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51

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr 3+ -doped LiYF 4

Ramanantoanina, Harry, Urland, Werner, Herden, Benjamin, Cimpoesu, Fanica, Daul, Claude

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.02 MB

english, 2015

52

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

Ramanantoanina, Harry, Sahnoun, Mohammed, Barbiero, Andrea, Ferbinteanu, Marilena, Cimpoesu, Fanica

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.57 MB

english, 2015

53

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 CsMgBr 3 :Eu 2+

Ramanantoanina, Harry, Cimpoesu, Fanica, Göttel, Christian, Sahnoun, Mohammed, Herden, Benjamin, Suta, Markus, Wickleder, Claudia, Urland, Werner, Daul, Claude

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 2.01 MB

english, 2015

54

Monte Carlo Simulations of the Magnetic Behavior, Ordering Temperature and Magnetocaloric Effects in 1D, 2D and 3D Ferrimagnetic Systems

Stanica, Nicolae, Cimpoesu, Fanica, Radu, Cosmin, Chihaia, Viorel, Suh, Soong-Hyuck

Journal:

Journal of Nanoscience and Nanotechnology

Year:

2015

Language:

english

File:

PDF, 719 KB

english, 2015

55

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

Zhao, Wen-Ping, Shi, Chao, Stroppa, Alessandro, Di Sante, Domenico, Cimpoesu, Fanica, Zhang, Wen

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 1.94 MB

english, 2016

56

Bonding and Magnetism in High Symmetry Nano-Sized Graphene Molecules: Linear Acenes C4m+2H2m+4 (m=2,…25); Zigzag Hexangulenes C6m2H6m (m=2,…10); Crenelated Hexangulenes C6(3m2−3m+1)H6(2m−1) (m=2,…6); Zigzag Triangulenes Cm**2+4m+1H6m (m=2,…15)

Philpott, Michael R., Cimpoesu, Fanica, Kawazoe, Yoshiyuki

Journal:

MATERIALS TRANSACTIONS

Year:

2008

Language:

english

File:

PDF, 371 KB

english, 2008

57

AIP Conference Proceedings [AIP ORGANIZED BY THE HELLENIC PHYSICAL SOCIETY WITH THE COOPERATION OF THE PHYSICS DEPARTMENTS OF GREEK UNIVERSITIES: 7th International Conference of the Balkan Physical Union - Alexandroupolis (Greece) (09–13 September 2009)] - Theoretical Calculations of Structure and Exchange Coupling of a Room-Temperature Molecular Magnet

Cimpoesu, Fanica, Frecuş, Bogdan, Oprea, Corneliu I., Gi^rţu, Minai A., Angelopoulos, Angelos, Fildisis, Takis

Year:

2010

File:

PDF, 421 KB

2010

58

Ferroelectric polarization of hydroxyapatite from density functional theory

Hu, Shunbo, Jia, Fanhao, Marinescu, Cornelia, Cimpoesu, Fanica, Qi, Yuting, Tao, Yongxue, Stroppa, Alessandro, Ren, Wei

Journal:

Year:

2017

Language:

english

File:

PDF, 605 KB

english, 2017

59

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

Ferbinteanu, Marilena, Stroppa, Alessandro, Scarrozza, Marco, Humelnicu, Ionel, Maftei, Dan, Frecus, Bogdan, Cimpoesu, Fanica

Journal:

Inorganic Chemistry

Year:

2017

Language:

english

File:

PDF, 1.54 MB

english, 2017

60

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

Cimpoesu, Fanica, Spataru, Tanta, Buta, Cristina Maria, Borrmann, Horst, Moga, Olivia Georgeta, Ferbinteanu, Marilena

Journal:

European Journal of Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 2.21 MB

english, 2018

61

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

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

Year:

2018

Language:

english

File:

PDF, 1.67 MB

english, 2018

62

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

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

Year:

2018

Language:

english

File:

PDF, 4.11 MB

english, 2018

63

Structural Chemistry || Bond! Chemical Bond: Electronic Structure Methods at Work

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

Year:

2018

Language:

english

File:

PDF, 2.86 MB

english, 2018

64

Structural Chemistry || Bonding in Rings and Clusters

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

Year:

2018

Language:

english

File:

PDF, 2.22 MB

english, 2018

65

Structural Chemistry || Atomic Structure and Quantum Mechanics

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

Year:

2018

Language:

english

File:

PDF, 1.71 MB

english, 2018

66

Structural Chemistry || The Modeling in Molecular Magnetism

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

Year:

2018

Language:

english

File:

PDF, 2.62 MB

english, 2018

67

Structural Chemistry || Coordination Bonding: Electronic Structure and Properties

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

Year:

2018

Language:

english

File:

PDF, 3.12 MB

english, 2018

68

Structural Chemistry || Density Functional Theory: From Conceptual Level Toward Practical Functionality

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

Year:

2018

Language:

english

File:

PDF, 1.28 MB

english, 2018

69

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

Oprea, Corneliu I., Panait, Petre, Lungu, Jeanina, Stamate, Daniela, Dumbravă, Anca, Cimpoesu, Fanica, Gîrţu, Mihai A.

Journal:

International Journal of Photoenergy

Year:

2013

Language:

english

File:

PDF, 6.55 MB

english, 2013

70

Properties Design: Prediction and Experimental Validation of the Luminescence Properties of a New Eu(II)-based Phosphor

García-Fuente, Amador, Baur, Florian, Cimpoesu, Fanica, Vega, Andrés, Jüstel, Thomas, Urland, Werner

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.57 MB

english, 2018

71

The Valence Bond account of Triangular Polyaromatic Hydrocarbons with Spin. Combining ab initio and Phenomenological Approaches

Toader, Ana Maria, Buta, Cristina Maria, Frecus, Bogdan, Mischie, Alice, Cimpoesu, Fanica

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 1.26 MB

2019

72

The Valence Bond account of Triangular Polyaromatic Hydrocarbons with Spin. Combining ab initio and Phenomenological Approaches

Toader, Ana Maria, Buta, Cristina Maria, Frecus, Bogdan, Mischie, Alice, Cimpoesu, Fanica

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 1.26 MB

english, 2019

73

Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals

Toader, Ana Maria, Buta, Maria Cristina, Maftei, Dan, Putz, Mihai V., Cimpoesu, Fanica

Journal:

International Journal of Molecular Sciences

Year:

2019

Language:

english

File:

PDF, 2.62 MB

english, 2019

74

Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals

Toader, Ana Maria, Buta, Maria Cristina, Maftei, Dan, Putz, Mihai V., Cimpoesu, Fanica

Journal:

International Journal of Molecular Sciences

Year:

2019

File:

PDF, 2.62 MB

2019