Title: New multifunctional nanostructured materials and devices
Acronym: POLYNANO
Program: Development Proposals for Research Organizations – ΚΡΗΠΙΣ
Funding Organization: General Secretariat for Research and Technology (GSRT)
Role: Participating Member
Implementation Period: 01.06.2013 – 31.12.2015

2021

(179) Skarmoutsos, I.; Petsalakis, I. D.; Samios, J. The Polar Cosolvent Effect on Caffeine Solvation in Supercritical CO2-Ethanol Mixtures: A Molecular Modeling Approach. Ind. Eng. Chem. Res. 2021, 60 (31), 11834–11847.
https://doi.org/10.1021/acs.iecr.1c00956

(178) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Rahman, F.-U.; Yu, Y.; Rebek  Jr., J. The Role of Electric Field, Peripheral Chains, and Magnetic Effects on Significant H-1 Upfield Shifts of the Encapsulated Molecules in Chalcogen-Bonded Capsules. Phys. Chem. Chem. Phys. 2021, 23 (35), 19647–19658.
https://doi.org/10.1039/d1cp02277f

2020

(177) Gkini, K.; Verykios, A.; Balis, N.; Kaltzoglou, A.; Papadakis, M.; Adamis, K. S.; Armadorou, K.-K.; Soultati, A.; Drivas, C.; Gardelis, S.; Petsalakis, I. D.; Palilis, L. C.; Fakharuddin, A.; Haider, M. I.; Bao, X.; Kennou, S.; Argitis, P.; Schmidt-Mende, L.; Coutsolelos, A. G.; Falaras, P.; Vasilopoulou, M. Enhanced Organic and Perovskite Solar Cell Performance through Modification of the Electron-Selective Contact with a Bodipy-Porphyrin Dyad. ACS Appl. Mater. Interfaces 2020, 12 (1), 1120–1131.
https://doi.org/10.1021/acsami.9b17580

(176) Rahman, F.-U.; Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Ballester, P.; Rebek  Jr., J.; Yu, Y. Chalcogen Bonding and Hydrophobic Effects Force Molecules into Small Spaces. J. Am. Chem. Soc. 2020, 142 (12), 5876–5883.
https://doi.org/10.1021/jacs.0c01290

(175) Rahman, F.-U.; Yang, J.-M.; Wan, Y.-H.; Hui-Bin, Z.; Petsalakis, I. D.; Theodorakopoulos, G.; Rebek  Jr., J.; Yu, Y. Binding Selectivity and Separation Ofp-Functionalized Toluenes with a Metallo-Cavitand in Water. Chem. Commun. 2020, 56 (51), 6945–6948.
https://doi.org/10.1039/d0cc02778b

(174) Soultati, A.; Verykios, A.; Panagiotakis, S.; Armadorou, K.-K.; Haider, M. I.; Kaltzoglou, A.; Drivas, C.; Fakharuddin, A.; Bao, X.; Yang, C.; Yusoff, A. R. bin M.; Evangelou, E. K.; Petsalakis, I.; Kennou, S.; Falaras, P.; Yannakopoulou, K.; Pistolis, G.; Argitis, P.; Vasilopoulou, M. Suppressing the Photocatalytic Activity of Zinc Oxide Electron-Transport Layer in Nonfullerene Organic Solar Cells with a Pyrene-Bodipy Interlayer. ACS Appl. Mater. Interfaces 2020, 12 (19), 21961–21973.
https://doi.org/10.1021/acsami.0c03147

(173) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. The Solvent Effect on a Styryl-Bodipy Derivative Functioning as an AND Molecular Logic Gate. Int. J. Quantum Chem. 2020, 120 (11). https://doi.org/10.1002/qua.26181

(172) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Rahman, F.-U.; Ballester, P.; Rebek  Jr., J.; Yu, Y. Aromaticity and Chemical Bonding of Chalcogen-Bonded Capsules Featuring Enhanced Magnetic Anisotropy. CHEMPHYSCHEM 2020, 21 (19), 2187–2195. https://doi.org/10.1002/cphc.202000654

2019

(171) Petsalakis, I. D.; Tzeli, D.; Theodorakopoulos, G.; Rebek  Jr., J. Theoretical Investigation on the Binding of Alkyl Halides and Cyclohexyl Halides in Water-Soluble Cavitands. Chem. Phys. Lett. 2019, 728, 174–180.
https://doi.org/10.1016/j.cplett.2019.05.007

(170) Rahman, F.-U.; Li, Y.; Petsalakis, I. D.; Theodorakopoulos, G.; Rebek  Jr., J.; Yu, Y. Recognition with Metallo Cavitands. Proc. Natl. Acad. Sci. U. S. A. 2019, 116 (36), 17648–17653.
https://doi.org/10.1073/pnas.1909154116

(169) Tzeli, D.; Petsalakis, I. D. Physical Insights into Molecular Sensors, Molecular Logic Gates, and Photosensitizers in Photodynamic Therapy. J. Chem. 2019, 2019. https://doi.org/10.1155/2019/6793490

(168) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Study of the Photophysical Processes of a Styryl-Bodipy Derivative Eliciting an AND Molecular Logic Gate Response. Int. J. Quantum Chem. 2019, 119 (16).
https://doi.org/10.1002/qua.25958

2018

(167) Fakis, M.; Beckwith, J. S.; Seintis, K.; Martinou, E.; Nancoz, C.; Karakostas, N.; Petsalakis, I.; Pistolis, G.; Vauthey, E. Energy Transfer and Charge Separation Dynamics in Photoexcited Pyrene-Bodipy Molecular Dyads. Phys. Chem. Chem. Phys. 2018, 20 (2), 837–849.
https://doi.org/10.1039/c7cp06914f

(166) Lathiotakis, N. N.; Kerkines, I. S. K.; Theodorakopoulos, G.; Petsalakis, I. D. Theoretical Study on Perylene Derivatives as Fluorescent Sensors for Amines. Chem. Phys. Lett. 2018, 691, 388–393.
https://doi.org/10.1016/j.cplett.2017.11.046

(165) Tountas, M.; Verykios, A.; Polydorou, E.; Kaltzoglou, A.; Soultati, A.; Balis, N.; Angaridis, P. A.; Papadakis, M.; Nikolaou, V.; Auras, F.; Palilis, L. C.; Tsikritzis, D.; Evangelou, E. K.; Gardelis, S.; Koutsoureli, M.; Papaioannou, G.; Petsalakis, I. D.; Kennou, S.; Davazoglou, D.; Argitis, P.; Falaras, P.; Coutsolelos, A. G.; Vasilopoulou, M. Engineering of Porphyrin Molecules for Use as Effective Cathode Interfacial Modifiers in Organic Solar Cells of Enhanced Efficiency and Stability. ACS Appl. Mater. Interfaces 2018, 10 (24), 20728–20739.
https://doi.org/10.1021/acsami.8b03061

(164) Tzeli, D.; Kozielewicz, P.; Zloh, M.; Antonow, D.; Tsoungas, P. G.; Petsalakis, I. D. Naphthalene Peri Annelated N,N- and N,O-Heterocycles: The Effect of Heteroatom-Guided Peri-Fusion on Their Structure and Reactivity Profiles-A Theoretical Endoscopy. CHEMISTRYSELECT 2018, 3 (33), 9743–9752.
https://doi.org/10.1002/slct.201801627

(163) Verykios, A.; Papadakis, M.; Soultati, A.; Skoulikidou, M.-C.; Papaioannou, G.; Gardelis, S.; Petsalakis, I. D.; Theodorakopoulos, G.; Petropoulos, V.; Palilis, L. C.; Fakis, M.; Vainos, N. A.; Alexandropoulos, D.; Davazoglou, D.; Pistolis, G.; Argitis, P.; Coutsolelos, A. G.; Vasilopoulou, M. Functionalized Zinc Porphyrins with Various Peripheral Groups for Interfacial Electron Injection Barrier Control in Organic Light Emitting Diodes. ACS OMEGA 2018, 3 (8), 10008–10018.
https://doi.org/10.1021/acsomega.8b01503

(162) Wu, N.-W.; Petsalakis, I. D.; Theodorakopoulos, G.; Yu, Y.; Rebek  Jr., J. Cavitands as Containers for Alpha,Omega-Dienes and Chaperones for Olefin Metathesis. Angew. CHEMIE-INTERNATIONAL Ed. 2018, 57 (46), 15091–15095.
https://doi.org/10.1002/anie.201808265

