Search Results - XENIDES, DEMETRIOS

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  1. 1
    How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical findings

    How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical fi... by Xenides, Demetrios, Karamanis, Panaghiotis

    Published in Chemical physics
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  2. 2
    Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes

    Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes by Rode, Bernd M., Hofer, Thomas S., Randolf, Bernhard R., Schwenk, Christian F., Xenides, Demetrios, Vchirawongkwin, Viwat

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  3. 3
    Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study

    Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study by Xenides, Demetrios, Randolf, Bernhard R, Rode, Bernd M

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  4. 4
    On the possible chemical similarity of some common antiepileptic drugs

    On the possible chemical similarity of some common antiepileptic drugs by Xenides, Demetrios, Karamanis, Panaghiotis

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    Conference Proceeding
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  5. 5
    Dipole Polarizability of C28 and its Counterparts Nb4B18 and Ta4B18. Insights from a Density Functional Theory (DFT) Endeavour

    Dipole Polarizability of C28 and its Counterparts Nb4B18 and Ta4B18. Insights from a Density Functional Theory (DFT) Endeavour by Xenides, Demetrios, Karamanis, Panaghiotis

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    Conference Proceeding
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  6. 6
    Dipole Polarizability of C 28 and its Counterparts Nb 4 B 18 and Ta 4 B 18 . Insights from a Density Functional Theory (DFT) Endeavour

    Dipole Polarizability of C 28 and its Counterparts Nb 4 B 18 and Ta 4 B 18 . Insights from a Density Functional Theory (DFT) Endeavour by Xenides, Demetrios, Karamanis, Panaghiotis

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  7. 7
    How many shades of grey? On the proximity of density functional approximation to ab initio method via calculations of electric multipole moments

    How many shades of grey? On the proximity of density functional approximation to ab initio method via calculations of electric multipole moments by Xenides, Demetrios, Karamanis, Panaghiotis

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  8. 8
    New basis sets for xenon and the interaction polarizability of two xenon atoms

    New basis sets for xenon and the interaction polarizability of two xenon atoms by Maroulis, George, Haskopoulos, Anastasios, Xenides, Demetrios

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  9. 9
    Basis set and electron correlation effects on the first and second static hyperpolarizability of SO2

    Basis set and electron correlation effects on the first and second static hyperpolarizability of SO2 by Xenides, Demetrios, Maroulis, George

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  10. 10
    From Pyridine Adduct of Borabenzene to (In)finite Graphene Architectures Functionalized with N → B Dative Bonds. Prototype Systems of Strong One- and Two-Photon Quantum Transitions Triggering Large Nonlinear Optical Responses

    From Pyridine Adduct of Borabenzene to (In)finite Graphene Architectures Functionalized with N → B Dative Bonds. Prototype Systems of Strong One- and Two-Photon Quantum Transitions... by Karamanis, Panaghiotis, Otero, Nicolás, Xenides, Demetrios, Denawi, Hassan, Mandado, Marcos, Rérat, Michel

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  11. 11
    On the Optical Properties of Diamino-Pillared Graphene Architectures

    On the Optical Properties of Diamino-Pillared Graphene Architectures by Papasouli, Emilia, Otero, Nicolás, Desmarais, Jacques, Denawi, Hassan, Xenides, Demetrios, Klontzas, Emmanuel, Koukaras, Emmanuel Ν., Karamanis, Panaghiotis

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  12. 12
    Comparison of high-level post-Hartree–Fock and DFT methods on the calculation of interaction-induced electric properties of Kr–He

    Comparison of high-level post-Hartree–Fock and DFT methods on the calculation of interaction-induced electric properties of Kr–He by Xenides, Demetrios, Hantzis, Agesilaos, Maroulis, George

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  13. 13
    A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the SimGen (m+n=7, n=0–7) clusters

    A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the SimGen (... by Xenides, Demetrios, Karamanis, Panaghiotis, Pouchan, Claude

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  14. 14
    Finding the Pattern in the Space of ab initio and DFT Theoretical Descriptions: A Pattern Recognition and Metric Space Approach Based on the Electric Response Properties of the Open and Ring Isomers of XO2 (X = O,S)

    Finding the Pattern in the Space of ab initio and DFT Theoretical Descriptions: A Pattern Recognition and Metric Space Approach Based on the Electric Response Properties of the Ope... by Xenides, Demetrios

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  15. 15
    Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters

    Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters by Karamanis, Panaghiotis, Xenides, Demetrios, Leszczynski, Jerzy

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  16. 16
    The polarizabilities of small stoichiometric aluminum phosphide clusters AlnPn (n=2–9). Ab initio and density functional investigation

    The polarizabilities of small stoichiometric aluminum phosphide clusters AlnPn (n=2–9). Ab initio and density functional investigation by Karamanis, Panaghiotis, Xenides, Demetrios, Leszcszynski, Jerzy

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  17. 17
    Electric polarizability and hyperpolarizability of BrCl(X1Σ+)

    Electric polarizability and hyperpolarizability of BrCl(X1Σ+) by Xenides, Demetrios, Maroulis, George

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  18. 18
    A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the Si m Ge n ( m + n = 7, n = 0–7) clusters

    A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the Si m Ge... by Xenides, Demetrios, Karamanis, Panaghiotis, Pouchan, Claude

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  19. 19
    Enhanced Linear and Nonlinear Polarizabilities for the Li4 Cluster. How Satisfactory Is the Agreement between Theory and Experiment for the Static Dipole Polarizability?

    Enhanced Linear and Nonlinear Polarizabilities for the Li4 Cluster. How Satisfactory Is the Agreement between Theory and Experiment for the Static Dipole Polarizability? by Maroulis, George, Xenides, Demetrios

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  20. 20
    Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY 2 (X = O, S and Y = H, O, F, S, Cl) molecules

    Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY 2 (X = O, S and Y = H... by Christodouleas, Christos, Xenides, Demetrios, Simos, Theodore E.

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