Structural Evolution and Photoluminescence Quenching Across the FASnI_3-xBr_x (x = 0 – 3) Perovskites
A. Balvanz, M. Safdari, M. Zacharias, D. Kim, E. Oriel, M. Kepenekian, C. Katan, C. D. Millakas, J. Even, V. Klepov, R. D. Schaller, L. X. Chen, R. Seshadri, M. G. Kanatzidis
J. Am. Chem. Soc. 2024, in press

A Crystalline 2D Fullerene-based Metal Halide Semiconductor for Efficient and Stable Perovskite Solar Cells
W. Shen, A. Azmy, A. Mishra, Z. Syrgiannis, G. Li, W. Zheng, G. Volonakis, M. Kepenekian, J. Even, L. Wojtas, C. Wang, L. Huang, W. Chen, S. Zhou, J. Zhou, G. Zeng, D. Pu, H. Guan, W. Ke, I. Spanopoulos
Adv. Energy Mater. 2024, in press

Chirality vs. Symmetry: Electron's Spin Selectivity in Non-Polar Chiral Lead-Bromide Perovskites
A. Abhervé, N. Mercier, A. Kumar, T. K. Das, J. Even, C. Katan, M. Kepenekian
Adv. Mater. 2023, 35, 2305784   Open Access

Bright Room-Temperature Circularly-Polarized Photoluminescence in Layered Chiral Hybrid Lead-Halide Perovskites
S. Liu, M. Kepenekian, S. Bodnar, S. Feldmann, M. W. Heindl, N. Fehn, J. Zerhoch, A. Shcherbakov, A. Pöthig, A. Kartouzian, I. D. Sharp, C. Katan, J. Even, F. Deschler
Sci. Adv. 2023, 9, eadh5083   Open Access

Chemical Behavior and Local Structure of the New Ruddlesden−Popper and Dion−Jacobson Alloyed Pb/Sn Bromide 2D Perovskites
P. Fu, M. A. Quintero, E. S. Vasileiadou, P. Raval, C. Welton, M. Kepenekian, G. Volonakis, J. Even, Y. Liu, C. Malliakas, Y. Yang , C. Laing , V. P. Dravid , G. N. M. Reddy, C. Li, E. H. Sargent, M. G. Kanatzidis
J. Am. Chem. Soc. 2023, 145, 15997   Open Access

Novel 3D Cubic Topology in Hybrid Lead Halides with a Symmetric Aromatic Triammonium Exhibiting Water Stability
E. S. Vasileiadou, I. Tajuddin, M. C. De Siena, V. V. Klepov, M. Kepenekian, G. Volonakis, J. Even, L. Wojtas, I. Spanopoulos, X. Zhou, A. K. Iyer, J. L. Fenton, W. R. Dichtel, M. G. Kanatzidis
Chem. Mater. 2023, 35, 5267   Open Access

Fine Structure of Excitons in Vacancy Ordered Halide Double Perovskites
B. Cucco, C. Katan, J. Even, M. Kepenekian, G. Volonakis
ACS Mater. Lett. 2023, 5, 52   Open Access
Front cover of issue 1 (January 2023)

Silver-Bismuth Halide Double Salts for Lead-free Photovoltaics: Insights From Symmetry-Based Modeling
B. Cucco, L. Pedesseau, C. Katan, J. Even, M. Kepenekian, G. Volonakis
Solar RRL 2022, 6, 2200718   Open Access
Front cover of issue 12 (December 2022).

