex anion type coordination compounds

M. Yamashita, M. Ferbinteanu, F. Cimpoesu, 2009 .

The association of dehydro-epiandrosterone and adenosine triphosphate acid: A DFT study of interactions between prototypic biologically active molecules

F. Cimpoesu, D. Lerner, I. Humelnicu, 2009 .

Ligand field density functional theory for the prediction of future domestic lighting.

F. Cimpoesu, C. Daul, W. Urland, 2014, Physical chemistry chemical physics : PCCP.

New Mixed Ligand Co(II) Complexes as Possible Electrolytes for Dye-Sensitezed Solar Cells - A Combined Experimental and Computational Approach

D. Stamate, F. Cimpoesu, M. Gîrțu, 2014 .

Bond! Chemical Bond: Electronic Structure Methods at Work

M. Ferbinteanu, F. Cimpoesu, M. Putz, 2018 .

The Spin Hamiltonian Effective Approach to the Vibronic Effects–Selected Cases

K. Hirao, F. Cimpoesu, N. Stănică, 2003 .

Noncovalent effects in the coordination and assembling of the[Fe(bpca)2][Er(NO3)3(H2O)4]NO3 system

M. Ferbinteanu, F. Cimpoesu, M. Gîrțu, 2010 .

Valence Bond Account of Triangular Polyaromatic Hydrocarbons with Spin: Combining Ab Initio and Phenomenological Approaches

F. Cimpoesu, Alice Mischie, A. Toader, 2019, The Journal of Physical Chemistry C.

Magnetic Anisotropy in Case Studies

M. Ferbinteanu, F. Cimpoesu, 2014 .

Structure and magnetism in Fe-Gd based dinuclear and chain systems. The interplay of weak exchange coupling and zero field splitting effects.

M. Ferbinteanu, F. Cimpoesu, M. Gîrțu, 2012, Inorganic chemistry.

Lightest member of the basic carboxylate structural pattern: [Al(3)(mu)-O)(mu(2)CCF(3))(6)(THF)(3)][(Me(3)Si)(3)CAl(O(2)CCF(3))(3)] x C(7)H(8).

M. Ferbinteanu, F. Cimpoesu, H. Roesky, 2002, Inorganic chemistry.

The Ab Initio Analytical Approach of Vibronic Quantities: Application to Inorganic Stereochemistry

K. Hirao, F. Cimpoesu, 2003 .

A comparative study of the pseudo Jahn–Teller instability of linear molecules Ag3 and I3 and their positive and negative ions

I. Bersuker, F. Cimpoesu, N. N. Gorinchoi, 2000 .

Properties Design: Prediction and Experimental Validation of the Luminescence Properties of a New EuII -Based Phosphor.

A. Vega, F. Cimpoesu, T. Jüstel, 2018, Chemistry.

Intra- and Inter-Molecular Spin Coupling in Phenalenyl Dimeric Systems.

F. Cimpoesu, I. Humelnicu, A. Toader, 2021, The journal of physical chemistry. A.

Spin Coupling and Magnetic Anisotropy in 1D Complexes with Manganese(III) Units and Carboxylate Bridges – Synthesis, Analysis, Calculations, and Models

H. Borrmann, M. Ferbinteanu, F. Cimpoesu, 2018 .

Search for microscopic evidence for molecular level negative thermal expansion in fullerenes

S. Ito, H. Takagi, J. Musfeldt, 2006, cond-mat/0602519.

Synthesis and Structure of a Monomeric Aluminum(I) Compound [{HC(CMeNAr)2 }Al] (Ar=2,6-iPr2 C6 H3 ): A Stable Aluminum Analogue of a Carbene.

F. Cimpoesu, H. Roesky, M. Noltemeyer, 2000, Angewandte Chemie.

The angular overlap model extended for two-open-shell f and d electrons.

F. Cimpoesu, C. Daul, W. Urland, 2014, Physical chemistry chemical physics : PCCP.

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.

A. Stroppa, M. Ferbinteanu, F. Cimpoesu, 2017, Inorganic chemistry.

Chiral crystallization of a heterodinuclear Ni-Ln series: comprehensive analysis of the magnetic properties.

M. Ferbinteanu, F. Cimpoesu, F. Dahan, 2012, Inorganic chemistry.

Synthesis, crystal structure and magnetic properties of the cyano-bridged heteropolynuclear complex [{(Cu(dien))2Co(CN)6}n][Cu(dien)(H2O)Co(CN)6]n·5nH2O

M. Ferbinteanu, F. Cimpoesu, S. Tanase, 1999 .

New Syntheses, Analytic Spin Hamiltonians, Structural and Computational Characterization for a Series of Tri-, Hexa- and Hepta-Nuclear Copper (II) Complexes with Prototypic Patterns

M. Ferbinteanu, F. Cimpoesu, A. Toader, 2021, Chemistry.

Molecular and Supramolecular Interactions in Systems with Nitroxide-Based Radicals

F. Cimpoesu, C. Oprea, A. Toader, 2019, International journal of molecular sciences.

A binuclear Fe(III)Dy(III) single molecule magnet. Quantum effects and models.