(161) Yu, Y.; Zhang, K.; Petsalakis, I. D.; Theodorakopoulos, G.; Rebek  Jr., J. Asymmetric Binding of Symmetric Guests in a Water-Soluble Cavitand. Supramol. Chem. 2018, 30 (5–6), 473–478.
https://doi.org/10.1080/10610278.2017.1422868

 

2017

(160) Ghosh, K.; Tarafdar, D.; Petsalakis, I. D.; Theodorakopoulos, G. A Pyridinium-Urea-Coupled Polyether Receptor for the Selective Sensing of Lysine and Cell Imaging. European J. Org. Chem. 2017, 2017 (2), 355–362.
https://doi.org/10.1002/ejoc.201601203

(159) Lathiotakis, N. N.; Theodorakopoulos, G.; Petsalakis, I. D. Electron Transfer through Organic Molecular Wires: A Theoretical Study. Chem. Phys. Lett. 2017, 667.
https://doi.org/10.1016/j.cplett.2016.11.044

(158) Martin-Gomis, L.; Karousis, N.; Fernandez-Lazaro, F.; Petsalakis, I. D.; Ohkubo, K.; Fukuzumi, S.; Tagmatarchis, N.; Sastre-Santos, A. Exfoliation and Supramolecular Functionalization of Graphene with an Electron Donor Perylenediimide Derivative. Photochem. Photobiol. Sci. 2017, 16 (4), 596–605.
https://doi.org/10.1039/c6pp00351f

(157) Tzeli, D.; Mercouris, T.; Theodorakopoulos, G.; Petsalakis, I. D. Time-Evolution Study of Photoinduced Charge-Transfer in Tertiary Amine-Fluorophore Systems. Comput. Theor. Chem. 2017, 1115, 197–207.
https://doi.org/10.1016/j.comptc.2017.06.019

(156) Tzeli, D.; Tsoungas, P. G.; Petsalakis, I. D.; Kozielewicz, P. Intramolecular Single H Bonding vs Bifurcation in Tuning the Conformation of 2,2’-Dihydroxybenzophenone and Its Derivatives: A DFT Insight. Struct. Chem. 2017, 28 (4), 925–943.
https://doi.org/10.1007/s11224-016-0895-6

2016

(155) Kerkines, I. S. K.; Lathiotakis, N. N.; Theodorakopoulos, G.; Petsalakis, I. D. Tailoring the Spacer Type and Length in Push-Pull Chromophores. Insights from a Systematic Theoretical Study. Chem. Phys. Lett. 2016, 653.
https://doi.org/10.1016/j.cplett.2016.04.072

(154) Tzeli, D.; Kozielewicz, P.; Zervou, M.; Potamitis, C.; Kokkotou, K.; Rak, B.; Petrou, A.; Tsolaki, E.; Gavalas, A.; Geronikaki, A.; Petsalakis, I. D.; Tsoungas, P. G. 2, 2 ’-Dihydroxybenzophenones and Derivatives. Efficient Synthesis and Structure Endoscopy by DFT and NMR. Credentials as Potent Antiinflammatory Agents. CHEMISTRYSELECT 2016, 1 (10), 2426–2438.
https://doi.org/10.1002/slct.201600396

(153) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Molecular Logic Gates Based on Benzo-18-Crown-6 Ether of Styrylquinoline: A Theoretical Study. Phys. Chem. Chem. Phys. 2016, 18 (47), 32132–32145.
https://doi.org/10.1039/c6cp06899e

2015

(152) Gavette, J. V; Petsalakis, I. D.; Theodorakopoulos, G.; Zhang, K.-D.; Yu, Y.; Rebek  Jr., J. The Effects of Hexafluoroisopropanol on Guest Binding by Water-Soluble Capsule and Cavitand Hosts. Chem. Commun. 2015, 51 (99), 17604–17606.
https://doi.org/10.1039/c5cc06405h

(151) Petsalakis, I. D.; Theodorakopoulos, G.; Buchman, O.; Baer, R. Applicability of Mulliken’s Formula for Photoinduced and Intramolecular Charge-Transfer Energies. Chem. Phys. Lett. 2015, 625, 98–103.
https://doi.org/10.1016/j.cplett.2015.02.040

(150) Petsalakis, I. D.; Theodorakopoulos, G.; Whitten, J. Electronic Structure and Spectra of (Cu2O)(n)-H2O Complexes. Phys. Chem. Chem. Phys. 2015, 17 (1), 428–433.
https://doi.org/10.1039/c4cp04303k

(149) Stergiou, A.; Gobeze, H. B.; Petsalakis, I. D.; Zhao, S.; Shinohara, H.; D’Souza, F.; Tagmatarchis, N. Oligothiophene/Graphene Supramolecular Ensembles Managing Light Induced Processes: Preparation, Characterization, and Femtosecond Transient Absorption Studies Leading to Charge-Separation. Nanoscale 2015, 7 (38), 15840–15851.
https://doi.org/10.1039/c5nr04875c

(148) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Rebek  Jr., J. Encapsulation of Monomers, Homodimers and Heterodimers of Amides and Carboxylic Acids in Three Non-Covalent Assemblies. Struct. Chem. 2015, 26 (5–6), 1585–1601.
https://doi.org/10.1007/s11224-015-0682-9

(147) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Rebek  Jr., J. Reversible Encapsulation in a Covalent Capsule. Chem. Phys. Lett. 2015, 633, 99–104.
https://doi.org/10.1016/j.cplett.2015.05.018

(146) Tzeli, D.; Tsoungas, P. G.; Petsalakis, I. D.; Kozielewicz, P.; Zloh, M. Intramolecular Cyclization of Beta-Nitroso-o-Quinone Methides. A Theoretical Endoscopy of a Potentially Useful Innate “reclusive” Reaction. Tetrahedron 2015, 71 (2), 359–369.
https://doi.org/10.1016/j.tet.2014.11.020

2014

(145) Ghosh, K.; Kar, D.; Panja, A.; Petsalakis, I. D.; Theodorakopoulos, G. Benzimidazolium-Based New Simple Ratiometric Fluorescent Sensor for Selective Detection of Dihydrogenphosphate. Supramol. Chem. 2014, 26 (10–12), 856–863.
https://doi.org/10.1080/10610278.2014.884716

(144) Karakostas, N.; Mavridis, I. M.; Seintis, K.; Fakis, M.; Koini, E. N.; Petsalakis, I. D.; Pistolis, G. Highly Efficient and Unidirectional Energy Transfer within a Tightly Self-Assembled Host-Guest Multichromophoric Array. Chem. Commun. 2014, 50 (11), 1362–1365.
https://doi.org/10.1039/c3cc48076c

(143) Kozielewicz, P.; Tsoungas, P. G.; Tzeli, D.; Petsalakis, I. D.; Zloh, M. Beta-Nitroso-o-Quinone Methides: Potent Intermediates in Organic Chemistry and Biology. The Impact of the NO Group on Their Structure and Reactivity Profile: A Theoretical Insight. Struct. Chem. 2014, 25 (6), 1711–1723.
https://doi.org/10.1007/s11224-014-0454-y

(142) Papas, B. N.; Petsalakis, I. D.; Theodorakopoulos, G.; Whitten, J. L. CI and DFT Studies of the Adsorption of the Nerve Agent Sarin on Surfaces. J. Phys. Chem. C 2014, 118 (40), 23042–23048.
https://doi.org/10.1021/jp505258k

(141) Petsalakis, I. D.; Theodorakopoulos, G.; Lathiotakis, N. N.; Georgiadou, D. G.; Vasilopoulou, M.; Argitis, P. Theoretical Study on the Electronic Structure of Triphenyl Sulfonium Salts: Electronic Excitation and Electron Transfer Processes. Chem. Phys. Lett. 2014, 601, 63–68.
https://doi.org/10.1016/j.cplett.2014.03.086

(140) Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Study on a Corrole-Azafullerene Dyad: Electronic Structure, Spectra and Photoinduced Electron Transfer. Chem. Phys. Lett. 2014, 610, 50–55.
https://doi.org/10.1016/j.cplett.2014.07.019

(139) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Ajami, D.; Rebek  Jr., J. The Role of the Host-Guest Interactions in the Relative Stability of Compressed Encapsulated Homodimers and Heterodimers of Amides and Carboxylic Acids. Theor. Chem. Acc. 2014, 133 (7).
https://doi.org/10.1007/s00214-014-1503-8

2013

(138) Ajami, D.; Theodorakopoulos, G.; Petsalakis, I. D.; Rebek  Jr., J. Social Isomers of Picolines in a Small Space. Chem. Eur. J. 2013, 19 (50), 17092–17096. https://doi.org/10.1002/chem.201303117.

