E. Miliordos

发表

Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters.

S. Xantheas, T. Ward, E. Miliordos, 2017, The Journal of chemical physics.

Ab initio investigation of the ground and excited states of MoO+,2+,- and their catalytic strength on water activation.

E. Miliordos, I. Ariyarathna, 2018, Physical chemistry chemical physics : PCCP.

Ground and excited states of vanadium hydroxide isomers and their cations, VOH(0,+) and HVO(0,+).

K. L. Hunt, E. Miliordos, J. F. Harrison, 2013, The Journal of chemical physics.

Selective Activation of the C-H Bond in Methane by Single Platinum Atomic Anions.

E. Miliordos, I. Ariyarathna, Gaoxiang Liu, 2019, Angewandte Chemie.

Selective Activation of the C−H Bond in Methane by Single Platinum Atomic Anions

E. Miliordos, I. Ariyarathna, Gaoxiang Liu, 2019, Angewandte Chemie.

Ab initio investigation of titanium hydroxide isomers and their cations, TiOH(0,+) and HTiO(0,+).

K. L. Hunt, E. Miliordos, J. F. Harrison, 2011, The Journal of chemical physics.

Electronic structure of the dicationic first row transition metal oxides.

E. Miliordos, Emily E Claveau, 2021, Physical chemistry chemical physics : PCCP.

On the bonding nature of ozone (O3) and its sulfur-substituted analogues SO2, OS2, and S3: correlation between their biradical character and molecular properties.

Evangelos Miliordos, Sotiris S Xantheas, S. Xantheas, 2014, Journal of the American Chemical Society.

Geometric and electronic structure analysis of calcium water complexes with one and two solvation shells.

E. Miliordos, I. Ariyarathna, 2020, Physical chemistry chemical physics : PCCP.

Superatomic nature of alkaline earth metal-water complexes: the cases of Be(H2O) and Mg(H2O).

E. Miliordos, I. Ariyarathna, 2019, Physical chemistry chemical physics : PCCP.

Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H-H separation in the ground singlet state.

K. L. Hunt, E. Miliordos, 2018, The Journal of chemical physics.

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)m, m = 2-6, 8, 11, 16, and 17.

S. Xantheas, E. Miliordos, 2015, The Journal of chemical physics.

Unusual inorganic biradicals: a theoretical analysis.

K. Ruedenberg, S. Xantheas, E. Miliordos, 2013, Angewandte Chemie.

Communication: Water activation and splitting by single metal-atom anions.

S. Xantheas, Xinxing Zhang, U. Boesl, 2018, The Journal of chemical physics.

Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters.

Mark A. Johnson, S. Xantheas, A. McCoy, 2020, The journal of physical chemistry. A.

Benchmark theoretical study of the π-π binding energy in the benzene dimer.

Edoardo Aprà, Evangelos Miliordos, Sotiris S Xantheas, 2014, The journal of physical chemistry. A.

Electronic Structure of RhO2+, Its Ammoniated Complexes (NH3)1-5RhO2+, and Mechanistic Exploration of CH4 Activation by Them.

E. Miliordos, Shahriar N. Khan, 2021, Inorganic chemistry.

Carbon monoxide activation by atomic thorium: ground and excited state reaction pathways.

E. Miliordos, I. Ariyarathna, 2019, Physical chemistry chemical physics : PCCP.

Ground and Excited States of the [Fe(H₂O)₆]²⁺ and [Fe(H₂O)₆]³⁺ Clusters: Insight into the Electronic Structure of the [Fe(H₂O)₆]²⁺-[Fe(H₂O)₆]³⁺ Complex.

S. Xantheas, E. Miliordos, 2015, Journal of chemical theory and computation.

O-H and C-H Bond Activation of Water and Methane By RuO2+ and (NH3)RuO2+: Ground and Excited States.

Nuno M. S. Almeida, E. Miliordos, I. Ariyarathna, 2019, The journal of physical chemistry. A.

The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth.

S. Xantheas, E. Miliordos, 2016, Angewandte Chemie.

Can boron form coordination complexes with diffuse electrons? Evidence for linked solvated electron precursors

E. Miliordos, Shahriar N. Khan, Zachary Jordan, 2022, Electronic Structure.

Ab initio investigation of the ground and excited states of ZrO+ and NbO+

E. Miliordos, I. Ariyarathna, 2020 .

Be-Be Bond in Action: Lessons from the Beryllium-Ammonia Complexes [Be(NH3)0-4]20,2.