Short Aromatic Diammonium Ions Modulate Distortions in 2D Lead Bromide Perovskites for Tunable White-light Emission
P. Fu, M. A. Quintero, C. Welton, X. Li, B. Cucco, M. C. De Siena, J. Even, G. Volonakis, M. Kepenekian, R. Liu, C. C. Laing, V. Klepov, Y. Liu, V. P. Dravid, G. N. M. Reddy, C. Li, M. G. Kanatzidis
Chem. Mater. 2022, 34, 9685   Open Access

Pb-free Halide Perovskites for Solar Cells, Light-Emitting Diodes and Photocatalysts
P. Jiang, D. Acharya, G. Volonakis, M. Zacharias, M. Kepenekian, L. Pedesseau, C. Katan, J. Even
APL Mater. 2022, 10, 060902   Open Access

Thick-Layer Lead Iodide Perovskites with Bifunctional Organic Spacers Allylammonium and Iodopropylammonium Exhibiting Trap-State Emission
E. S. Vasileiadou, X. Jiang, M. Kepenekian, J. Even, M. De Siena, D. Friedrich, I. Spanopoulos, Q. Tu, I. S. Tajuddin, E. A. Weiss, M. G. Kanatzidis
J. Am. Chem. Soc. 2022, 144, 6390   Open Access

Tolerance Factor for Stabilizing 3D Hybrid Halide Perovskitoids Using Linear Diammonium Cations
X. Li, M. Kepenekian, L. Li, H. Dong, C. C. Stoumpos, R. Seshradi, C. Katan, P. Guo, J. Even, M. G. Kanatzidis
J. Am. Chem. Soc. 2022, 144, 3902   Open Access

Band gap, effective masses, and energy level alignment of 2D and 3D halide perovskites and heterostructures using DFT-1/2
B. Traore, J. Even, L. Pedesseau, M. Kepenekian, C. Katan
Phys. Rev. Materials 2022, 6, 014604   Open Access

A 3D lead iodide hybrid based on a 2D perovskite subnetwork
M. Ben Haj Salah, J. Tessier, N. Mercier, M. Allain, A. Leblanc, X. Che, C. Katan, M. Kepenekian
Crystals 2021, 11, 1570   Open Access

From 0D to 1D, opportunities and caveats of hybrid iodobismuthates for optoelectronic applications
A. Skorokhod, N. Mercier, M. Allain, M. Manceau, C. Katan, M. Kepenekian
Inorg. Chem. 2021, 60, 17123   Open Access

Electronic Structure and Stability of Cs₂TiX₆ and Cs₂ZrX₆ (X = Br, I) Vacancy Ordered Double Perovskites
B. Cucco, G. Bouder, L. Pedesseau, C. Katan, J. Even, M. Kepenekian, G. Volonakis
Appl. Phys. Lett. 2021, 119, 181903   Open Access

Bismuth/Silver-based 2D Iodide Double and 1D Bi Perovskites: Interplay Between Structural and Electronic Dimensions
X. Li, B. Traore, M. Kepenekian, L. Li, C. C. Stoumpos, P. Guo, J. Even, C. Katan, M. G. Kanatzidis
Chem. Mater. 2021, 33, 6206   Open Access

Shedding Light on the Stability and Structure-Property Relationships of 2D Hybrid Lead Bromide Perovskites
E. S. Vasileiadou, I. Hadar, M. Kepenekian, J. Even, Q. Tu, C. Malliakas, D. Friedrich, I. Spanopoulos, J. M. Hoffman, V. P. Dravid, M. G. Kanatzidis
Chem. Mater. 2021, 33, 5085   Open Access

Interplay between electronic, magnetic and transport properties in metal organic-radical frameworks
N. Tymińska, M. Kepenekian
J. Phys. Chem. C 2021, 125, 11225   Open Access

Negative Thermal Quenching of Efficient Luminescence in FASnI₃ Perovskite Single Crystals and Thin Films
S. Kahmann, O. Nazarenko, S. Shao, O. Hordiichuk, M. Kepenekian, J. Even, G. R. Blake, M. V. Kovalenko, M. A. Loi
ACS Energy Lett. 2020, 5, 2512   Open Access

Water Stable 1D Hybrid Tin(II) Iodide thin films Emits Broad Light with 36% Photoluminescence Quantum Efficiency
I. Spanopoulos, I. Hadar, W. Ke, P. Guo, S. Sidhik, M. Kepenekian, J. Even, A. D. Mohite, R. D. Schaller, M. G. Kanatzidis
J. Am. Chem. Soc. 2020, 142, 9028   Open Access

