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The simulation of condensed matter using quantum mechanical methods in first principles Molecular Dynamics (FPMD) heavily relies… Expand In the present investigation, the results of extensive benchmarking study of density functional theory (DFT) methods on some… Expand A comprehensive examination of the solvation enthalpies and Gibbs energies of the proton and electron in twenty solvents of… Expand for an Invited Paper for the MAR11 Meeting of The American Physical Society A theoretical study of chemical functionalisation of… Expand In this paper we investigate the functors of OH of positively homogenous functionals and OS of semiadditive functionals. We show… Expand The structural stability of different crystallographic phases of three magnesium chalcogenides, MgTe, MgS and MgSe, are… Expand Submitted for the MAR07 Meeting of The American Physical Society Quantum Monte-Carlo Study of Mn and Mn-oxide clusters. HIORI… Expand The electronic structure and size scaling of spectroscopic observables in conjugated polymers are investigated using time… Expand The approximate nonempirical kinetic-energy functional proposed by Tal and Bader is analyzed for polyatomic systems. The… Expand