E. Miliordos, I. Ariyarathna, 2020, The journal of physical chemistry. A.

Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO.

Benjamin A. Jackson, E. Miliordos, Benjamin A Jackson, 2020, Physical chemistry chemical physics : PCCP.

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(T) level of theory.

S. Xantheas, E. Aprá, E. Miliordos, 2013, The Journal of chemical physics.

Electronic structure and bonding of the early 3d-transition metal diatomic oxides and their ions: ScO(0,+/-), TiO(0,+/-), CrO(0,+/-), and MnO(0,+/-).

A. Mavridis, E. Miliordos, 2010, The journal of physical chemistry. A.

Electronic and geometric structure of cationic and neutral chromium and molybdenum ammonia complexes.

Benjamin A. Jackson, E. Miliordos, Benjamin A Jackson, 2021, The Journal of chemical physics.

Ab initio investigation of the ground and excited states of RuO+,0,- and their reaction with water.

Nuno M. S. Almeida, E. Miliordos, I. Ariyarathna, 2020, Physical chemistry chemical physics : PCCP.

Scandium in Neutral and Positively Charged Ammonia Complexes: Balancing Between Sc2+ and Sc3.

E. Miliordos, Shahriar N. Khan, 2020, The journal of physical chemistry. A.

Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic states.

E. Miliordos, Emily E Claveau, 2019, Physical chemistry chemical physics : PCCP.

Stability and Electronic Features of Calcium Hexa-, Hepta- and Octa-Coordinated Ammonia Complexes: A First Principles Study.

Nuno M. S. Almeida, E. Miliordos, I. Ariyarathna, 2019, The journal of physical chemistry. A.

Electronic and structural features of octa-coordinated yttrium-ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electrons.

Nuno M. S. Almeida, E. Miliordos, 2019, Physical chemistry chemical physics : PCCP.

Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,.

Nuno M. S. Almeida, E. Miliordos, I. Ariyarathna, 2018, Physical chemistry chemical physics : PCCP.

The Versatile Personality of Beryllium: Be(O2)1-2 vs Be(CO)1-2.

E. Miliordos, I. Ariyarathna, 2017, The journal of physical chemistry. A.

Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations.

P. Bandyopadhyay, S. Xantheas, S. R. Gadre, 2014, The Journal of chemical physics.

Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters

S. Xantheas, E. Miliordos, 2014, Theoretical Chemistry Accounts.

Hirshfeld density partitioning technique: a first application to the transition metal compounds, HScO, TiO, VO.

E. Miliordos, J. F. Harrison, 2013, The Journal of chemical physics.

Unusual inorganic biradicals: a theoretical analysis.

K. Ruedenberg, S. Xantheas, E. Miliordos, 2013, Angewandte Chemie.

Enantioselective Allenylation of Aldehydes via Brønsted Acid Catalysis

E. Miliordos, Ming Chen, Shahriar N. Khan, 2018, Advanced Synthesis & Catalysis.

Highly Diastereo‐ and Enantioselective Synthesis of 3,6′‐Bisboryl‐ anti ‐1,2‐oxaborinan‐3‐enes: An Entry to Enantioenriched Homoallylic Alcohols with A Stereodefined Trisubstituted Alkene

E. Miliordos, Ming Chen, Jichao Chen, 2020, Angewandte Chemie.

Highly Diastereo- and Enantioselective Syntheses of 3,6'-Bisboryl-anti-1,2-oxaborinan-3-enes: An Entry to Chiral Homoallylic Alcohols with A Stereodefined Trisubstituted Alkene.

E. Miliordos, Ming Chen, Jichao Chen, 2020, Angewandte Chemie.

Enantioselective Syntheses of Homopropargylic Alcohols via Asymmetric Allenylboration.

E. Miliordos, Ming Chen, Shahriar N. Khan, 2018, Organic letters.

“Hypervalency” and the chemical bond

A. Mavridis, E. Miliordos, I. Ariyarathna, 2019, Computational and Theoretical Chemistry.

Comparing coordination uranyl(VI) complexes with 2-(1H-imidazo[4,5-b]phenazin-2-yl)phenol and derivatives.