Organic Cation Alloying on Intralayer A and Interlayer A’ sites 2D Hybrid Dion-Jacobson Lead Bromide Perovskites (A’)(A)Pb₂Br₇
L. Mao, P. Guo, M. Kepenekian, I. Spanopoulos, Y. He, C. Katan, J. Even, R. D. Shaller, R. Seshradi, C. C. Stoumpos, M. G. Kanatzidis
J. Am. Chem. Soc. 2020, 142, 8342   Open Access

Three-dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse
X. Li, Y. He, M. Kepenekian, P. Guo, W. Ke, J. Even, C. Katan, C. C. Stoumpos, R. D. Schaller, M. G. Kanatzidis
J. Am. Chem. Soc. 2020, 142, 6625   Open Access

Importance of vacancies and doping in hole transporting nickel oxide interface with halide perovskites
B. Traore, L. Pedesseau, J.-C. Blancon, S. Tretiak, A. D. Mohite, J. Even, C. Katan, M. Kepenekian
ACS Appl. Mater. Interfaces 2020, 12, 6633   Open Access

Electronic properties of Pb-I deficient lead halide perovskites
C. Zheng, O. Rubel, M. Kepenekian, X. Rocquefelte, C. Katan
J. Chem. Phys. 2019, 151, 234704   Open Access

Red-NIR luminescence of Mo₆ monolayered assembly directly anchored on Au(001)
M. Kepenekian, Y. Molard, K. Costuas, P. Lemoine, R. Gautier, S. Ababou-Girard, B. Fabre, P. Turban, S. Cordier
Mater. Horizons 2019, 6, 1828   Open Access
Front cover of issue 9 (November 2019).

Phase Transition Induced Carrier Mass Enhancement in 2D Ruddlesden-Popper Perovskites Reveald by High Magnetic Field Optical Spectroscopy
M. Baranowski, S. J. Zelewski, M. Kepenekian, B. Traore, J. M. Urban, A. Surrente, D. K. Maude, A. Kuc, E. P. Booker, S. D. Stranks, P. Plochocka
ACS Energy Lett. 2019, 4, 2386   Open Access

Two-dimensional Dion-Jacobson Hybrid Lead Halide Perovskites with Aromatic Diammonium Cation
X. Li, W. Ke, B. Traore, P. Guo, I. Hader, M. Kepenekian, J. Even, C. Katan, C. C. Stoumpos, R. D. Schaller, M. G. Kanatzidis
J. Am. Chem. Soc. 2019, 141, 12880   Open Access

From 2D to 1D Electronic Dimensionality in Halide Perovskites with Stepped and Flat Layers Using Propylammonium as a Spacer
J. Hoffman, X. Che, X. Li, I. Hadar, J.-C. Blancon, H. Yamaguchi, M Kepenekian, C. Katan, J. Even, C. C. Stoumpos, A. D. Mohite, M. G. Kanatzidis
J. Am. Chem. Soc. 2019, 141, 10661   Open Access

Enhanced Stability and Bandgap Tuning of α-[HC(NH₂)₂]PbI₃ Hybrid Perovskite by Large Cation Integration
A. Leblanc, N. Mercier, M. Allain, J. Dittmer, T. Pauporté, F. Boucher, V. Fernandez, M. Kepenekian, C. Katan
ACS Appl. Mater. Interfaces 2019, 11, 20743   Open Access

Charge trap formation and passivation in methylammonium lead tribromide
X. Che, B. Traore, C. Katan, H.-H. Fang, M. A. Loi, J. Even, M. Kepenekian
J. Phys. Chem. C 2019, 123, 13812   Open Access

Small Cyclic Diammonium Cation Templated (110)-oriented 2D Halide (X = I, Br, Cl) Perovskites with White-light Emission
X. Li, P. Guo, M. Kepenekian, I. Hadar, C. Katan, J. Even, C. C. Stoumpos, R. D. Schaller, M. G. Kanatzidis
Chem. Mater. 2019, 31, 3582   Open Access

