Search Results - "Maroulis, George"

Quantifying the performance of conventional DFT methods on a class of difficult problems: The interaction (hyper)polarizability of two water molecules as a test case by Maroulis, George

“…We have investigated the predictive capability of a widely used group of density functional theory (DFT) methods on the interaction (hyper)polarizability of…”
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Structural Stability and Evolution of Medium-Sized Tantalum-Doped Boron Clusters: A Half-Sandwich-Structured TaB12 – Cluster by Chen, Bo Le, Sun, Wei Guo, Kuang, Xiao Yu, Lu, Cheng, Xia, Xin Xin, Shi, Hong Xiao, Maroulis, George

“…Transition-metal (TM)-doped boron clusters have received considerable attention in recent years, in part, because of their remarkable size-dependent structural…”
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Charge distribution, electric multipole moments, static polarizability and hyperpolarizability of silene by Maroulis, George

“…[Display omitted] ► Silene. ► Silicon–carbon π bond. ► Electric moments. ► Dipole polarizability. ► Dipole hyperpolarizability. We have obtained electric…”
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Computational Aspects of Interaction Hyperpolarizability Calculations. A Study on H2···H2, Ne···HF, Ne···FH, He···He, Ne···Ne, Ar···Ar, and Kr···Kr by Maroulis, George

“…We report an extensive investigation of the interaction hyperpolarizability of a number of model systems:  the hydrogen molecule dimer, the interaction of…”
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Polarizability and hyperpolarizability of COS and NNO by Maroulis, George, Menadakis, Manolis

“…[Display omitted] ► Carbonyl Sulphide. ► Nitrous oxide. ► Electric polarizability. ►Electric hyperpolarizability. We have used very large, purpose-oriented…”
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Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study by Zhang, Li Huan, Xia, Xin Xin, Sun, Wei Guo, Lu, Cheng, Kuang, Xiao Yu, Le Chen, Bo, Maroulis, George

“…Dirhenium halide dianions received considerable attention in past decades due to the unusual metal–metal quadruple bond. The systematic structural evolution of…”
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Is the Hyperpolarizability of Cu2 Negative? A Study of Basis Set and Electron Correlation Effects by Maroulis, George

“…The dipole (hyper)polarizability of the copper dimer has been obtained from conventional ab initio and density functional theory calculations. A very large…”
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Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe) n , n = 1,2,3,4 by Karamanis, Panaghiotis, Maroulis, George, Pouchan, Claude

“…We have calculated static dipole polarizabilities for small cadmium selenide clusters relying on finite-field Møller–Plesset perturbation theory and coupled…”
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New basis sets for xenon and the interaction polarizability of two xenon atoms by Maroulis, George, Haskopoulos, Anastasios, Xenides, Demetrios

“…We have constructed a sequence of new basis sets for xenon. They range from [9s8p7d1f] to [9s8p7d5f3g] and have been especially designed for intermolecular…”
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Synthesis and antiproliferative activity of two diastereomeric lignan amides serving as dimeric caffeic acid-l-DOPA hybrids by Magoulas, George E., Rigopoulos, Andreas, Piperigkou, Zoi, Gialeli, Chrysostomi, Karamanos, Nikos K., Takis, Panteleimon G., Troganis, Anastassios N., Chrissanthopoulos, Athanassios, Maroulis, George, Papaioannou, Dionissios

“…[Display omitted] •Two diastereomeric dimeric caffeic acid─l-DOPA hybrids were synthesized.•Their structure was determined with NMR and theoretical…”
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Preimplantation Genetic Diagnosis by MAROULIS, GEORGE B., KOUTLAKI, NIKOLETTA

“…:  Preimplantion genetic diagnosis (PGD) is now used for identification of gene and chromosomal defects in embryos. In this article we describe its use…”
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A note on the interaction-induced electric quadrupole moment of two xenon atoms by Maroulis, George

“…•Xenon pairs.•Electric quadrupole moment (Θ).•Bond-length dependence of Θ. We have used flexible Gaussian-type basis sets and high-level ab initio methods to…”
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Basis set and electron correlation effects on the first and second static hyperpolarizability of SO2 by Xenides, Demetrios, Maroulis, George

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Electric multipole moments of XeCuX (X = F, Cl, Br, I) by Maroulis, George, Chambaud, Gilberte

“…[Display omitted] •Rare gas compounds.•Dipole moment.•Quadrupole moment.•Octopole moment.•Hexadecapole moment. We have calculated reference CCSD values for the…”
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Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH) by Maroulis, George

“…We report an extensive theoretical investigation of the electric moments and dipole (hyper)polarizability of xenon dihydride. We have employed conventional ab…”
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Carbon dioxide interacting with rare gases: Insights from high-level ab initio calculations of polarizability and hyperpolarizability effects by Haskopoulos, Anastasios, Maroulis, George

“…•CO2⋯Rg, Rg=He, Ne, Ar, Kr and Xe complexes.•High-level ab initio calculations.•Purpose-oriented Gaussian basis sets are used on CO2 and…”
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Electric quadrupole moment and quadrupole polarizability of the copper dimer from high level ab initio and some density functional theory calculations by Maroulis, George

“…[Display omitted] •The electric quadrupole and hexadecapole moment and quadrupole polarizability were calculated for Cu2.•Molecule specific, purpose-oriented…”
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A note on the electric quadrupole and higher electric moments of ozone (O3) by Maroulis, George

“…[Display omitted] ► Open and cyclic form of ozone. ► Finite-field calculation of the electric quadrupole moment. ► Higher electric moments calculated from the…”
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Cluster size effect on the electric polarizability and hyperpolarizability in small antimony clusters Sbn, n=1,2 and 4 by Maroulis, George

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Interaction Electric Hyperpolarizability Effects in Weakly Bound H2O···Rg (Rg = He, Ne, Ar, Kr and Xe) Complexes by Haskopoulos, Anastasios, Maroulis, George

“…We report an extensive high-level ab initio theoretical investigation of the interaction electric properties of the weakly bound complexes of water with rare…”
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