about
The inhomogeneous structure of water at ambient conditionsTowards biocompatibility of RE2O3 nanocrystals - water and organic molecules chemisorbed on Gd2O3 and Y2O3 nanocrystals studied by quantum-chemical computations.Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.A theoretical study of water equilibria: the cluster distribution versus temperature and pressure for (H2O)n, n = 1-60, and ice.The structure of the first coordination shell in liquid water.Structures of the I-, II- and H-methane clathrates and the ice-methane clathrate phase transition from quantum-chemical modeling with force-field thermal corrections.IR and quantum-chemical studies of carboxylic acid and glycine adsorption on rutile TiO2 nanoparticles.Raman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods.Growth Mechanism of SiC CVD: Surface Etching by H2, H Atoms, and HCl.C-C stretching Raman spectra and stabilities of hydrocarbon molecules in natural gas hydrates: a quantum chemical study.Full Dimensional Quantum Calculations of Vibrational Energies of H5O2+†Thermal study of an indium trisguanidinate as a possible indium nitride precursorSilicon Chemistry in Fluorinated Chemical Vapor Deposition of Silicon CarbideMatching precursor kinetics to afford a more robust CVD chemistry: a case study of the C chemistry for silicon carbide using SiF4 as Si precursorA model for carbon incorporation from trimethyl gallium in chemical vapor deposition of gallium nitrideBrominated Chemistry for Chemical Vapor Deposition of Electronic Grade SiCAdsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computationsOn the change of preferential growth orientation in chemical vapor deposition of titanium carbide by aromatic hydrocarbon precursorsSurface interactions between Y2O3 nanocrystals and organic molecules—an experimental and quantum-chemical studyComputational study of the catalytic effect of platinum on the decomposition of DNTThe electronic structure and reflectivity of PEDOT:PSS from density functional theoryDye-Sensitization of the TiO2 Rutile (110) Surface by Perylene Dyes: Quantum-Chemical Periodic B3LYP ComputationsQuantum chemical prediction of the adsorption conformations and dynamics at HCOOH-covered ZnO(1010) surfacesThe electronic structure of free water clusters probed by Auger electron spectroscopyThe local structure of protonated water from x-ray absorption and density functional theoryComment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water"Spectroscopic probing of local hydrogen-bonding structures in liquid waterElectronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effortGrowth Mechanism of SiC Chemical Vapor Deposition: Adsorption and Surface Reactions of Active Si SpeciesClathrate ice sL: a new crystalline phase of ice with ultralow density predicted by first-principles phase diagram computationsAb Initio Study of Growth Mechanism of 4H–SiC: Adsorption and Surface Reaction of C2H2, C2H4, CH4, and CH3Thermochemical Properties of Halides and Halohydrides of Silicon and CarbonFingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computationsRevisiting the Thermochemical Database of Si-C-H System Related to SiC CVD ModelingShortcomings of CVD modeling of SiC todayAmorphous on the surfaceTheoretical IR Spectra for Water Clusters (H2O)n(n= 6−22, 28, 30) and Identification of Spectral Contributions from Different H-Bond Conformations in Gaseous and Liquid WaterA theoretical study of water clusters: the relation between hydrogen-bond topology and interaction energy from quantum-chemical computations for clusters with up to 22 moleculesAn investigation of H-atom positions in sulfuric acid crystal structures
P50
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P50
description
hulumtues
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wetenschapper
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հետազոտող
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name
Lars Ojamäe
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Lars Ojamäe
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Lars Ojamäe
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L Ojamae
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L Ojamaee
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L Ojamäe
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Lars Ojamae
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Lars Ojamaee
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Lars Ojamäe
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Lars Ojamäe
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Lars Ojamäe
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Lars Ojamäe
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Lars Ojamäe
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P108
P1053
C-4974-2015
P106
P21
P31
P3829
P496
0000-0002-5341-2637