E. Miliordos, I. Ariyarathna, A. Gorden, 2021, Dalton transactions.

Th(iv) and Ce(iv) napthylsalophen sandwich complexes: characterization of unusual thorium fluorescence in solution and solid-state.

E. Miliordos, I. Ariyarathna, A. Gorden, 2017, Chemical communications.

Methane to Methanol Conversion Facilitated by Transition Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3.

E. Miliordos, Shahriar N. Khan, 2019, The journal of physical chemistry. A.

A periodic-DFT study of retro-aldol fragmentation of fuctose on MoO3

D. Vlachos, S. Caratzoulas, E. Miliordos, 2017 .

Simultaneous Functionalization of Methane and Carbon Dioxide Mediated by Single Platinum Atomic Anions.

E. Miliordos, I. Ariyarathna, Gaoxiang Liu, 2020, Journal of the American Chemical Society.

Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+.

S. Xantheas, E. Miliordos, 2014, Physical chemistry chemical physics : PCCP.

Isotopomer-selective spectra of a single intact H2O molecule in the Cs(+)(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra.

Mark A. Johnson, S. Xantheas, E. Miliordos, 2016, The Journal of chemical physics.

Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX) n = 1–4 (M = Li, Na) and their dimers

Evangelos Miliordos, Isuru R. Ariyarathna, E. Miliordos, 2019, J. Comput. Chem..

First principles study of the ground and excited states of FeO, FeO+, and FeO(-).

A. Mavridis, E. Miliordos, C. Sakellaris, 2011, The Journal of chemical physics.

Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)

Evangelos Miliordos, Isuru R Ariyarathna, E. Miliordos, 2019, J. Comput. Chem..

An accurate first principles study of the geometric and electronic structure of B2, B2(-), B3, B3(-), and B3H: ground and excited states.

A. Mavridis, E. Miliordos, 2010, The Journal of chemical physics.

Ab initio investigation of the electronic structure and bonding of BH, BH(-), and HBBH molecules.

A. Mavridis, E. Miliordos, 2008, The Journal of chemical physics.

Quantum mechanical calculation of the collision-induced absorption spectra of N2-N2 with anisotropic interactions.

G. Groenenboom, K. L. Hunt, A. van der Avoird, 2015, The Journal of chemical physics.

Radical abstraction vs. oxidative addition mechanisms for the activation of the S-H, O-H, and C-H bonds using early transition metal oxides.

E. Miliordos, I. Ariyarathna, 2021, Physical chemistry chemical physics : PCCP.

Addressing the Hypervalent Model: A Straightforward Explanation of Traditionally Hypervalent Molecules

Benjamin A. Jackson, Jordan Harshman, Evangelos Miliordos, 2020, Journal of Chemical Education.

Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH3)4@12NH3, M=Li, Be+, B2.

J. V. Ortiz, F. Pawłowski, E. Miliordos, 2020, The journal of physical chemistry. A.

The interaction-induced dipole of H2-H: New ab initio results and spherical tensor analysis.

K. L. Hunt, Xiaoping Li, E. Miliordos, 2019, The Journal of chemical physics.

Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3).

J. V. Ortiz, Nuno M. S. Almeida, F. Pawłowski, 2019, Physical chemistry chemical physics : PCCP.

Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursors.

J. V. Ortiz, F. Pawłowski, E. Miliordos, 2018, Physical chemistry chemical physics : PCCP.

Dative bonds versus electron solvation in tri-coordinated beryllium complexes: Be(CX)3 [X = O, S, Se, Te, Po] and Be(PH3 )3 versus Be(NH3 )3

E. Miliordos, I. Ariyarathna, 2018, International Journal of Quantum Chemistry.

The role of O(1D) in the oxidation mechanism of ethylene by iodosobenzene and other hypervalent molecules.

E. Miliordos, Shahriar N. Khan, 2017, Physical chemistry chemical physics : PCCP.

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra.

S. Xantheas, E. Aprá, E. Miliordos, 2016, Journal of chemical theory and computation.

Ligand field effects on the ground and excited states of reactive FeO2+ species.