Guanidinium and mixed Caesium-Guanidinium Tin(II) Bromides: Effects of Quantum Confinement and Out-of-Plane Octahedral Tilting
O. Nazarenko, M. R. Kotyrba, S. Yakunin, M. Wörle, B. M. Benin, G. Rainò, F. Krumeich, M. Kepenekian, J. Even, C. Katan, M. V. Kovalenko
Chem. Mater. 2019, 31, 2121   Open Access

Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke-Johnson potential
B. Traore, G. Bouder, W. Lafargue-dit-Hauret, X. Rocquefelte, C. Katan, F. Tran, M. Kepenekian
Phys. Rev. B 2019, 99, 035139   Open Access

Structural and thermodynamic limits of layer thickness in 2D halide perovskites
C. M. M. Soe, G. P. Nagabhushana, C. C. Stoumpos, R. Shivaramaiah, H. Tsai, W. Nie, J.-C. Blancon, F. Liu, F. Melkonyan, D. H. Caoa, A. Neukirch, B. Traore, L. Pedesseau, M. Kepenekian, C. Katan, J. Even, S. Tretiak, T. J. Marks, A. Navrotsky, A. D. Mohite, M. G. Kanatzidis
Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 58   Open Access

Structural Diversity in White-light Emitting Hybrid Lead Bromide Perovskites
L. Mao, P. Guo, M. Kepenekian, I. Hadar, C. Katan, J. Even, R. D. Schaller, C. C. Stoumpos, M. G. Kanatzidis
J. Am. Chem. Soc. 2018, 140, 13078   Open Access

Two-dimensional Halide Perovskites incorporating diammonium cations, (NH₃C_mH_2mNH₃)(CH₃NH₃)_n-1Pb_nI_3n+1 (m = 4-9 ; n = 1-4)
X. Li, J. Hoffman, W. Ke, M. Chen, H. Tsai, W. Nie, A. D. Mohite, M. Kepenekian, C. Katan, J. Even, M. R. Wasielewski, C. C. Stoumpos, M. G. Kanatzidis
J. Am. Chem. Soc. 2018, 140, 12226   Open Access

Concept of lattice mismatch and emergence of surface states in 2D hybrid perovskite quantum wells
M. Kepenekian, B. Traore, J.-C. Blancon, L. Pedesseau, H. Tsai, W. Nie, C. C. Stoumpos, M. G. Kanatzidis, J. Even, A. D. Mohite, S. Tretiak, C. Katan
Nano Lett. 2018, 18, 5603   Open Access

Scaling law for excitons in 2D perovskite quantum wells
J.-C. Blancon, A. V. Stier, H. Tsai, W. Nie, C. C. Stoumpos, B. Traore, L. Pedesseau, M. Kepenekian, F. Katsutani, G. T. Noe, J. Kono, S. Tretiak, S. A. Crooker, C. Katan, M. G. Kanatzidis, J. J. Crochet, J. Even, A. D. Mohite
Nature Commun. 2018, 9, 2254   Open Access

Composite nature of layered hybrid perovskites: Assessment on quantum and dielectric confinement and type-I band alignment
B. Traore, L. Pedesseau, L. Assam, X. Che, J.-C. Blancon, H. Tsai, W. Nie, C. C. Stoumpos, M. G. Kanatzidis, S. Tretiak, A. D. Mohite, J. Even, M. Kepenekian, C. Katan
ACS Nano 2018, 12, 3321   Open Access

Does the Rashba splitting in CH₃NH₃PbBr₃ arise from 2×2 surface reconstruction?
X. Che, B. Traore, C. Katan, M. Kepenekian, J. Even
Phys. Chem. Chem. Phys. 2018, 20, 9638   Open Access

Critical Role of Interface on the Performance and Photo-stability of Highly Crystalline Perovskite Films on Nickel Oxide
W. Nie, H. Tsai, J.-C. Blancon, F. Liu, C. C. Stoumpos, B. Traore, M. Kepenekian, C. Katan, S. Tretiak, J. J. Crochet, P. M. Ajayan, M. G. Kanatzidis, J. Even, A. D. Mohite
Adv. Mater. 2018, 30, 1703879   Open Access

