MRD-CI calculations on the potential energy curves of the ground and excited electronic states of the noble-gas hydrides, HeH, NeH and ArH G Theodorakopoulos, SC Farantos, RJ Buenker, SD Peyerimhoff Journal of Physics B: Atomic and Molecular Physics 17 (8), 1453, 1984 | 91 | 1984 |
Amplified halogen bonding in a small space MG Sarwar, D Ajami, G Theodorakopoulos, ID Petsalakis, J Rebek Jr Journal of the American Chemical Society 135 (37), 13672-13675, 2013 | 88 | 2013 |
Nonorthonormal CI for molecular excited states. I. The sudden polarization effect in 90 twisted ethylene ID Petsalakis, G Theodorakopoulos, CA Nicolaides, RJ Buenker, ... The Journal of chemical physics 81 (7), 3161-3167, 1984 | 70 | 1984 |
Theoretical calculations on electronic transitions for H3, including Rydberg and transition state spectra ID Petsalakis, G Theodorakopoulos, JS Wright The Journal of Chemical Physics 89 (11), 6850-6859, 1988 | 67 | 1988 |
MRD CI calculations on the asymmetric stretch potentials of H2O in the ground and the first seven singlet excited states G Theodorakopoulos, ID Petsalakis, RJ Buenker Chemical physics 96 (2), 217-225, 1985 | 66 | 1985 |
Chalcogen bonding and hydrophobic effects force molecules into small spaces FU Rahman, D Tzeli, ID Petsalakis, G Theodorakopoulos, P Ballester, ... Journal of the American Chemical Society 142 (12), 5876-5883, 2020 | 62 | 2020 |
Bending potentials for H2O in the ground and the first six singlet excited states G Theodorakopoulos, ID Petsalakis, RJ Buenker, SD Peyerimhoff Chemical physics letters 105 (3), 253-257, 1984 | 60 | 1984 |
Theoretical dipole transition moments for transitions between bound electronic states and non-adiabatic coupling matrix elements between 2Σ+ of HeH ID Petsalakis, G Theodorakopoulos, CA Nicolaides, RJ Buenker Journal of Physics B: Atomic and Molecular Physics 20 (22), 5959, 1987 | 59 | 1987 |
Theoretical dipole transition moments for the transitions to the ground state X2σ+ from the A2σ+, B2Π, C2σ+, D2σ+ and E2Π states and for the B 2? A 2:+ system in HeH G Theodorakopoulos, ID Petsalakis, CA Nicolaides, RJ Buenker Journal of Physics B: Atomic and Molecular Physics 20 (11), 2339, 1987 | 59 | 1987 |
Potential energy surfaces for the photodissociation H2O→ O (1Dg+ H2 (X1Σ+ g) G Theodorakopoulos, CA Nicolaides, RJ Buenker, SD Peyerimhoff Chemical Physics Letters 89 (2), 164-170, 1982 | 55 | 1982 |
Radiative dissociation and predissociation in HeH and NeH: A theoretical treatment using square-integrable functions ID Petsalakis, G Theodorakopoulos, RJ Buenker Physical Review A 38 (8), 4004, 1988 | 52 | 1988 |
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 … ID Petsalakis, DG Georgiadou, M Vasilopoulou, G Pistolis, D Dimotikali, ... The Journal of Physical Chemistry A 114 (17), 5580-5587, 2010 | 50 | 2010 |
A non-van der Waals minimum of the He (1S)+ H2 (B 1Σu+) excited surface SC Farantos, G Theodorakopoulos, CA Nicolaides Chemical physics letters 100 (3), 263-267, 1983 | 50 | 1983 |
Theoretical study of hydrogen bonding in homodimers and heterodimers of amide, boronic acid, and carboxylic acid, free and in encapsulation complexes D Tzeli, G Theodorakopoulos, ID Petsalakis, D Ajami, J Rebek Journal of the American Chemical Society 133 (42), 16977-16985, 2011 | 49 | 2011 |
Theory of chemical reactions of vibronically excited H2 (B 1Σ+ u). I. Prediction of a strongly bound excited state of H4 CA Nicolaides, G Theodorakopoulos, ID Petsalakis The Journal of chemical physics 80 (4), 1705-1706, 1984 | 47 | 1984 |
Conformations and fluorescence of encapsulated stilbene D Tzeli, G Theodorakopoulos, ID Petsalakis, D Ajami, J Rebek Jr Journal of the American Chemical Society 134 (9), 4346-4354, 2012 | 45 | 2012 |
Excited-state intramolecular proton transfer in hydroxyoxime-based chemical sensors ISK Kerkines, ID Petsalakis, G Theodorakopoulos, J Rebek Jr The Journal of Physical Chemistry A 115 (5), 834-840, 2011 | 44 | 2011 |
Cavitands as Containers for α, ω‐Dienes and Chaperones for Olefin Metathesis NW Wu, ID Petsalakis, G Theodorakopoulos, Y Yu, J Rebek Jr Angewandte Chemie 130 (46), 15311-15315, 2018 | 40 | 2018 |
Low-lying absorption and emission spectra of pyrene, 1, 6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods ISK Kerkines, ID Petsalakis, G Theodorakopoulos, W Klopper The Journal of chemical physics 131 (22), 2009 | 39 | 2009 |
Adiabatic and quasidiabatic 2Σ+ states of BeH ID Petsalakis, G Theodorakopoulos, CA Nicolaides The Journal of chemical physics 97 (10), 7623-7628, 1992 | 39 | 1992 |