Ab initio and related

Hole transfer in open carbynes
C. Simserides*, A. Morphis, K. Lambropoulos
Materials 13 (2020) 3979 
doi: 10.3390/ma13183979
Special Issue: Electronic Structure, Carrier Transfer and Transport in Polymers and Biopolymers
https://www.mdpi.com/journal/materials/special_issues/electronic_carrier_polymer_materials

Hole Transfer in Cumulenic and Polyynic Carbynes

C. Simserides*, A. Morphis, K. Lambropoulos

The Journal of Physical Chemistry 124 (2020) 12834−12849

doi: 10.1021/acs.jpcc.0c03763

Lowest ionization and excitation energies of biologically important heterocyclic planar molecules,

A. Morphis, M. Mantela, M. Tassi, and C. Simserides,

Molecular Physics 114 (2016) 709-718

doi: 10.1080/00268976.2015.1113313

K. Lambropoulos, K. Kaklamanis, G. Georgiadis, M. Theodorakou, M. Chatzieleftheriou, M. Tassi, A. Morphis and C. Simserides,

THz oscillations in DNA monomers, dimers and trimers, PIERS (Progress in Electromagnetics Research Symposium) Proceedings, 6-9 July 2015, Prague, pp. 879-883

More of Maria's and collaborators work...

Μ. V. Sofianou, M. Tassi, V. Psycharis, N. Boukos, S. Thanos, T. Vaimakis, J. Yu and C. Trapalis, Solvothermal Synthesis and Photocatalytic Performance of Mn4+ -Doped Anatase Nanoplates with exposed {001} facets, Applied Catalysis B: Enviromental 160 (2015) 27-33 DOI: 10.1016/j.apcatb.2014.05.049

Iris Theophilou, M. Tassi and S. Thanos, Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme, J. Chem. Phys. 140 (2014) 164102 DOI: 10.1063/1.4871502

M. V. Sofianou, M. Tassi, N. Boukos, S. Thanos, T. Vaimakis, J. Yu and C. Trapalis, Solvothermal Synthesis and Photocatalytic Performance of Mg2+-Doped Anatase NanoCrystal with Exposed {001} Facets, Catalysis Today 230 (2014) 125-130 DOI: 10.1016/j.cattod.2013.11.022

M. Tassi, Iris Theophilou and S. Thanos, Double excitations from modified Hartree Fock subsequent minimization scheme, J. Chem. Phys. 138 (2013) 124107 DOI: 10.1063/1.4797466

M. Tassi, Iris Theophilou and S. Thanos, Hartree-Fock Calculation for excited states, Int. J. Quantum Chem. 113 (2013) 690-693 DOI: 10.1002/qua.24049

A. Varilci, D. Yegen, M. Tassi, D. Stamopoulos and C. Terzioglu, Effect of annealing temperature on some physical properties of MgB2by using the Hall probe ac-susceptibility method, Physica B 404 (2009) 4054-4059 DOI: 10.1016/j.physb.2009.07.159