Computational analysis of hybrid perovskite on silicon 2-T tandem solar cells based on a Si tunnel junction
A. Rolland, L. Pedesseau, M. Kepenekian, C. Katan, Y. Huang, S. Wang, C. Cornet, O. Durand, J. Even
Opt. Quant. Electron. 2018, 50, 21   Open Access

New Type of 2D Perovskites with Alternating Cations in the Interlayer Space, (C(NH₂)₃)(CH₃NH₃)_nPb_nI_3n+1: Structure, Properties, and Photovoltaic Performance
C. M. M. Soe, C. C. Stoumpos, M. Kepenekian, B. Traore, H. Tsai, W. Nie, B. Wang, C. Katan, R. Seshadri, A. D. Mohite, J. Even, T. J. Marks, M. G. Kanatzidis
J. Am. Chem. Soc. 2017, 139, 16297   Open Access

Enhanced Cooperativity in Supported Spin-Crossover Metal–Organic Frameworks
T. Groizard, N. Papior, B. Le Guennic, V. Robert, M. Kepenekian
J. Phys. Chem. Lett. 2017, 8, 3415   Open Access

Rashba and Dresselhaus Couplings in Halide Perovskites: Accomplishments and Opportunities for Spintronics and Spin-orbitronics
M. Kepenekian, J. Even
J. Phys. Chem. Lett. 2017, 8, 3362   Open Access
Front cover of issue 14 (July 20, 2017).

Extremely efficient internal exciton dissociation through edge-states in layered 2D perovskites for high-efficiency optoelectronic devices
J.-C. Blancon, H. Tsai, W. Nie, C. C. Stoumpos, L. Pedesseau, C. Katan, M. Kepenekian, K. Appavoo, M. Y. Sfeir, S. Tretiak, M. G. Kanatzidis, J. Even, J. J. Crochet, A. D. Mohite
Science 2017, 355, 1288   Open Access
See also the highlight by O. M. Bakr and O. F. Mohammed Science 2017, 355, 1260.

Band Engineering of Dangling-Bond Wires on the Si(100)H Surface
R. Robles, M. Kepenekian, C. Joachim, R. Rurali, N. Lorente
On-Surface Atomic Wires and Logic Gates
M. Kolmer & C. Joachim Eds., Springer
  Open Access

Decreasing the Electronic Confinement in Layered Perovskites through Intercalation
M. D. Smith, L. Pedesseau, M. Kepenekian, I. C. Smith, C. Katan, J. Even, H. I. Karunadasa
Chem. Sci. 2017, 8, 1960   Open Access

Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors
L. Pedesseau, D. Sapori, B. Traore, R. Robles, H.-H. Fang, M. A. Loi, H. Tsai, W. Nie, J.-C. Blancon, A. Neukirch, S. Tretiak, A. D. Mohite, C. Katan, J. Even, M. Kepenekian
ACS Nano 2016, 10, 9776 (Review)   Open Access

Electronic Properties of Metal Halide Perovskites
J. Even, L. Pedesseau, D. Sapori, A. Rolland, M. Kepenekian, C. Katan
Unconventional Thin Film Photovoltaics
E. Da Como, F. De Angelis, H. Snaith & A. Walker Eds., Royal Society of Chemistry

Dielectric properties of hybrid perovskites and drift-diffusion modeling of perovskite cells
L. Pedesseau, M. Kepenekian, D. Sapori, Y. Huang, A. Rolland, A. Beck, C. Cornet, O. Durand, S. Wang, C. Katan, J. Even
Proc. SPIE 2016, 9743, DOI: 10.1117/12.2214007 (Proceedings Article)
  Open Access