(137) Georgiadou, D. G.; Vasilopoulou, M.; Palilis, L. C.; Petsalakis, I. D.; Theodorakopoulos, G.; Constantoudis, V.; Kennou, S.; Karantonis, A.; Dimotikali, D.; Argitis, P. All-Organic Sulfonium Salts Acting as Efficient Solution Processed Electron Injection Layer for PLEDs. ACS Appl. Mater. Interfaces 2013, 5 (23), 12346–12354.
https://doi.org/10.1021/am402991b

(136) Ghosh, K.; Ali, S. S.; Sarkar, A. R.; Samadder, A.; Khuda-Bukhsh, A. R.; Petsalakis, I. D.; Theodorakopoulos, G. Pyridinium-Based Tripodal Chemosensor in Visual Sensing of AMP in Water by Indicator Displacement Assay (IDA). Org. Biomol. Chem. 2013, 11 (34), 5666–5672.
https://doi.org/10.1039/c3ob40833g

(135) Petsalakis, I. D.; Theodorakopoulos, G. Boronic Acid Sensors for Saccharides: A Theoretical Study. Chem. Phys. Lett. 2013, 586, 111–115.
https://doi.org/10.1016/j.cplett.2013.09.025

(134) Sarwar, M. G.; Ajami, D.; Theodorakopoulos, G.; Petsalakis, I. D.; Rebek  Jr., J. Amplified Halogen Bonding in a Small Space. J. Am. Chem. Soc. 2013, 135 (37), 13672–13675.
https://doi.org/10.1021/ja407815t

(133) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Study on the Electronic Structure, Formation and Absorption Spectra of Lithium, Sodium and Potassium Complexes of N-Confused Tetraphenylporphyrin. Comput. Theor. Chem. 2013, 1020, 38–50.
https://doi.org/10.1016/j.comptc.2013.07.014

(132) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Compression in Encapsulated Carboxylic Acid Homodimers. Chem. Phys. Lett. 2013, 573, 48–55.
https://doi.org/10.1016/j.cplett.2013.04.043

(131) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Ajami, D.; Rebek  Jr., J. Theoretical Study of Free and Encapsulated Carboxylic Acid and Amide Dimers. Int. J. Quantum Chem. 2013, 113 (5), 734–739.
https://doi.org/10.1002/qua.24062

 

2012

(130) Petsalakis, I. D.; Theodorakopoulos, G. Molecular Orbital Assistance in the Design of Intramolecular and Photoinduced Electron Transfer Systems. Chem. Phys. Lett. 2012, 525–26, 105–109.
https://doi.org/10.1016/j.cplett.2012.01.002

(129) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. A Theoretical Study of Complexes of Crown Ethers with Substituted Ammonium Cations. ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS. 2012, pp 599–610.
https://doi.org/10.1007/978-94-007-2076-3_31

(128) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Ajami, D.; Jiang, W.; Rebek  Jr., J. Encapsulated Hydrogen-Bonded Dimers of Amide and Carboxylic Acid. Chem. Phys. Lett. 2012, 548, 55–59.
https://doi.org/10.1016/j.cplett.2012.08.024

(127) Tzeli, D.; Theodorakopoulos, G.; Petsalakis, I. D.; Ajami, D.; Rebek  Jr., J. Conformations and Fluorescence of Encapsulated Stilbene. J. Am. Chem. Soc. 2012, 134 (9), 4346–4354.
https://doi.org/10.1021/ja211164b

2011

(126) Ghost, K.; Adhikari, S.; Froehlich, R.; Petsalakis, I. D.; Theodorakopoulos, G. Experimental and Theoretical Anion Binding Studies on Coumarin Linked Thiourea and Urea Molecules. J. Mol. Struct. 2011, 1004 (1–3), 193–203.
https://doi.org/10.1016/j.molstruc.2011.08.004

(125) Kerkines, I. S. K.; Petsalakis, I. D.; Argitis, P.; Theodorakopoulos, G. Fluorescence Properties of Organic Dyes: Quantum Chemical Studies on the Green/Blue Neutral and Protonated DMA-DPH Emitters in Polymer Matrices. Phys. Chem. Chem. Phys. 2011, 13 (48), 21273–21281.
https://doi.org/10.1039/c1cp22499a

(124) Kerkines, I. S. K.; Petsalakis, I. D.; Theodorakopoulos, G.; Rebek  Jr., J. Excited-State Intramolecular Proton Transfer in Hydroxyoxime-Based Chemical Sensors. J. Phys. Chem. A 2011, 115 (5), 834–840.
https://doi.org/10.1021/jp1088433

(123) Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Calculations on the Potential Energy Curves of Electronic States of CF: Rydberg States of CF above the Lowest Ionization Limit. Chem. Phys. Lett. 2011, 508 (1–3), 17–21.
https://doi.org/10.1016/j.cplett.2011.04.014

(122) Petsalakis, I. D.; Tzeli, D.; Kerkines, I. S. K.; Theodorakopoulos, G. Theoretical Study on the Electronic Structure and the Absorption Spectra of Complexes of C-60 and C59N with Pi-Extended Derivatives of Tetrathiafulvalene. Comput. Theor. Chem. 2011, 965 (1), 168–175.
https://doi.org/10.1016/j.comptc.2011.01.041

(121) Thanopulos, I.; Petsalakis, I. D.; Theodorakopoulos, G. Photoinduced Charge Transfer in Heterofullerene-Donor Hybrids: A Theoretical Study. Chem. Phys. Lett. 2011, 506 (4–6), 248–254.
https://doi.org/10.1016/j.cplett.2011.03.028

(120) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Computational Insight into the Electronic Structure and Absorption Spectra of Lithium Complexes of N-Confused Tetraphenylporphyrin. J. Phys. Chem. A 2011, 115 (42), 11749–11760.
https://doi.org/10.1021/jp204298q

(119) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Investigation of the Complexation of Crown Ethers and Crown Ethers of Fulleropyrrolidine with (CH3)(x)NH4-X+, X=0-4. Phys. Chem. Chem. Phys. 2011, 13 (3), 954–965.
https://doi.org/10.1039/c0cp00180e

(118) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Electronic Structure and Absorption Spectra of Supramolecular Complexes of a Fullerene Crown Ether with a Pi-Extended TTF Derivative. Phys. Chem. Chem. Phys. 2011, 13 (25), 11965–11975.
https://doi.org/10.1039/c0cp02665d

(117) Tzeli, D.; Theodorakopoulos, G.; Petsalakis, I. D.; Ajami, D.; Rebek, J. Theoretical Study of Hydrogen Bonding in Homodimers and Heterodimers of Amide, Boronic Acid, and Carboxylic Acid, Free and in Encapsulation Complexes. J. Am. Chem. Soc. 2011, 133 (42), 16977–16985.
https://doi.org/10.1021/ja206555d

2010

(116) Ghosh, K.; Sen, T.; Froehlich, R.; Petsalakis, I. D.; Theodorakopoulos, G. Trans-Pyridyl and Naphthyridyl Cinnamides as Alternatives for Urea in Complexation of Carboxylic Acid and Formation of Water-Templated Assemblies in the Solid State. J. Phys. Chem. B 2010, 114 (1), 321–329.
https://doi.org/10.1021/jp907521j

(115) Irimia, D.; Petsalakis, I. D.; Theodorakopoulos, G.; Janssen, M. H. M. Coherent Oscillatory Femtosecond Dynamics in Multichannel Photodynamics of NO2 Studied by Spatially Masked Electron Imaging. J. Phys. Chem. A 2010, 114 (9), 3157–3166.
https://doi.org/10.1021/jp909031p

