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1

Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2 (X = O, S and Y = H, O, F, S, Cl) molecules

Christos Christodouleas, Demetrios Xenides, Theodore E. Simos

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 163 KB

english, 2010

2

Interaction dipole moment, polarizability and hyperpolarizability in the KrXe heterodiatom

Anastasios Haskopoulos, Demetrios Xenides, George Maroulis

Journal:

Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 304 KB

english, 2005

3

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

Demetrios Xenides, Agesilaos Hantzis, George Maroulis

Journal:

Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 885 KB

english, 2011

4

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

George Maroulis, Anastasios Haskopoulos, Demetrios Xenides

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 316 KB

english, 2004

5

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

Panaghiotis Karamanis, Demetrios Xenides, Jerzy Leszcszynski

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 639 KB

english, 2008

6

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

Demetrios Xenides, Panaghiotis Karamanis, Claude Pouchan

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 957 KB

english, 2010

7

(Hyper)polarizability dependence on the interatomic distance of N4 (Td): Fourth order polynomials and third order derivatives

Demetrios Xenides

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2006

Langue:

english

Fichier:

PDF, 215 KB

english, 2006

8

On the performance of DFT methods in (hyper)polarizability calculations: N4 (Td) as a test case

Demetrios Xenides

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2007

Langue:

english

Fichier:

PDF, 151 KB

english, 2007

9

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

Demetrios Xenides, George Maroulis

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 83 KB

english, 2000

10

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

Bernd M. Rode, Thomas S. Hofer, Bernhard R. Randolf, Christian F. Schwenk, Demetrios Xenides, Viwat Vchirawongkwin

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2006

Langue:

english

Fichier:

PDF, 196 KB

english, 2006

11

Structure and ultrafast dynamics of liquid water: A quantum mechanics/molecular mechanics molecular dynamics simulations study

Xenides, Demetrios, Randolf, Bernhard R., Rode, Bernd M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 477 KB

english, 2005

12

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008) - Hersonissos, Crete (Greece) (25–30 September 2008)] AIP Conference Proceedings - Computational Quantum Chemistry: From Atoms and Molecules to Clusters and Nano-objects

Maroulis, George, Xenides, Demetrios, Karamanis, Panaghiotis, Maroulis, George, Simos, Theodore E.

Année:

2009

Langue:

english

Fichier:

PDF, 3.14 MB

english, 2009

13

Electric Quadrupole and Hexadecapole Moment, Dipole and Quadrupole Polarizability, Second Electric Dipole Hyperpolarizability for P 2 , and a Comparative Study of Molecular Polarization in N 2 , P 2 , and As 2

Maroulis, George, Xenides, Demetrios

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 81 KB

english, 2003

14

Enhanced Linear and Nonlinear Polarizabilities for the Li 4 Cluster. How Satisfactory Is the Agreement between Theory and Experiment for the Static Dipole Polarizability?

Maroulis, George, Xenides, Demetrios

Journal:

Journal of Physical Chemistry A

Année:

1999

Langue:

english

Fichier:

PDF, 36 KB

english, 1999

15

How does the closing of the ring affect the electric properties of sulphur dioxide? A comparison with the open and closed form of ozone

Xenides, Demetrios, Maroulis, George

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 286 KB

english, 2001

16

Electric dipole and quadrupole moment and dipole polarizability of CS, SiO and SiS

MAROULIS, GEORGE, MAKRIS, CONSTANTINOS, XENIDES, DEMETRIOS, KARAMANIS, PANAGHIOTIS

Journal:

Molecular Physics

Année:

2000

Langue:

english

Fichier:

PDF, 846 KB

english, 2000

17

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

Karamanis, Panaghiotis, Xenides, Demetrios, Leszczynski, Jerzy

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 1.41 MB

english, 2008

18

How does protonation affect the electron density of ozone?

XENIDES, DEMETRIOS, MAROULIS, GEORGE

Journal:

Molecular Physics

Année:

2002

Langue:

english

Fichier:

PDF, 255 KB

english, 2002

19

On the performance of DFT methods on electric polarizability and hyperpolarizability calculations for the lithium tetramer

Xenides, Demetrios, Maroulis, George

Journal:

Computing Letters

Année:

2005

Langue:

english

Fichier:

PDF, 88 KB

english, 2005

20

Electric polarizability and hyperpolarizability of BrCl(X 1 Σ + )

Xenides, Demetrios, Maroulis, George

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 220 KB

english, 2006

21

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 - ()] AIP Conference Proceedings - Electric Dipole Polarizability of Aluminum Phosphide Clusters Al[sub n]P[sub n] (n = 2–9) and Electron Delocalization

Karamanis, Panaghiotis, Xenides, Demetrios, Simos, Theodore E., Maroulis, George

Année:

2007

Langue:

english

Fichier:

PDF, 533 KB

english, 2007

22

Electric Multipole Moments and (Hyper)Polarizability of X–C≡C–X, X = F, Cl, Br and I

Maroulis, George, Xenides, Demetrios

Journal:

International Journal of Molecular Sciences

Année:

2003

Langue:

english

Fichier:

PDF, 171 KB

english, 2003

23

[AIP COMPUTATIONAL METHODS IN MODERN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008) - Heraklion, Crete (Greece) (25–30 September 2008)] AIP Conference Proceedings - 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 XO[sub 2] (X = O,S)

Xenides, Demetrios, Maroulis, George, Simos, Theodore E.

Année:

2009

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2009

24

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 - ()] AIP Conference Proceedings - Ab Initio QM∕MM Simulations of Water and Hydrated Cations

Xenides, Demetrios, Randolf, Bernhard R., Simos, Theodore E., Maroulis, George

Année:

2007

Langue:

english

Fichier:

PDF, 773 KB

english, 2007

25

Static electric polarizability and hyperpolarizability of sodium clusters: The case of the sodium tetramer

Xenides, Demetrios, Maroulis, George, Maroulis, G., Calaminici, P.

Journal:

Journal of Computational Methods in Sciences and Engineering

Année:

2008

Fichier:

PDF, 142 KB

2008

26

From Pyridine Adduct of Borabenzene to (in)finite Graphene Architectures Functionalized with NâB Dative Bonds. Prototype Systems of Strong One and Two Photon Quantum Transitions Triggering Large Nonlinear Optical Responses

Karamanis, Panaghiotis, Otero, NicolÃ¡s, Xenides, Demetrios, Denawi, Hassan, Mandado, Marcos, RÃ©rat, Michel

Journal:

The Journal of Physical Chemistry C

Année:

2020

Fichier:

PDF, 4.85 MB

2020

27

Molecular geometry, charge distribution and polarization in platinum nitrides. An ab initio and density functional theory study of PtNN, PtPtNN, NPtPtN, and NNPtNN

Xenides, Demetrios, Maroulis, George

Journal:

Journal of Computational Methods in Sciences and Engineering

Année:

2006

Fichier:

PDF, 178 KB

2006

28

Electric polarizabilities of the CxSi4-x (0 â©½ x â©½ 4) clusters. A conventional and time-dependent density functional theory study

Xenides, Demetrios, Garoufalis, Christos S., Maroulis, G., Zdetsis, A.

Journal:

Journal of Computational Methods in Sciences and Engineering

Année:

2008

Fichier:

PDF, 376 KB

2008