Thermal and Near-Infrared Light Induced Spin Crossover in a Mononuclear Iron(II) Complex with a Tetrathiafulvalene-Fused Dipyridophenazine Ligand
F. Pointillart, X. Liu, M. Kepenekian, B. Le Guennic, S. Golhen, V. Dorcet, T. Roisnel, O. Cador, Z. You, J. Hauser, S. Decurtins, L. Ouahab, S.-X. Liu
Dalton Trans. 2016, 45, 11267   Open Access

Theoretical studies of Rashba and Dresselhaus effects in hybrid organic-inorganic perovskites for optoelectronic applications
L. Pedesseau, M. Kepenekian, R. Robles, D. Sapori, C. Katan, J. Even
Proc. SPIE 2016, 9742, DOI:10.1117/12.2213618 (Proceedings Article)
  Open Access

Quantum confinement and dielectric profiles of colloidal nanoplatelets of halide inorganic and hybrid organic-inorganic perovskites
D. Sapori, M. Kepenekian, L. Pedesseau, C. Katan, J. Even
Nanoscale 2016, 8, 6369   Open Access

Rashba and Dresselhaus effects in hybrid organic-inorganic perovskites: from basics to devices
M. Kepenekian, R. Robles, C. Katan, D. Sapori, L. Pedesseau, J. Even
ACS Nano 2015, 12, 11557   Open Access
Article highlighted in In Nano, Volume 9, Issue 12. Article highlighted on the CNRS web site En direct des labos.

Evaluation of Leakage Current in 1-D Silicon Dangling-Bond Wire Due to Dopants
R. Robles, M. Kepenekian, N. Lorente
Nanopackaging: From Nanomaterials to the Atomic Scale
X. Baillin, C. Joachim & G. Poupon Eds., Springer

Solid-State Physics Perspective on Hybrid Perovskite Semiconductors
J. Even, L. Pedesseau, C. Katan, M. Kepenekian, J. S. Lauret, D. Sapori, E. Deleporte
J. Phys. Chem. C 2015, 119, 10161 (Feature Article)   Open Access
Front cover of issue 19 (May 14, 2015) of J. Phys. Chem. C

Interplay of spin-orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites
C. Katan, L. Pedesseau, M. Kepenekian, A. Rolland, J. Even
J. Mater. Chem. A 2015, 3, 9232   Open Access

Spin transport in dangling-bond wires on doped H-passivated Si(100)
M. Kepenekian, R. Robles, R. Rurali, N. Lorente
Nanotechnology 2014, 25, 465703   Open Access

Electronic surface states and dielectric self-energy profiles in colloidal nanoscale platelets of CdSe
J. Even, L. Pedesseau, M. Kepenekian
Phys. Chem. Chem. Phys. 2014, 16, 25182   Open Access

Difficulties in the ab-initio description of electron transport through spin filters
M. Kepenekian, J.-P. Gauyacq, N. Lorente
J. Phys.: Condens. Matter 2014, 26, 104203   Open Access
Article published in the Special Issue on Spintronics and Moltronics.

Leakage current in atomic-size surface interconnects
M. Kepenekian, R. Robles, C. Joachim, N. Lorente
Appl. Phys. Lett. 2013, 103, 161603   Open Access

Simulations of constant current STM images of open-shell systems
M. Kepenekian, R. Robles, R. Korytár, N. Lorente
Imaging and Manipulating Molecular Orbitals
L. Grill & C. Joachim Eds., Springer

Vibrational transition rule during a through-bond electron transfer process
S. Monturet, M. Kepenekian, R. Robles, N. Lorente, C. Joachim
Chem. Phys. Lett. 2013, 567, 1   Open Access
Article published as an Editor's Choice article.