(114) Petsalakis, I. D.; Georgiadou, D. G.; Vasilopoulou, M.; Pistolis, G.; Dimotikali, D.; Argitis, P.; Theodorakopoulos, G. Theoretical Investigation on the Effect of Protonation on the Absorption and Emission Spectra of Two Amine-Group-Bearing, Red “Push-Pull” Emitters, 4-Dimethylamino-4 ’-Nitrostilbene and 4-(Dicyanomethylene)-2-Methyl-6-p-(Dimethylamino) Styryl-4H-Pyran, by DFT and TDDFT Calculations. J. Phys. Chem. A 2010, 114 (17), 5580–5587.
https://doi.org/10.1021/jp100338d

2009

(113) Emfietzoglou, D.; Kyriakou, I.; Abril, I.; Garcia-Molina, R.; Petsalakis, I. D.; Nikjoo, H.; Pathak, A. Electron Inelastic Mean Free Paths in Biological Matter Based on Dielectric Theory and Local-Field Corrections. Nucl. INSTRUMENTS METHODS Phys. Res. Sect. B-BEAM Interact. WITH Mater. ATOMS 2009, 267 (1), 45–52.
https://doi.org/10.1016/j.nimb.2008.11.008

(112) Ghosh, K.; Masanta, G.; Froehlich, R.; Petsalakis, I. D.; Theodorakopoulos, G. Triphenylamine-Based Receptors in Selective Recognition of Dicarboxylic Acids. J. Phys. Chem. B 2009, 113 (22), 7800–7809.
https://doi.org/10.1021/jp901151w

(111) Kerkines, I. S. K.; Petsalakis, I. D.; Theodorakopoulos, G.; Klopper, W. Low-Lying Absorption and Emission Spectra of Pyrene, 1,6-Dithiapyrene, and Tetrathiafulvalene: A Comparison between Ab Initio and Time-Dependent Density Functional Methods. J. Chem. Phys. 2009, 131 (22).
https://doi.org/10.1063/1.3271347

(110) Petsalakis, I. D.; Kerkines, I. S. K.; Lathiotakis, N. N.; Theodorakopoulos, G. Emitting and Electron-Transfer Electronic States of Tertiary Amine-Fluorophore Sensor Systems. Chem. Phys. Lett. 2009, 474 (4–6), 278–284.
https://doi.org/10.1016/j.cplett.2009.04.080

(109) Petsalakis, I. D.; Theodorakopoulos, G.; Grochol, A.; Kowalczyk, P.; Jastrzebski, W. Theoretical Study of Highly Excited (1)Sigma(+) and (1)Pi States of NaLi and Experimental Observation of the Interacting 5(1)Sigma(+) and 6(1)Sigma(+) States. Chem. Phys. 2009, 362 (3), 130–134.
https://doi.org/10.1016/j.chemphys.2009.07.004

(108) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Investigation of the Ground and Low-Lying Excited States of Gallium and Indium Silicides, GaSi and InSi. J. Chem. Phys. 2009, 131 (23).
https://doi.org/10.1063/1.3271244

(107) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Study of Adsorption and Diffusion of Group IIIA Metals on Si(111). J. Phys. Chem. C 2009, 113 (31), 13924–13932.
https://doi.org/10.1021/jp903389r

2008

(106) Emfietzoglou, D.; Abril, I.; Garcia-Molina, R.; Petsalakis, I. D.; Nikjoo, H.; Kyriakou, I.; Pathak, A. Semi-Empirical Dielectric Descriptions of the Bethe Surface of the Valence Bands of Condensed Water. Nucl. INSTRUMENTS METHODS Phys. Res. Sect. B-BEAM Interact. WITH Mater. ATOMS 2008, 266 (18th International Conference on Ion Beam Analysis PU-ELSEVIER PI-AMSTERDAM PA-RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS), 1154–1161.
https://doi.org/10.1016/j.nimb.2007.11.057

(105) Petsalakis, I. D.; Lathiotakis, N. N.; Theodorakopoulos, G. Theoretical Study on Tertiary Amine-Fluorophore Photoinduced Electron Transfer (PET) Systems. J. Mol. Struct. THEOCHEM 2008, 867 (1–3), 64–70.
https://doi.org/10.1016/j.theochem.2008.07.025

(104) Petsalakis, I. D.; Theodorakopoulos, G. Photoinduced Charge Transfer in Fullerene-Donor Dyads: A Theoretical Study. Chem. Phys. Lett. 2008, 466 (4–6), 189–196.
https://doi.org/10.1016/j.cplett.2008.10.058

(103) Petsalakis, I. D.; Tzeli, D.; Theodorakopoulos, G. Theoretical Study on the Electronic States of NaLi. J. Chem. Phys. 2008, 129 (5).
https://doi.org/10.1063/1.2956510

(102) Simova, L.; Tzeli, D.; Urban, M.; Cernusak, I.; Theodorakopoulos, G.; Petsalakis, I. D. Structure and Energetics of InN and GaN Dimers. Chem. Phys. 2008, 349 (1–3), 98–108.
https://doi.org/10.1016/j.chemphys.2008.02.051

(101) Tzeli, D.; Theodorakopoulos, G.; Petsalakis, I. D. Theoretical Study of Gallium Nitride Molecules, GaN2 and GaN4. J. Phys. Chem. A 2008, 112 (37), 8858–8867.
https://doi.org/10.1021/jp8019396

(100) Tzeli, D.; Theodorakopoulos, G.; Petsalakis, I. D. A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111). FRONTIERS IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS. 2008, pp 341–350.

2007

(99) Demovic, L.; Cernusak, I.; Theodorakopoulos, G.; Petsalakis, I. D.; Urban, M. Improved Theoretical Calculations of InN in Its (XE-)-E-3 Ground State and in the First (II)-I-3 Excited State. Chem. Phys. Lett. 2007, 447 (4–6), 215–220.
https://doi.org/10.1016/j.cplett.2007.09.035

(98) Emfietzoglou, D.; Nikjoo, H.; Petsalakis, I. D.; Pathak, A. A Consistent Dielectric Response Model for Water Ice over the Whole Energy-Momentum Plane. Nucl. INSTRUMENTS METHODS Phys. Res. Sect. B-BEAM Interact. WITH Mater. ATOMS 2007, 256 (22nd International Conference on Atomic Collisions in Solids PU-ELSEVIER SCIENCE BV PI-AMSTERDAM PA-PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS), 141–147.
https://doi.org/10.1016/j.nimb.2006.11.105

(97) Pagona, G.; Rotas, G.; Petsalakis, I. D.; Theodorakopoulos, G.; Fan, J.; Maigne, A.; Yudasaka, M.; Iijima, S.; Tagmatarchis, N. Soluble Functionalized Carbon Nanohorns. J. Nanosci. Nanotechnol. 2007, 7 (ChemOnTubes International Conference PU-AMER SCIENTIFIC PUBLISHERS PI-VALENCIA PA-26650 THE OLD RD, STE 208, VALENCIA, CA 91381-0751 USA), 3468–3472.
https://doi.org/10.1166/jnn.2007.821

(96) Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Study of Nonadiabatic Interactions, Radiative Lifetimes and Predissociation Lifetimes of Excited States of BH. Mol. Phys. 2007, 105 (4), 333–342.
https://doi.org/10.1080/00268970601110308

(95) Petsalakis, I. D.; Pagona, G.; Tagmatarchis, N.; Theodorakopoulos, G. Theoretical Study in Donor-Acceptor Carbon Nanohorn-Based Hybrids. Chem. Phys. Lett. 2007, 448 (1–3), 115–120.
https://doi.org/10.1016/j.cplett.2007.09.067

(94) Petsalakis, I. D.; Tagmatarchis, N.; Rotas, G.; Theodorakopoulos, G. Theoretical Study on Triphenylamine-Based Sensors of Dicarboxylic Acids. J. Mol. Struct. 2007, 807 (1–3), 11–16.
https://doi.org/10.1016/j.theochem.2006.12.008

(93) Petsalakis, I. D.; Tagmatarchis, N.; Theodorakopoulos, G. Theoretical Study of Fulleropyrrolidines by Density Functional and Time-Dependent Density Functional Theory. J. Phys. Chem. C 2007, 111 (38), 14139–14149. https://doi.org/10.1021/jp0743774.