K. Vogiatzis, J. Kirkland, E. Miliordos, 2018, Physical chemistry chemical physics : PCCP.

Interaction-induced dipoles of hydrogen molecules colliding with helium atoms: a new ab initio dipole surface for high-temperature applications.

K. L. Hunt, Xiaoping Li, E. Miliordos, 2012, The Journal of chemical physics.

Ab initio investigation of the ground and excited states of TcO+ and RhO+

E. Miliordos, I. Ariyarathna, 2022, Journal of Quantitative Spectroscopy and Radiative Transfer.

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer.

S. Xantheas, E. Miliordos, 2015, The Journal of chemical physics.

First-principles calculations of the electronic and geometrical structures of neutral [Sc,O,H] molecules and the monocations, ScOH(0,+) and HScO(0,+).

K. L. Hunt, E. Miliordos, 2011, The journal of physical chemistry. A.

Infrared spectroscopy of RG-Co+(H2O) complexes (RG = Ar, Ne, He): The role of rare gas "tag" atoms.

E. Miliordos, M. Duncan, J. Marks, 2021, Journal of Chemical Physics.

Electronic structure of vanadium oxide. Neutral and charged species, VO0,+/-.

A. Mavridis, E. Miliordos, 2007, The journal of physical chemistry. A.

Introducing Novel Materials with Diffuse Electrons for Applications in Redox Catalysis and Quantum Computing via Theoretical Calculations

Benjamin A. Jackson, Stephen G. Dale, E. Miliordos, 2023, The Journal of Physical Chemistry C.

Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates.

S. Xantheas, E. Miliordos, 2013, The journal of physical chemistry. A.

Near-thermo-neutral electron recombination of titanium oxide ions.

M. Grieser, N. Shuman, A. Viggiano, 2023, The Journal of chemical physics.

A new variation of the Buckingham exponential-6 potential with a tunable, singularity-free short-range repulsion and an adjustable long-range attraction

S. Xantheas, E. Miliordos, J. C. Werhahn, 2015 .

Metal-Free Activation of N2 by Persistent Carbene Pairs: An Ab Initio Investigation

E. Miliordos, A. Kalemos, Shahriar N. Khan, 2019, The Journal of Physical Chemistry C.

On the bonding nature of ozone (O3) and its sulfur-substituted analogues SO2, OS2, and S3: correlation between their biradical character and molecular properties.

S. Xantheas, E. Miliordos, 2014, Journal of the American Chemical Society.

[Fe4S4] cubane in sulfite reductases: new insights into bonding properties and reactivity.

Ana V. Cunha, R. Havenith, E. Miliordos, 2022, Physical Chemistry, Chemical Physics - PCCP.

Asymmetric Syntheses of (Z)- or (E)-β,γ-Unsaturated Ketones via Silane-Controlled Enantiodivergent Catalysis.

E. Miliordos, Shang Gao, Ming Chen, 2023, Journal of the American Chemical Society.

Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+.

S. Xantheas, E. Miliordos, 2014, Physical chemistry chemical physics : PCCP.

Carbonyl Boron and Related Systems: An ab Initio Study of B−X and YB⋮BY ( 1 Σ g + ), Where X = He, Ne, Ar, Kr, CO, CS, N 2 and Y = Ar, Kr, CO, CS, N 2

A. Mavridis, E. Miliordos, A. Papakondylis, 2004 .

Electronic Structure and Ligand Effects on the Activation and Cleavage of N2 on a Molybdenum Center.

E. Miliordos, Emily E Claveau, Konstantinos D. Vogiatzis, 2024, The journal of physical chemistry. A.

A fresh perspective on metal ammonia molecular complexes and expanded metals: opportunities in catalysis and quantum information.

Benjamin A. Jackson, E. Miliordos, Shahriar N. Khan, 2023, Chemical communications.

Computational Analysis of the Superoxide Dismutase Mimicry Exhibited by a Zinc(II) Complex with a Redox-Active Organic Ligand.

E. Miliordos, Christian R. Goldsmith, Jamonica L Moore, 2024, The journal of physical chemistry. A.

Isotopomer-selective spectra of a single intact H2O molecule in the Cs(+)(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra.

Mark A. Johnson, S. Xantheas, E. Miliordos, 2016, The Journal of chemical physics.