Surface-state engineering for interconnects on H-passivated Si(100)
M. Kepenekian, R. Robles, C. Joachim, N. Lorente
Nano Lett. 2013, 13, 1192   Open Access

Elastic transport through dangling-bond silicon wires on H passivated Si(100)
M. Kepenekian, F. D. Novaes, R. Robles, H. Kawai, S. Monturet, C. Joachim, N. Lorente
J. Phys.: Condens. Matter 2013, 25, 025503   Open Access

First-principles simulations of electronic transport in dangling-bond wires
M. Kepenekian, R. Robles, N. Lorente
Architecture and Design of Molecule Logic Gates and Atom circuits
C. Joachim & N. Lorente Eds., Springer

Energetics and stability of dangling-bond silicon wires on H passivated Si(100)
R. Robles, M. Kepenekian, S. Monturet, C. Joachim, N. Lorente
J. Phys.: Condens. Matter 2012, 24, 445004

Crystal Structure, Spin Polarization, Solid-State Electrochemistry and High n-type Carrier Mobility of a Paramagnetic Semiconductor: Vanadyl Tetrakis(thiadiazole)porphyrazine
Y. Miyoshi, K. Takahashi, T. Fujimoto, H. Yoshikawa, M. M. Matsushita, Y. Ouchi, M. Kepenekian, V. Robert, M. P. Donzello, C. Ercolani, K. Awaga
Inorg. Chem. 2012, 51, 456

A bottom-up Valence Bond derivation of excitation energies in 1D-like delocalized systems
M. Kepenekian, V. Robert, C. Boilleau, J.-P. Malrieu
Phys. Chem. Chem. Phys. 2012, 14, 1381   Open Access

A new road towards redox bistability through the inspection of manganese porphyrins
M. Kepenekian, V. Vetere, B. Le Guennic, P. Maldivi, V. Robert
Chem. Eur. J. 2011, 17, 12045

Towards reliable DFT investigations of Mn-porphyrins through CASPT2/DFT comparison
M. Kepenekian, A. Calborean, V. Vetere, B. Le Guennic, V. Robert, P. Maldivi
J. Chem. Theory Comput. 2011, 7, 3532

Magnetic and conduction properties in 1D organic radical materials : an ab initio inspection for a challenging quest
M. Verot, J.-B. Rota, M. Kepenekian, B. Le Guennic, V. Robert
Phys. Chem. Chem. Phys. 2011, 13, 6657

Reliability and Storage Capacity: a Compromise Illustred in the Two-step Spin-Crossover System [Fe(bapbpy)(NCS)₂]
M. Kepenekian, J. Sánchez Costa, B. Le Guennic, P. Maldivi, S. Bonnet, J. Reedijk, P. Gamez, V. Robert
Inorg. Chem. 2010, 49, 11057

Suppression of the Peierls instability in 1D system: Semi-local approach to Little's conjecture
R. Grüber, M. Kepenekian, V. Robert
Chem. Phys. Lett. 2010, 486, 40

What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N₆ architectures?
M. Kepenekian, V. Robert, B. Le Guennic
J. Chem. Phys. 2009, 131, 114702

Primary Role of the Electrostatic Contributions in a Rational Growth of Hysteresis Loop in Spin-Crossover Fe(II) Complexes
M. Kepenekian, B. Le Guennic, V. Robert
J. Am. Chem. Soc. 2009, 131, 11498

From Hartree-Fock to Electron Correlation: Application to Magnetic Systems
V. Robert, M. Kepenekian, J.-B. Rota, M.-L. Bonnet, B. Le Guennic
Computational Methods in Catalysis and Materials Science
R. A. van Santen & P. Sautet Eds., Wiley-VCH

Ligands Bonded to Metal Ion or Through-Metal Interacting Ligands? Analysis of Unusual Bonds Formation in the (BDTA)₂[Co(mnt)₂] Material
M. Kepenekian, B. Le Guennic, K. Awaga, V. Robert
Phys. Chem. Chem. Phys. 2009, 11, 6066

Magnetic Bistability: from Microscopic to Macroscopic Understandings of Hysteretic Behavior using ab initio Calculations
M. Kepenekian, B. Le Guennic, V. Robert
Phys. Rev. B 2009, 79, 094428

Energetics of [Fe(NCH)₆]²⁺ via CASPT2 calculations: a spin-crossover perspective
M. Kepenekian, B. Le Guennic, C. de Graaf, V. Robert
J. Comput. Chem. 2009, 30, 2327