(92) Tzeli, D.; Petsalakis, I. A.; Theodorakopoulos, G. Theoretical Investigation on the Electronic and Geometric Structure of GaN2+ and GaN4+. J. Phys. Chem. A 2007, 111 (36), 8892–8902.
https://doi.org/10.1021/jp074313t

(91) Tzeli, D.; Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Study of Adsorption of Gallium and Gallium Nitrides on Si(111). Chem. Phys. Lett. 2007, 448 (1–3), 88–92.
https://doi.org/10.1016/j.cplett.2007.09.060

2006

(90) Devdariani, A.; Chesnokov, E.; Zagrebin, A.; Lednev, M. G.; Petsalakis, I. D.; Theodorakopoulos, G.; Liebermann, H.-P.; Buenker, R. J. Quasi-Molecular Radiative Transitions Produced by Thermal and Low-Temperature Collisions: Ar(3p(61)S(0)-3p(5)4s(3)P(2))-He. Chem. Phys. 2006, 330 (1–2), 101–112.
https://doi.org/10.1016/j.chemphys.2006.08.007

(89) Petsalakis, I. D.; Theodorakopoulos, G. Multireference Configuration Interaction and Quantum Defect Calculations on the Rydberg States of the BH Molecule. Mol. Phys. 2006, 104 (1), 103–113.
https://doi.org/10.1080/00268970500284907

(88) Petsalakis, I. D.; Pagona, G.; Theodorakopoulos, G.; Tagmatarchis, N.; Yudasaka, M.; Iijima, S. Unbalanced Strain-Directed Functionalization of Carbon Nanohorns: A Theoretical Investigation Based on Complementary Methods. Chem. Phys. Lett. 2006, 429 (1–3), 194–198.
https://doi.org/10.1016/j.cplett.2006.08.014

(87) Theodorakopoulos, G.; Petsalakis, I. D. Theoretical Study on the Low-Lying Electronic States of InN. Chem. Phys. Lett. 2006, 423 (4–6), 445–449.
https://doi.org/10.1016/j.cplett.2006.04.017

2005

(86) Petsalakis, I. D.; Polanyi, J. C.; Theodorakopoulos, G. Theoretical Study of Benzene, Toluene, and Dibromobenzene at a Si(111)7x7 Surface. Isr. J. Chem. 2005, 45 (International Conference on Nonadiabatic Processes at Surfaces PU-WILEY-V C H VERLAG GMBH PI-WEINHEIM PA-POSTFACH 101161, 69451 WEINHEIM, GERMANY), 111–126.
https://doi.org/10.1560/YUCW-MVE0-6BF0-1FPL

(85) Petsalakis, I. D.; Theodorakopoulos, G. Theoretical Study of Halogen-Substituted Benzene at a Si(111)7x7 Surface. Isr. J. Chem. 2005, 45 (International Conference on Nonadiabatic Processes at Surfaces PU-WILEY-V C H VERLAG GMBH PI-WEINHEIM PA-POSTFACH 101161, 69451 WEINHEIM, GERMANY), 127–136.
https://doi.org/10.1560/U3BQ-L7N7-TM3A-QQ14

 

2004

(84) Harikumar, K. R.; Petsalakis, I. D.; Polanyi, J. C.; Theodorakopoulos, G. Parent- and Daughter-Mediated Halogenation Reactions Modeled for 1,2- and 1,4-Dibromobenzene at Si(111)-7x7. Surf. Sci. 2004, 572 (2–3), 162–178.
https://doi.org/10.1016/j.susc.2004.08.042

(83) Petsalakis, I. D.; Theodorakopoulos, G.; Gora, R. W.; Roszak, S. Theoretical Ab Initio Study on the Electronic States of GaO and Ga2O. J. Mol. Struct. 2004, 672 (1–3), 105–111.
https://doi.org/10.1016/j.theochem.2003.11.031

2003

(82) Jiang, G. P.; Lu, X. K.; Matta, C.; Naumkin, F. Y.; Petsalakis, I.; Polanyi, J. C.; Rajamma, H.; Rogers, D.; Theodorakopoulos, G.; Yang, J. Thermal, Photo-Induced and Electron-Induced Reaction of Adsorbates on Si, Followed by STM. Abstr. Pap. Am. Chem. Soc. 2003, 226 MA-248-COLL (226th National Meeting of the American-Chemical-Society PU-AMER CHEMICAL SOC PI-WASHINGTON PA-1155 16TH ST, NW, WASHINGTON, DC 20036 USA), U387–U387.

(81) Luque, J.; Hudson, E. A.; Booth, J. P.; Petsalakis, I. D. Broadband Absorption and Ab Initio Results on the CF C-2 Sigma(+)-X-2 Pi System. J. Chem. Phys. 2003, 118 (3), 1206–1213.
https://doi.org/10.1063/1.1526637

(80) Petsalakis, I. D.; Polanyi, J. C.; Theodorakopoulos, G. Theoretical Study of the Induced Attachment of Benzene to Si(111) 7 x 7. Surf. Sci. 2003, 544 (2–3), 162–169.
https://doi.org/10.1016/j.susc.2003.07.003

(79) Petsalakis, I. D.; Theodorakopoulos, G.; Buenker, R. J. Theoretical Ab Initio Study of the Electronic States of KrH and KrH+: Quantum Defect and Complex Coordinate Calculations on the Rydberg States of KrH. J. Chem. Phys. 2003, 119 (4), 2004–2013.
https://doi.org/10.1063/1.1582837

2002

(78) Das, K. K.; Petsalakis, I. D.; Liebermann, H. P.; Alekseyev, A. B.; Buenker, R. J. Ab Initio Spin-Orbit CI Calculations of the Potential Curves and Radiative Lifetimes of Low-Lying States of Lead Monofluoride. J. Chem. Phys. 2002, 116 (2), 608–616.
https://doi.org/10.1063/1.1423944

(77) Petsalakis, I. D.; Theodorakopoulos, G.; Buenker, R. J. Complex Coordinate Calculations on Predissociated States of Diatomic Molecules. Russ. J. Phys. Chem. 2002, 76, S1–S6.

(76) Petsalakis, I. D.; Theodorakopoulos, G.; Liebermann, H. P.; Buenker, R. J. Potential Energy Curves and Dipole Transition Moments for Excited Electronic States of XeKr and ArNe. J. Chem. Phys. 2002, 117 (8), 3639–3646.
https://doi.org/10.1063/1.1494796

(75) Theodorakopoulos, G.; Petsalakis, I. D.; Child, M. S. An Ab Initio Potential Energy Surface and Spectroscopic Constants for the X-1 Sigma g(+) State of NO2+ (Vol 434, Pg 177, 1998). J. Mol. Struct. 2002, 593, 209.
https://doi.org/10.1016/S0166-1280(02)00163-X

(74) Theodorakopoulos, G.; Petsalakis, I. D.; Child, M. S. On the Construction and Use of Ab Initio Quantum Defect Functions for the Rydberg Spectra of Molecules. Russ. J. Phys. Chem. 2002, 76, S95–S103.

(73) Theodorakopoulos, G.; Petsalakis, I. D.; Liebermann, H. P.; Buenker, R. J.; Koput, J. Ab Initio Calculations on Electronic States of CaOH. J. Chem. Phys. 2002, 117 (10), 4810–4819.
https://doi.org/10.1063/1.1497680

2001

(72) Petsalakis, I. D.; Theodorakopoulos, G.; Child, M. S. The Rydberg States of NO2: Vibrational Autoionization of the Nd Sigma States. J. Chem. Phys. 2001, 115 (22), 10394–10403.
https://doi.org/10.1063/1.1415084

(71) Petsalakis, I. D.; Theodorakopoulos, G.; Liebermann, H. P.; Buenker, R. J. Potential Energy Curves and Dipole Transition Moments for Electronic States of ArHe and HeNe. J. Chem. Phys. 2001, 115 (14), 6365–6372.
https://doi.org/10.1063/1.1398100

 

2000

(70) Petsalakis, I. D.; Buenker, R. J.; Lieberman, H. P.; Alekseyev, A. B.; Devdariani, A. Z.; Theodorakopoulos, G. Potential Energy Curves and Dipole Transition Moments to the Ground State of the System Ar-*(3p(5)4s, P-3, P-1) plus Ne. J. Chem. Phys. 2000, 113 (14), 5812–5816.
https://doi.org/10.1063/1.1290007

(69) Petsalakis, I. D.; Theodorakopoulos, G. Electronic States of CF+. Chem. Phys. 2000, 254 (2–3), 181–186.
https://doi.org/10.1016/S0301-0104(00)00055-0

(68) Theodorakopoulos, G.; Petsalakis, I. D.; Hamilton, I. P. Ab Initio Calculations on the Ground and Excited States of BeOH and MgOH (Vol 111, Pg 10484, 1999). J. Chem. Phys. 2000, 112 (3), 1620.
https://doi.org/10.1063/1.480728

1999-1984

(67) Buenker, R. J.; Li, Y.; Hirsch, G.; Petrongolo, C.; Theodorakopoulos, G.; Petsalakis, I. D. Configuration Interaction Calculations of Nonadiabatic Effects and Applications for Predissociation and Strong Vibronic Coupling. Abstr. Pap. Am. Chem. Soc. 1999, 218 MA-385-PHYS, U382–U382.

