Potential energy surfaces of SimOn cluster formation and isomerization.

The van der Waals potential energy surfaces and structures of He–ICl and Ne–ICl clusters

The potential energy surfaces of the ground electronic state of rare gas interhalogen van der Waals molecules, Rg–ICl ~Rg5He, Ne!, are calculated at CCSD~T! ~coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations! level of theory. Calculations have been performed with specific augmented correlation consistent basis sets for the noble...

The dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics.

Infrared-induced conformational isomerization of N-acetyl-tryptophan methyl amide is studied theoretically using a microcanonical Rice-Ramsperger-Kassel-Marcus description of the rates on potential energy surfaces calculated using the AMBER and OPLS-AA force fields. The results are compared with the experimental data from Dian et al. in the preceding paper [J. Chem. Phys. 120, 133 (2004)]. An e...

A computational study of photoisomerization in Al 3 O 3 À clusters

clusters. This process is the first example of a photoinduced isomerization observed in an anion cluster gas-phase system. Potential energy surfaces for the ground state and the excited state ~S1 and T1! are explored by means of B3LYP, MP2, CI-singles, and CASSCF methods. We demonstrate that the isomerization process occurs between the global minimum singlet state Book structure (C2v , A1) and ...

Net zero energy buildings in semi-arid climates: An analysis on 3 case studies in Tehran, Iran

This paper analyzes utilization of renewable energy systems and efficient building envelopes in the semi-arid climate. The proposed model evaluates renewable energy systems solutions as well as economic- and energy-efficient construction materials for the net zero-energy buildings (NZEB) in semi-arid climates. The objective of this paper is to optimize total energy cost and environmental impact...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid