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We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with… Expand An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL… Expand Geometry optimization of large QM/MM systems is usually carried out by alternating a second-order optimization of the QM region… Expand Reduced computer modeling of proteins now has a history of about 30 years. In spite of the enormous increase in computing… Expand An algorithm for linear scaling geometry optimisation and transition state search using hybrid delocalised internal coordinates… Expand A quasi-Newton method is used to simultaneously relax the internal coordinates and lattice parameters of crystals under pressure… Expand In a recent paper, Gregurick, Alexander, and Hartke [S. K. Gregurick, M. H. Alexander, and B. Hartke, J. Chem. Phys. 104, 2684… Expand Our previous algorithm for following reaction paths downhill (J. Chem. Phys. 1989, 90, 2154), has been extended to use mass… Expand Abstract Vibrational calculations are presented for three H + 3 potential energy surfaces using a discrete variable… Expand Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives is described. A… Expand