M. Yamashita, M. Ferbinteanu, F. Cimpoesu, 2006, Journal of the American Chemical Society.

Lone-Pair-Electron-Driven Ionic Displacements in a Ferroelectric Metal-Organic Hybrid.

A. Stroppa, F. Cimpoesu, Wen Zhang, 2016, Inorganic chemistry.

Mechanism of ferromagnetic coupling in copper(II)-gadolinium(III) complexes.

K. Hirao, M. Ferbinteanu, F. Cimpoesu, 2004, Journal of the American Chemical Society.

A Polyhedral Aluminum Compound with an Al4C4N4 Framework

F. Cimpoesu, H. Roesky, M. Noltemeyer, 2001 .

A Polyhedral Aluminum Compound with an Al(4)C(4)N(4) Framework This work was supported by the Deutsche Forschungsgemeinschaft, the Fonds der Chemischen Industrie, and the Göttinger Akademie der Wissenschaften.

F. Cimpoesu, H. Roesky, M. Noltemeyer, 2001, Angewandte Chemie.

The angular overlap model of ligand field theory for f elements: An intuitive approach building bridges between theory and experiment

F. Cimpoesu, M. Suta, W. Urland, 2021 .

Coordination Bonding: Electronic Structure and Properties

Fanica Cimpoesu, Marilena Ferbinteanu, M. Ferbinteanu, 2018 .

New insights in the bonding regime and ligand field in Wernerian complexes. A density functional study

D. Stamate, M. Ferbinteanu, F. Cimpoesu, 2013 .

Rationalization of the lanthanide-ion-driven magnetic properties in a series of 4f-5d cyano-bridged chains.

M. Ferbinteanu, F. Cimpoesu, S. Tanase, 2011, Inorganic chemistry.

Case Studies in the Challenge of Properties Design at Nanoscale: Bonding Mechanisms and causal Relationship

Fanica Cimpoesu, Marilena Ferbinteanu, Harry Ramanantoanina, 2017 .

Syntheses, structures, and surface aromaticity of the new carbaalane [(AlH)(6)(AlNMe(3))(2)(CCH(2)R)(6)] (R = Ph, CH(2)SiMe(3)) and a stepwise functionalization of the inner and outer sphere of the cluster.

M. Ferbinteanu, F. Cimpoesu, H. Roesky, 2002, Journal of the American Chemical Society.

Metal-Organic Frameworks with d–f Cyanide Bridges: Structural Diversity, Bonding Regime, and Magnetism

M. Ferbinteanu, F. Cimpoesu, S. Tanase, 2014 .

Bonding in Rings and Clusters

M. Ferbinteanu, F. Cimpoesu, M. Putz, 2018 .

The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene.

F. Cimpoesu, N. Dragoe, C. Daul, 2014, Physical chemistry chemical physics : PCCP.

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.

F. Cimpoesu, C. Daul, W. Urland, 2015, Physical chemistry chemical physics : PCCP.

On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenes

F. Cimpoesu, C. Daul, C. Oprea, 2015 .

Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f-d transitions by density functional theory.

M. Ferbinteanu, F. Cimpoesu, Harry Ramanantoanina, 2015, Physical chemistry chemical physics : PCCP.

Calculation of the 4f1 → 4f05d1 transitions in Ce3+-doped systems by Ligand Field Density Functional Theory

F. Cimpoesu, C. Daul, W. Urland, 2013 .

Ligand field density functional theory calculation of the 4f2→ 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.

F. Cimpoesu, C. Daul, W. Urland, 2013, Physical chemistry chemical physics : PCCP.

Computational study of the molecular complexes between cholesterol and two isomers of the pralidoxime (PAM)

F. Cimpoesu, D. Lerner, J. Weinberg, 2007 .

Wave Function Theories and Electronic Structure Methods: Quantum Chemistry, from Atoms to Molecules

Mihai V. Putz, Fanica Cimpoesu, Marilena Ferbinteanu, 2018 .

Broken symmetry DFT calculations of exchange coupling constants for manganese–porphyrin quasi-one-dimensional molecular magnets

M. Ferbinteanu, F. Cimpoesu, M. Gîrțu, 2012, Theoretical Chemistry Accounts.

Characterizing the E⊗e Jahn-Teller Potential Energy Surfaces by Differential Geometry Tools

F. Cimpoesu, A. Mihai, 2022, Symmetry.

Bonding and Magnetism in High Symmetry Nano-Sized Graphene Molecules : Linear Acenes C_ H_ (m=2,…25) ; Zigzag Hexangulenes C_ 2>H_ (m=2,…10) ; Crenelated Hexangulenes C_ 2-3m+1)>H_ (m=2,…6) ; Zigzag Triangulenes C_ 2+4m+1>H_ (m=2,…15)

Y. Kawazoe, F. Cimpoesu, M. R. Philpott, 2008 .

The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin

F. Cimpoesu, M. Putz, Alice Mischie, 2021, Molecules.

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

Fanica Cimpoesu, Alessandro Stroppa, A. Stroppa, 2016, Theoretical Chemistry Accounts.

