"Structural changes in the water tetramer. A combined Monte Carlo and DFT study" . "10"^^ . "P(1N04125), P(IAA401870702), Z(AV0Z40400503)" . "RIV/61388955:_____/10:00353956!RIV11-AV0-61388955" . . "000282972400033" . . . "290425" . "1463-9076" . . "Structural changes in the water tetramer. A combined Monte Carlo and DFT study" . "1"^^ . "3"^^ . . . . . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . . . . . . "Structural changes in the water tetramer. A combined Monte Carlo and DFT study"@en . "12" . "[71F2C6964E8D]" . . . "41" . . "Kalus, R." . "The heat capacity curve of the water tetramer has been calculated at various levels of theory and over a broad range of temperatures, T = 50-200 K. Parallel-tempering and multiple-histogram Monte Carlo methods have been used and combined with the Density Functional Theory calculations of intra-cluster interactions via the Boltzmann-reweighting approach. It is demonstrated that such a combination can yield well converged thermodynamic data even for a modest number of sample configurations, which makes the methodology particularly appropriate for the inclusion of quantum chemistry calculations in Monte Carlo simulations. The B97-1 exchange-correlation functional has been used in the present work together with augmented correlation-consistent basis sets of atomic orbitals up to triple-zeta quality. A structural change has been detected in the water tetramer in the temperature range considered."@en . "Monte Carlo Study; DFT study; water tetramer"@en . . "V\u00EDtek, A." . "Paidarov\u00E1, Ivana" . "Structural changes in the water tetramer. A combined Monte Carlo and DFT study"@en . "RIV/61388955:_____/10:00353956" . "The heat capacity curve of the water tetramer has been calculated at various levels of theory and over a broad range of temperatures, T = 50-200 K. Parallel-tempering and multiple-histogram Monte Carlo methods have been used and combined with the Density Functional Theory calculations of intra-cluster interactions via the Boltzmann-reweighting approach. It is demonstrated that such a combination can yield well converged thermodynamic data even for a modest number of sample configurations, which makes the methodology particularly appropriate for the inclusion of quantum chemistry calculations in Monte Carlo simulations. The B97-1 exchange-correlation functional has been used in the present work together with augmented correlation-consistent basis sets of atomic orbitals up to triple-zeta quality. A structural change has been detected in the water tetramer in the temperature range considered." . . "Physical Chemistry Chemical Physics" .