THEORETICAL & PHYSICAL CHEMISTRY INSTITUTE
 
  Theoretical and Computational Chemistry and Materials Science
  Electronic structure methods and calculations on free molecules, molecules in confined space, molecules adsorbed on surfaces, clusters, and nano-hybrids, with emphasis on excited electronic states and processes
  Computer-aided design of carbon-based nanomaterials and hybrid open framework structures
  Theoretical Methods for the calculation of electronic, structural, vibrational and optical properties of materials
  Theoretical Inorganic and Organometallic Chemistry
  Theoretical and Numerical Methods for Photonics, Optoelectronics and Metamaterials

Theoretical and Computational Chemistry and Materials Science

Electronic structure methods and calculations on free molecules, molecules in confined space, molecules adsorbed on surfaces, clusters, and nano-hybrids, with emphasis on excited electronic states and processes
Dr. Ioannis D. Petsalakis, Research Director
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Quantum mechanical methods are employed to carry out research in molecular physics and computational chemistry. The activities of the team lie in two lines of methodology and applications, depending on the size of the problem undertaken. The main current activities, of the last two decades, focus on extended systems and involve the employment of existing implementations of density functional theory (DFT) and time-dependent density functional theory (TDDFT), to calculate energy transfer and charge transfer processes in carbon nanohybrids, push-pull chromophores and Chemical sensors, to calculate reaction energies and spectra of molecules in cages as well as to perform quantum control on nanoscale systems. Earlier activities focused on very accurate calculations on small molecules with the aid of large-scale ab initio configuration interaction methods as well as advanced and sophisticated theoretical methods developed by the group (complex coordinate rotation methods, multi-channel quantum defect theory), which are employed to study various processes in excited electronic states and highly excited electronic states of small molecules and excimers, including spectral perturbations, predissociation and vibrational autoionization. The results of the current high-quality computations are related to materials design, nanotechnology and nanodevices, photovoltaics and bio-applications while the work on smaller systems is related to spectroscopy, astrophysics and the chemistry of the interstellar space and upper atmosphere. 

 

Research Highlights

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Phys. Chem. Chem. Phys. 2021, 23, 19647

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J. Am. Chem. Soc. 2020, 142, 5876−5883

   

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Chem. Phys. Lett. 2013, 586, 111

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Chem. Phys. Lett. 2014, 610-611, 50

   

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Comput. Theoret. Chem. 2017, 1115, 197

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Int. J. Quantum Chem. 2020, 120, e26181

   

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J. Phys. Chem. A, 2010, 114, 3157

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J. Phys. Chem. C, 2009, 113, 5563

 

Current Members

Dr. I. D. Petsalakis, Research Director
Dr. G. Theodorakopoulos, Researcher Emeritus
Prof. D. Tzeli, Collaborating Faculty Member

 

 

 

Internal

Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation
Dr. N. N. Lathiotakis, Research Director
Dr. Th. Mercouris, Researcher Emeritus
Dr. N.Tagmatarchis, Research Director

 

National

Prof. J.Samios
Department of Chemistry, National and Kapodistrian University of Athens

Prof. Ioannis Scarmoutsos
Department of Chemistry, University of Ioannina

Dr. P.Argitis
Institute of Nanoscience and Nanotechnology, National Center for Scientific Research Demokritos

Dr. M.Vasilopoulou
Institute of Nanoscience and Nanotechnology, National Center for Scientific Research Demokritos

Dr. G. Pistolis
Institute of Nanoscience and Nanotechnology, National Center for Scientific Research Demokritos

Dr. P. G. Tsoungas
Department of Biochemistry, Hellenic Pasteur Institute

Dr. I. S.K. Kerkines
American College, Ag.Paraskevi

 

International

Prof. J.Rebek
Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, Shanghai University, P.R.China, and Skaggs Institute for Chemical Biology and Department of Chemistry, The Scripps Research Institute, La Jolla, California 92037, United States

Prof. Faiz-Ur Rahman,
Inner Mongolia Mongolia University Research Center for Glycochemistry of Characteristic Medicinal Resources, Department of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot China and Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, Shanghai University, P. R. China

Prof. P. Ballester
Institute of Chemical Research of Catalonia (ICIQ) 43007 Tarragona (Spain) and
Catalan Institution for Research and Advanced Studies (ICREA) 08010 Barcelona (Spain)

Prof. K. Ghosh
Department of Chemistry, University of Kalyani, Kalyani 741235, India

Prof. Jerry Whitten
Department of Chemistry, North Carolina State University, Raleigh, North Carolina, USA

Prof. Roi Baer
Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, Hebrew University, Jerusalem 91904, Israel

 

Current projects

Title: Nanoporous GrAphene membrane made without TransfEr for gas Separation (GATES)
Acronym: GATES
Program: FLAG-ERA JTC 2017 (ERANET 2018)
Funding Organization: Ministry of Development and Investments – NSRF 2014-2020
Role: Participating Member
Implementation period: 28.1.2019 - 28/1/2021), extended to 28-1-2022

Title: Synthesis-functionality, vibrational and electronic spectroscopy of advanced materials
Acronym: INNOVATION-EL
Program: Strengthening Research and Innovation Infrastructures
Funding Organization: Ministry of Development and Investments – NSRF 2014-2020
Role: Participating Member
Implementation Period: 01.04.2018 – 31.11.2021

Title: Advanced materials and devices
Acronym: -
Program: Activity for the Development of Research and Technological Organizations
Funding Organization: Ministry of Development and Investments – NSRF 2014-2020
Role: Participating Member
Implementation Period: 01.09.2017 – 28.02.2021

 

Past projects (since 2013)

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

 

2021-2018

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

 

2017-2013

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

 

2012-2005

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

 

2004-2000

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

 

2000-1984

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.

 

 

 

 

 

 

 

 

 

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