(66) Honigmann, M.; Hirsch, G.; Buenker, R. J.; Petsalakis, I. D.; Theodorakopoulos, G. Complex Coordinate Calculations on Autoionizing States of HeH and H-2. Chem. Phys. Lett. 1999, 305 (5–6), 465–473.
https://doi.org/10.1016/S0009-2614(99)00408-X

(65) Petsalakis, I. D. Theoretical Study on Electronic States of Carbon Monofluoride and on the Predissociation of the Lower Lying States. J. Chem. Phys. 1999, 110 (22), 10730–10737.
https://doi.org/10.1063/1.478997

(64) Petsalakis, I. D.; Papadopoulos, D.; Theodorakopoulos, G.; Buenker, R. J. Theoretical Calculations on the Linewidths of Rovibrational Levels of the 3d Rydberg States of BeH and BeD. J. Phys. B-ATOMIC Mol. Opt. Phys. 1999, 32 (13), 3225–3237.
https://doi.org/10.1088/0953-4075/32/13/312

(63) Theodorakopoulos, G.; Petsalakis, I. D.; Hamilton, I. P. Ab Initio Calculations on the Ground and Excited States of BeOH and MgOH. J. Chem. Phys. 1999, 111 (23), 10484–10490.
https://doi.org/10.1063/1.480401

(62) Azinovic, D.; Bruckmeier, R.; Wunderlich, C.; Figger, H.; Theodorakopoulos, G.; Petsalakis, I. D. Dynamics on the Ground-State Potential Surfaces of H-3 and Its Isotopomeres from Their Uv Spectra. Phys. Rev. A 1998, 58 (2), 1115–1128.
https://doi.org/10.1103/PhysRevA.58.1115

(61) Petsalakis, I. D.; Theodorakopoulos, G.; Li, Y.; Hirsch, G.; Buenker, R. J.; Child, M. S. Theoretical Study on the Rydberg States of NeH: Ab Initio Quantum Defect and Complex Coordinate Calculations. J. Chem. Phys. 1998, 108 (18), 7607–7615.
https://doi.org/10.1063/1.476195

(60) Theodorakopoulos, G.; Petsalakis, I. D.; Child, M. S. An Ab Initio Potential Energy Surface and Spectroscopic Constants for the X-1 Sigma(+)(g) State of NO2+. THEOCHEM-JOURNAL Mol. Struct. 1998, 434, 177–182.
https://doi.org/10.1016/S0166-1280(98)00110-9

(59) Li, Y.; Petsalakis, I. D.; Liebermann, H. P.; Hirsch, G.; Buenker, R. J. Ab Initio Configuration Interaction Calculations of the Predissociation of Rovibrational Levels of the C-3 Pi(g) and d(1)Pi(g)3s Sigma Rydberg States of the Oxygen Molecule. J. Chem. Phys. 1997, 106 (3), 1123–1133.
https://doi.org/10.1063/1.473208

(58) Petsalakis, I. D.; Buenker, R. J.; Hirsch, G.; Theodorakopoulos, G. Predissociation Widths and Lifetimes of the N=3(2)Sigma(+) States of BeH and BeD. J. Phys. B-ATOMIC Mol. Opt. Phys. 1997, 30 (21), 4935–4941.
https://doi.org/10.1088/0953-4075/30/21/026

(57) Theodorakopoulos, G.; Petsalakis, I. D.; Child, M. S. On the Construction and Use of Ab Initio Quantum Defect Functions for H2O. J. Phys. B-ATOMIC Mol. Opt. Phys. 1996, 29 (20), 4543–4564.
https://doi.org/10.1088/0953-4075/29/20/012

(56) Petsalakis, I. D.; Theodorakopoulos, G.; Child, M. S. Ab Initio Multichannel Quantum Defects for the (1)A(1) Rydberg States of H2O. J. Phys. B-ATOMIC Mol. Opt. Phys. 1995, 28 (24), 5179–5192.
https://doi.org/10.1088/0953-4075/28/24/004

(55) GU, J. P.; HIRSCH, G.; BUENKER, R. J.; PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; HUANG, M. B. ELECTRONIC STATES AND RADIATIVE TRANSITIONS IN LIAR. Chem. Phys. Lett. 1994, 230 (6), 473–479.
https://doi.org/10.1016/0009-2614(94)01198-2

(54) MERCOURIS, T.; PETSALAKIS, I. D.; VALTAZANOS, P.; NICOLAIDES, C. A. TIME-DEPENDENT MULTIPHOTON ABSORPTION BY NO2+ - ABOVE AND BELOW THRESHOLD DISSOCIATION AND THE EFFECT OF THE 1ST EXCITED SURFACE. J. Phys. B-ATOMIC Mol. Opt. Phys. 1994, 27 (16), L519–L524.
https://doi.org/10.1088/0953-4075/27/16/003

(53) NICOLAIDES, C. A.; MERCOURIS, T.; KOMNINOS, Y.; PETSALAKIS, I. D. MANY-ELECTRON, MANY-PHOTON THEORY OF NONSTATIONARY STATES. Int. J. Quantum Chem. 1994, 51 (6), 529–537.
https://doi.org/10.1002/qua.560510618

(52) PETSALAKIS, I. D.; MERCOURIS, T.; NICOLAIDES, C. A. COMPUTATION OF TIME-DEPENDENT TRANSITION-PROBABILITIES IN EXCIMER MOLECULES INDUCED BY FEMTOSECOND LASER-PULSES. Chem. Phys. 1994, 189 (3), 615–628.
https://doi.org/10.1016/0301-0104(94)00276-2

(51) PETSALAKIS, I. D.; THEODORAKOPOULOS, G. ION-PAIR AND RYDBERG STATES OF ARH. J. Phys. B-ATOMIC Mol. Opt. Phys. 1994, 27 (19), 4483–4489.
https://doi.org/10.1088/0953-4075/27/19/010

(50) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A. QUASIDIABATIC STATES FOR INTRAMOLECULAR CHARGE-TRANSFER - APPLICATION TO THE PROTONATION OF NH3. J. Chem. Phys. 1994, 100 (8), 5870–5873.
https://doi.org/10.1063/1.467098

(49) THEODORAKOPOULOS, G.; PETSALAKIS, I. D. RYDBERG SPECTRA OF ARH - BOUND-BOUND INTERACTIONS, PREDISSOCIATION, AND RADIATIVE LIFETIMES OF THE RYDBERG STATES. J. Chem. Phys. 1994, 101 (1), 194–200.
https://doi.org/10.1063/1.468169

(48) MERCOURIS, T.; PETSALAKIS, I. D.; NICOLAIDES, C. A. TIME-DEPENDENT LASER-INDUCED MOLECULAR FORMATION FROM REPULSIVE SURFACES. Chem. Phys. Lett. 1993, 208 (3–4), 197–203.
https://doi.org/10.1016/0009-2614(93)89061-L

(47) NICOLAIDES, C. A.; MERCOURIS, T.; PETSALAKIS, I. D. ABOVE AND BELOW THRESHOLD MULTIPHOTON DISSOCIATION OF VOLCANIC GROUND-STATES - APPLICATION TO BEH2+. Chem. Phys. Lett. 1993, 212 (6), 685–690.

