Publications

2024

Phys. Rev. X Energy Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites
B. Cucco, J. Leveillee, V.-A. Ha, J. Even, M. Kepenekian, F. Giustino, G. Volonakis
Phys. Rev. X Energy 2024, 3, 023012

Adv. Mater. Interfaces Ligand driven control and F-doping of surface characteristics in FASnI3 lead-free perovskites: relation between molecular dipoles, surface dipoles, work function shifts and surface strain
P. Basera, B. Traore, P. Jiang, L. Pedesseau, M. Kepenekian, D. N. Dirin, J. Even, C. Katan
Adv. Mater. Interfaces 2024, in press

J. Am. Chem. Soc. Structural Evolution and Photoluminescence Quenching Across the FASnI3-xBrx (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, 146, 16128

Adv. Energy Mater. 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, 2470091

2023

Adv. Mater. 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

Sci. Adv. 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

J. Am. Chem. Soc. 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

Chem. Mater. 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

Question markFine 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)

2022

Solar RRLSilver-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).

Chem. Mater.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

APL Mater.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

J. Am. Chem. Soc.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

J. Am. Chem. Soc.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

Phys. Rev. MaterialsBand 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


2021

CrystalsA 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

Inorg. Chem.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

Appl. Phys. Lett.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

Chem. Mater.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

Chem. Mater.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

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


2020

ACS Energy Lett.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

J. Am. Chem. Soc.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

J. Am. Chem. Soc.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

J. Am. Chem. Soc.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

ACS Appl. Mater. InterfacesImportance 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


2019

J. Chem. Phys.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

Mater. HorizonsRed-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).

ACS Energy Lett.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

J. Am. Chem. Soc.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

J. Am. Chem. Soc.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

ACS Appl. Mater. InterfacesEnhanced 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

J. Phys. Chem. CCharge 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

Chem. Mater.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

Chem. Mater.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

Phys. Rev. BEfficient 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

Proc. Natl. Acad. Sci. U.S.A.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


2018

J. Am. Chem. Soc.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

J. Am. Chem. Soc.Two-dimensional Halide Perovskites incorporating diammonium cations, (NH3CmH2mNH3)(CH3NH3)n-1PbnI3n+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

Nano Lett.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

Nat. Commun.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

ACS NanoComposite 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

Phys. Chem. Chem. Phys.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

Adv. Mater.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

Opt. Quant. Electron.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


2017

J. Am. Chem. Soc.New Type of 2D Perovskites with Alternating Cations in the Interlayer Space, (C(NH2)3)(CH3NH3)nPbnI3n+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

J. Phys. Chem. Lett.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

J. Phys. Chem. Lett.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).

ScienceExtremely 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.

SpringerBand 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

Chem. Sci.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


2016

ACS NanoAdvances 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

RSCElectronic 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

SPIEDielectric 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

Dalton Trans.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

SPIETheoretical 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

NanoscaleQuantum 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


2015

ACS NanoRashba 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.

SpringerEvaluation 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

J. Phys. Chem. CSolid-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

J. Mater. Chem. AInterplay 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


2014

NanotechnologySpin 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

Phys. Chem. Chem. Phys.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

J. Phys.: Condens. MatterDifficulties 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.


2013

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

SpringerSimulations 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

Chem. Phys. Lett.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.

Nano Lett.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

J. Phys.: Condens. MatterElastic 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


2012

SpringerFirst-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

J. Phys.: Condens. MatterEnergetics 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

Inorg. Chem.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

Phys. Chem. Chem. Phys.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


2011

Chem. Eur. J.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

J. Chem. Theory Comput.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

Phys. Chem. Chem. Phys.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


2010

Inorg. Chem.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

Chem. Phys. Lett.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


2009

J. Chem. Phys.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

J. Am. Chem. Soc.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

WileyFrom 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

Phys. Chem. Chem. Phys.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

Phys. Rev. BMagnetic 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

J. Comput. Chem.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