Vibrational properties of noble gas endohedral fullerenes.

H. Takagi, F. Cimpoesu, N. Dragoe, 2011, Physical chemistry chemical physics : PCCP.

DFT study of structure–properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets

M. Ferbinteanu, F. Cimpoesu, M. Gîrțu, 2011 .

The DFT rationalization of exchange and anisotropy in one-dimensional d-p magnets: The [MnIII(porphyrin)][TCNE] case study

M. Ferbinteanu, F. Cimpoesu, M. Gîrțu, 2009 .

Disorder, exchange and magnetic anisotropy in the room-temperature molecular magnet V[TCNE]x – A theoretical study

F. Cimpoesu, M. Gîrțu, C. Oprea, 2014 .

On the thermal stability and non-isothermal decomposition kinetics of some coordination compounds of cobalt, nickel and copper with a β-dicarbonylic compound and 4-benzoylpyridine or 4,4'-dipyridyl as ligands

M. Badescu, M. Ferbinteanu, F. Cimpoesu, 1993 .

Density Functional Theory: From Conceptual Level Toward Practical Functionality

F. Cimpoesu, M. Putz, 2018 .

A ligand field theory-based methodology for the characterization of the Eu2+ [Xe]4f65d1 excited states in solid state compounds

F. Cimpoesu, C. Wickleder, C. Daul, 2015 .

Influence of surface chemistry on the electronic properties of graphene nanoflakes

H. Tsuboi, F. Cimpoesu, A. Chutia, 2010, 1005.5199.

The magnetic anisotropy and assembling of the lanthanide coordination units in [Fe(bpca)2][Er(NO3)3(H2O)4]NO3

M. Yamashita, M. Ferbinteanu, F. Cimpoesu, 2007 .

Thermal behaviour of complex cation-complex anion type coordination compoundsPart IV1

F. Cimpoesu, M. Andruh, E. Segal, 1991 .

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f(7)-4f(6)5d(1) Luminescence of CsMgBr3:Eu(2+).

F. Cimpoesu, C. Wickleder, C. Daul, 2015, Inorganic chemistry.

DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster

D. Stamate, F. Cimpoesu, M. Gîrțu, 2013 .

Geometry, bonding and magnetism in planar triangulene graphene molecules with D3h symmetry: Zigzag Cm∗∗2+4m+1H3m+3Cm∗∗2+4m+1H3m+3 (m = 2, …, 15)

Y. Kawazoe, F. Cimpoesu, M. R. Philpott, 2008 .

New synthetic and structural aspects in the chemistry of alkylaluminum fluorides. The mutual influence of hard and soft ligands and the hybridization as rigorous structural criterion.

R. Herbst‐Irmer, M. Ferbinteanu, F. Cimpoesu, 2001, Inorganic chemistry.

Hydrolysis of (η5-C5Me5)MMe4 (M = Mo, W) and the Formation of Organometallic Oxides with μ3-CH Methylidyne and μ-CH2 Methylidene Groups: Model Compounds for Catalysis on Metal Oxide Surfaces†

F. Cimpoesu, H. Roesky, J. Prust, 2000 .

Synthesis and Structure of a Monomeric Aluminum(I) Compound [{HC(CMeNAr)2 }Al] (Ar=2,6-iPr2 C6 H3 ): A Stable Aluminum Analogue of a Carbene.

F. Cimpoesu, H. Roesky, M. Noltemeyer, 2000, Angewandte Chemie.

Atomic Structure and Quantum Mechanics

M. Ferbinteanu, F. Cimpoesu, M. Putz, 2018 .

Vibrational properties of noble gas endohedral fullerenes.

H. Takagi, F. Cimpoesu, N. Dragoe, 2011, Physical chemistry chemical physics : PCCP.

Monte Carlo simulation of magnetic ordering in the Gd3Fe5O12 Ising ferrite with garnet structure

F. Cimpoesu, S. Suh, N. Stănică, 2008 .

Theoretical study of DHEA: comparative HF and DFT calculations of the electronic properties of a complex between DHEA and serotonin

F. Cimpoesu, D. Lerner, J. Weinberg, 2006, Journal of molecular modeling.

Assessing the lanthanide pseudopotential datasets in terms of Slater-Condon spectral parameters

A. Stroppa, F. Cimpoesu, Ana Maria Toader, 2024, Computational Materials Science.

Harmonic Oscillator Model of Aromaticity (HOMA) in conjugated radicals and cations

F. Cimpoesu, Alice Mischie, Ana Maria Toader, 2023, Computational and Theoretical Chemistry.