(46) THEODORAKOPOULOS, G.; PETSALAKIS, I. D. POTENTIAL-ENERGY CURVES AND RADIATIVE LIFETIMES OF RYDBERG STATES OF NAHE. J. Phys. B-ATOMIC Mol. Opt. Phys. 1993, 26 (23), 4367–4380.
https://doi.org/10.1088/0953-4075/26/23/010

(45) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; NICOLAIDES, C. A. DIABATIC POTENTIALS FOR THE 1 1A’’ AND 2 1A’’ STATES OF H2S. Chem. Phys. Lett. 1993, 207 (4–6), 321–324.
https://doi.org/10.1016/0009-2614(93)89007-5

(44) PETSALAKIS, I. D.; THEODORAKOPOULOS, G. THEORETICAL LIFETIMES OF RYDBERG STATES OF ARH AND ARD. J. Phys. B-ATOMIC Mol. Opt. Phys. 1992, 25 (24), 5353–5358.
https://doi.org/10.1088/0953-4075/25/24/014

(43) PETSALAKIS, I. D.; THEODORAKOPOULOS, G. THEORETICAL CALCULATIONS ON THE RYDBERG STATES OF H2S. Chem. Phys. Lett. 1992, 200 (4), 387–393.
https://doi.org/10.1016/0009-2614(92)87009-E

(42) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; CONSTA, S. THEORETICAL CALCULATIONS ON THE ELECTRONIC STATES OF XEH. Mol. Phys. 1992, 75 (4), 805–810.
https://doi.org/10.1080/00268979200100611

(41) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A. ADIABATIC AND QUASIDIABATIC 2-SIGMA+ STATES OF BEH. J. Chem. Phys. 1992, 97 (10), 7623–7628.
https://doi.org/10.1063/1.463482

(40) PETSALAKIS, I. D. ELECTRONIC-STRUCTURE AND LIFETIME OF AN EXCIMER STATE OF HEF. J. Chem. Phys. 1991, 94 (4), 2906–2909.
https://doi.org/10.1063/1.460708

(39) PETSALAKIS, I. D.; MERCOURIS, T.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A. THEORY AND ABINITIO CALCULATION OF PARTIAL WIDTHS AND INTERCHANNEL COUPLING IN PREDISSOCIATING DIATOMIC STATES - APPLICATION TO HEF. Chem. Phys. Lett. 1991, 182 (6), 561–567.
https://doi.org/10.1016/0009-2614(91)90125-S

(38) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A.; BUENKER, R. J. NEARLY DIABATIC STATES BY MAXIMIZATION OF THE NON-ORTHONORMAL OVERLAP BETWEEN MODEL-DIABATIC AND MRD-CI WAVE-FUNCTIONS. Chem. Phys. Lett. 1991, 185 (3–4), 359–364.
https://doi.org/10.1016/S0009-2614(91)85075-8

(37) THEODORAKOPOULOS, G.; PETSALAKIS, I. D. THEORETICAL-STUDY ON THE ELECTRONIC STATES OF CH-2(+). J. Mol. Struct. 1991, 76, 205–211.

(36) THEODORAKOPOULOS, G.; PETSALAKIS, I. D. ASYMMETRIC DISSOCIATION AND BENDING POTENTIALS OF H2S IN THE GROUND AND EXCITED ELECTRONIC STATES. Chem. Phys. Lett. 1991, 178 (5–6), 475–482.
https://doi.org/10.1016/0009-2614(91)87005-V

(35) PETSALAKIS, I. D.; MERCOURIS, T.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A. DISTRIBUTED COMPLEX GAUSSIAN-BASIS SETS - A USEFUL FUNCTION-SPACE FOR THE SOLUTION OF PREDISSOCIATION PROBLEMS VIA THE COMPLEX EIGENVALUE SCHRODINGER-EQUATION - APPLICATION TO THE ISOTOPE EFFECT OF NEH, NED. J. Chem. Phys. 1990, 93 (9), 6642–6647.
https://doi.org/10.1063/1.458932

(34) PETSALAKIS, I. D.; MERCOURIS, T.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A. PREDISSOCIATION RESONANCES FROM THE COMPLEX EIGENVALUE SCHRODINGER-EQUATION. J. Phys. B-ATOMIC Mol. Opt. Phys. 1990, 23 (7), L89–L94.
https://doi.org/10.1088/0953-4075/23/7/003

(33) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; BUENKER, R. J. THEORETICAL TREATMENT OF PREDISSOCIATION IN THE A2 SIGMA+, B 2-PI, AND C2-SIGMA+ STATES OF HEH. J. Chem. Phys. 1990, 92 (8), 4920–4923.
https://doi.org/10.1063/1.457709

(32) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; WRIGHT, J. S.; HAMILTON, I. P. POTENTIAL-ENERGY SURFACE FOR LARGE-AMPLITUDE MOTION AND VIBRATIONAL SPACINGS FOR FH-2(+). J. Chem. Phys. 1990, 92 (4), 2440–2449.
https://doi.org/10.1063/1.458566

(31) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; BUENKER, R. J. THEORETICAL CALCULATIONS OF THE RYDBERG SPECTRA OF ARH. Mol. Phys. 1990, 71 (5), 1055–1062.
https://doi.org/10.1080/00268979000102311

(30) PETSALAKIS, I. D.; METROPOULOS, A.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A. AN ESTIMATE OF THE LIFETIME OF EXCITED TETRAHYDROGEN. Chem. Phys. Lett. 1989, 158 (3–4), 229–232.
https://doi.org/10.1016/0009-2614(89)87326-9

(29) PETSALAKIS, I. D.; THEODORAKOPOULOS, G. THEORETICAL CALCULATIONS ON RADIATIVE AND NONRADIATIVE PROCESSES OF QUARTET STATES OF HEH. Chem. Phys. 1989, 130 (1–3), 211–218.
https://doi.org/10.1016/0301-0104(89)87051-X

(28) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; BARCLAY, V. J. THEORETICAL CALCULATIONS ON THE GROUND ELECTRONIC STATE OF HENE+. Chem. Phys. Lett. 1989, 160 (2), 189–192.
https://doi.org/10.1016/0009-2614(89)87580-3

(27) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; BUENKER, R. J.; HONIGMANN, M. MRD CI CALCULATIONS ON THE RADIATIVE LIFETIME OF THE A 2-DELTA-STATE OF CH. Chem. Phys. 1989, 137 (1–3), 137–141.
https://doi.org/10.1016/0301-0104(89)87099-5

(26) KARAFILOGLOU, P.; THEODORAKOPOULOS, G.; PETSALAKIS, I. D. VALENCE BOND ANALYSIS OF MOLECULAR-ORBITAL WAVEFUNCTIONS - THE IONICITY OF THE BI-SIGMA-U+ STATE OF H-2. J. Mol. Struct. 1988, 49, 31–36.

(25) PETSALAKIS, I. D. CORRECTION. J. Phys. B-ATOMIC Mol. Opt. Phys. 1988, 21 (16), 2913.
https://doi.org/10.1088/0953-4075/21/16/517

(24) PETSALAKIS, I. D.; THEODORAKOPOULOS, G. A THEORETICAL METHOD FOR THE TREATMENT OF RADIATIVE AND NONRADIATIVE MOLECULAR DISSOCIATION, USING SQUARE INTEGRABLE FUNCTIONS - APPLICATIONS TO DIATOMIC RARE-GAS HYDRIDES. Abstr. Pap. Am. Chem. Soc. 1988, 195, 98-PHYS.

