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Evangelos Miliordos
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Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2–6, and several hexamer local minima at the CCSD …
E Miliordos, E Aprà, SS Xantheas
The Journal of chemical physics 139 (11), 114302, 2013
1152013
Carbonyl Boron and Related Systems:  An ab Initio Study of B−X and YB⋮BY (1Σg+), Where X = He, Ne, Ar, Kr, CO, CS, N2 and Y = Ar, Kr, CO, CS, N2
A Papakondylis, E Miliordos, A Mavridis
The Journal of Physical Chemistry A 108 (19), 4335-4340, 2004
862004
Benchmark theoretical study of the π–π binding energy in the benzene dimer
E Miliordos, E Aprà, SS Xantheas
The Journal of Physical Chemistry A 118 (35), 7568-7578, 2014
822014
Electronic Structure and Bonding of the Early 3d-Transition Metal Diatomic Oxides and Their Ions: ScO0,±, TiO0,±, CrO0,±, and MnO0,±
E Miliordos, A Mavridis
The Journal of Physical Chemistry A 114 (33), 8536-8572, 2010
752010
Unusual inorganic biradicals: A theoretical analysis
E Miliordos, K Ruedenberg, SS Xantheas
Angewandte Chemie 125 (22), 5848-5851, 2013
742013
Electronic Structure of Vanadium Oxide. Neutral and Charged Species, VO0,±
E Miliordos, A Mavridis
The Journal of Physical Chemistry A 111 (10), 1953-1965, 2007
672007
First principles study of the ground and excited states of FeO, FeO+, and FeO
CN Sakellaris, E Miliordos, A Mavridis
The Journal of chemical physics 134 (23), 234308, 2011
632011
An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O …
E Miliordos, SS Xantheas
The Journal of Chemical Physics 142 (23), 234303, 2015
622015
On the Bonding Nature of Ozone (O3) and Its Sulfur-Substituted Analogues SO2, OS2, and S3: Correlation between Their Biradical Character and Molecular …
E Miliordos, SS Xantheas
Journal of the American Chemical Society 136 (7), 2808-2817, 2014
622014
On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer
E Miliordos, SS Xantheas
The Journal of Chemical Physics 142 (9), 03B604_1, 2015
492015
The origin of the reactivity of the Criegee intermediate: implications for atmospheric particle growth
E Miliordos, SS Xantheas
Angewandte Chemie International Edition 55 (3), 1015-1019, 2016
462016
Enantioselective syntheses of homopropargylic alcohols via asymmetric allenylboration
M Wang, S Khan, E Miliordos, M Chen
Organic letters 20 (13), 3810-3814, 2018
432018
Quantum mechanical calculation of the collision-induced absorption spectra of N2–N2 with anisotropic interactions
T Karman, E Miliordos, KLC Hunt, GC Groenenboom, A van der Avoird
The Journal of Chemical Physics 142 (8), 084306, 2015
422015
Enantioselective allenylation of aldehydes via Brønsted acid catalysis
M Wang, S Khan, E Miliordos, M Chen
Advanced Synthesis & Catalysis 360 (23), 4634-4639, 2018
372018
Selective activation of the C− H bond in methane by single platinum atomic anions
G Liu, Z Zhu, SM Ciborowski, IR Ariyarathna, E Miliordos, KH Bowen
Angewandte Chemie International Edition 58 (23), 7773-7777, 2019
342019
Ligand field effects on the ground and excited states of reactive FeO 2+ species
JK Kirkland, SN Khan, B Casale, E Miliordos, KD Vogiatzis
Physical Chemistry Chemical Physics 20 (45), 28786-28795, 2018
322018
Aufbau Rules for Solvated Electron Precursors: Be(NH3)40,± Complexes and Beyond
IR Ariyarathna, SN Khan, F Pawłowski, JV Ortiz, E Miliordos
The Journal of Physical Chemistry Letters 9 (1), 84-88, 2018
312018
n, n= 2–6, and Several Hexamer Local Minima at the CCSD (T) Level of Theory
E Miliordos, E Aprà, SS Xantheas
J. Chem. Phys 139 (11430210.1063), 1.4820448, 2013
312013
Isotopomer-selective spectra of a single intact H2O molecule in the Cs+(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural …
CT Wolke, JA Fournier, E Miliordos, SM Kathmann, SS Xantheas, ...
The Journal of Chemical Physics 144 (7), 074305, 2016
302016
Ab initio investigation of the electronic structure and bonding of BH, , and HBBH molecules
E Miliordos, A Mavridis
The Journal of chemical physics 128 (14), 144308, 2008
302008
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