(23) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; BUENKER, R. J. RADIATIVE DISSOCIATION AND PREDISSOCIATION IN HEH AND NEH - A THEORETICAL TREATMENT USING SQUARE-INTEGRABLE FUNCTIONS. Phys. Rev. A 1988, 38 (8), 4004–4008.
https://doi.org/10.1103/PhysRevA.38.4004

(22) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; WRIGHT, J. S. THEORETICAL CALCULATIONS ON ELECTRONIC-TRANSITIONS FOR H-3, INCLUDING RYDBERG AND TRANSITION-STATE SPECTRA. J. Chem. Phys. 1988, 89 (11), 6850–6859.
https://doi.org/10.1063/1.455359

(21) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; WRIGHT, J. S.; HAMILTON, I. P. THEORETICAL INVESTIGATION INVOLVING ELECTRONIC AND VIBRATIONAL CALCULATIONS OF THE 22A1(3P)-]12B2(3P) AND THE 32A1(4S)-]12B2(3P) TRANSITIONS IN FH2 AND FD2. J. Chem. Phys. 1988, 89 (11), 6841–6849.
https://doi.org/10.1063/1.455358

(20) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; WRIGHT, J. S.; HAMILTON, I. P. THE RYDBERG STATES OF FH2. J. Chem. Phys. 1988, 88 (12), 7633–7637.
https://doi.org/10.1063/1.454745

(19) THEODORAKOPOULOS, G.; PETSALAKIS, I. D. ABINITIO CALCULATIONS ON THE GROUND AND EXCITED ELECTRONIC STATES OF KRH. Chem. Phys. Lett. 1988, 149 (2), 196–200.
https://doi.org/10.1016/0009-2614(88)87221-X

(18) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; BUENKER, R. J. NON-ADIABATIC INTERACTIONS BETWEEN THE C2-SIGMA+ AND D2-SIGMA+ ELECTRONIC STATES OF HEH. Chem. Phys. Lett. 1988, 148 (4), 285–288.
https://doi.org/10.1016/0009-2614(88)87273-7

(17) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; WRIGHT, J. S.; HAMILTON, I. P. THE RYDBERG STATES OF FH2 - MRD-CI CALCULATIONS. Abstr. Pap. Am. Chem. Soc. 1988, 195, 200-PHYS.

(16) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A.; BUENKER, R. J. THEORETICAL DIPOLE TRANSITION MOMENTS FOR TRANSITIONS BETWEEN BOUND ELECTRONIC STATES AND NONADIABATIC COUPLING MATRIX-ELEMENTS BETWEEN 2-SIGMA+ OF HEH. J. Phys. B-ATOMIC Mol. Opt. Phys. 1987, 20 (22), 5959–5965.
https://doi.org/10.1088/0022-3700/20/22/009

(15) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; BUENKER, R. J. THEORETICAL INVESTIGATION OF THE EXCITED-STATES OF NEH - CALCULATIONS OF DIPOLE TRANSITION MOMENTS AND RADIAL COUPLING MATRIX-ELEMENTS. J. Phys. B-ATOMIC Mol. Opt. Phys. 1987, 20 (20), 5335–5344.
https://doi.org/10.1088/0022-3700/20/20/011

(14) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; BUENKER, R. J. THEORETICAL INVESTIGATION OF THE CHARACTER OF THE ELECTRONIC STATES OF H2O ALONG A LINEAR DISSOCIATION PATH LEADING TO OH+H. Chem. Phys. Lett. 1987, 138 (1), 71–75.
https://doi.org/10.1016/0009-2614(87)80344-5

(13) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; NICOLAIDES, C. A. POTENTIAL-ENERGY HYPERSURFACES OF H-4 IN THE GROUND AND THE 1ST 2 SINGLET EXCITED ELECTRONIC STATES. J. Mol. Struct. 1987, 34 (1–2), 23–31.

(12) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; NICOLAIDES, C. A.; BUENKER, R. J. THEORETICAL DIPOLE TRANSITION MOMENTS FOR THE TRANSITIONS TO THE GROUND-STATE X2-SIGMA+ FROM THE A2-SIGMA+, B2-PI, C2-SIGMA+, D2-SIGMA+ AND E2-PI STATES AND FOR THE B2-PI-]A2-SIGMA+ SYSTEM IN HEH. J. Phys. B-ATOMIC Mol. Opt. Phys. 1987, 20 (11), 2339–2345.
https://doi.org/10.1088/0022-3700/20/11/006

(11) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; NICOLAIDES, C. A.; BUENKER, R. J. NON-ORTHONORMAL BASIS CALCULATIONS OF THE DIPOLE TRANSITION-MOMENT FOR THE PHILLIPS SYSTEM (A1-PI-U-]X1-SIGMA-G+) IN C-2. THEORETICAL LIFETIME OF THE A1-PI-U STATE. Chem. Phys. 1987, 112 (3), 319–324.
https://doi.org/10.1016/0301-0104(87)85100-5

(10) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; NICOLAIDES, C. A. A METHOD FOR THE CALCULATION OF TRANSITION MOMENTS BETWEEN ELECTRONIC STATES OF MOLECULES USING A DIFFERENT ONE-ELECTRON BASIS SET FOR EACH STATE. Int. J. Quantum Chem. 1986, 29 (3), 399–406.
https://doi.org/10.1002/qua.560290314

(9) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; BUENKER, R. J. MRD CI CALCULATIONS ON THE ASYMMETRIC STRETCH POTENTIALS OF H2O IN THE GROUND AND THE 1ST 7 SINGLET EXCITED-STATES. Chem. Phys. 1985, 96 (2), 217–225.
https://doi.org/10.1016/0301-0104(85)85086-2

(8) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; NICOLAIDES, C. A.; BUENKER, R. J. CONFIGURATION-INTERACTION STUDY OF THE OSCILLATOR-STRENGTHS FOR THE B1A1-X1A1 AND D1A1-X1A1 TRANSITIONS OF THE WATER MOLECULE. Chem. Phys. 1985, 100 (3), 331–337.
https://doi.org/10.1016/0301-0104(85)87059-2

(7) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; NICOLAIDES, C. A.; BUENKER, R. J. THE X1A1-]A1B1 TRANSITION-MOMENT OF H2O USING STATE-SPECIFIC CONFIGURATION-INTERACTION WAVE-FUNCTIONS. J. Chem. Phys. 1985, 82 (2), 912–916.
https://doi.org/10.1063/1.448520

(6) NICOLAIDES, C. A.; PETSALAKIS, I. D.; THEODORAKOPOULOS, G. THEORY OF CHEMICAL-REACTIONS OF VIBRONICALLY EXCITED H-2 (B-1SIGMA-U+) .3. FORMATION OF BOUND EXCITED-STATES OF THE (H-2)2, (H-2)3, AND (H-2)5 CLUSTERS. J. Chem. Phys. 1984, 81 (2), 748–753.
https://doi.org/10.1063/1.447707

(5) NICOLAIDES, C. A.; THEODORAKOPOULOS, G.; PETSALAKIS, I. D. THEORY OF CHEMICAL-REACTIONS OF VIBRONICALLY EXCITED H-2(B1-SIGMA-UT) .1. PREDICTION OF A STRONGLY BOUND EXCITED-STATE OF H-4. J. Chem. Phys. 1984, 80 (4), 1705–1706.
https://doi.org/10.1063/1.446874

(4) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A.; BUENKER, R. J. NON-ORTHONORMAL CL FOR MOLECULAR EXCITED-STATES .2. THE ZWITTERIONIC STATES OF TERMINALLY TWISTED BUTADIENE. J. Chem. Phys. 1984, 81 (12), 5952–5956.
https://doi.org/10.1063/1.447597

(3) PETSALAKIS, I. D.; THEODORAKOPOULOS, G.; NICOLAIDES, C. A.; BUENKER, R. J.; PEYERIMHOFF, S. D. NONORTHONORMAL CL FOR MOLECULAR EXCITED-STATES .1. THE SUDDEN POLARIZATION EFFECT IN 90-DEGREES TWISTED ETHYLENE. J. Chem. Phys. 1984, 81 (7), 3161–3167. https://doi.org/10.1063/1.448020

(2) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; BUENKER, R. J.; PEYERIMHOFF, S. D. BENDING POTENTIALS FOR H2O IN THE GROUND AND THE 1ST 6 SINGLET EXCITED-STATES. Chem. Phys. Lett. 1984, 105 (3), 253–257.
https://doi.org/10.1016/0009-2614(84)85024-1

(1) THEODORAKOPOULOS, G.; PETSALAKIS, I. D.; CSIZMADIA, I. G.; ROBB, M. A. THEORETICAL AND EXPERIMENTAL IONIZATION-POTENTIALS OF (CH3)2S AND (CH3)2SO - THE EFFECT OF SUBSTITUENTS R ON THE SULFUR ESCA SHIFTS IN THE SERIES R2S, R2SO, R2SO2. J. Mol. Struct. 1984, 19 (3–4), 381–387.