1 Electronic Structure Calculations All electronic structure calculations were carried out with the ORCA program1. Density functional theory calculations on the BP862–6 (methanol and the tripeptide) and BLYP2–4,7 (only tripeptide) level of theory were performed using the def2-SVP basis8 set and the RI approximation with the def2-SVP/J auxilary basis set.9,10 B2PLYP11 computations (n-alkanes) us...

In this paper, a broad overview is given of the recent development of digital techniques in landscape archaeology, and of the way in which these have effectively revolutionised the way in which we do landscape archaeology nowadays. Within this development, a number of fields can be identified where computer techniques are highly successful in producing better scientific results more efficiently...

Property-optimized Gaussian basis sets of split-valence, triple-zeta valence, and quadruple-zeta valence quality are developed for the lanthanides Ce–Lu use with small-core relativistic effective core potentials. They constructed in a systematic fashion by augmenting def2 orbital diffuse functions minimizing negative static isotropic polarizabilities lanthanide atoms respect to set exponents wi...

Bidirectional promoters are identified in diverse organisms with widely varied genome sizes, including bacteria, yeast, mammals, and plants. However, little research has been done on any individual endogenous bidirectional promoter from plants. Here, we describe a promoter positioned in the intergenic region of two defensin-like protein genes, Def1 and Def2 in maize (Zea mays). We examined the ...

Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposition analysis. The investigated molecules include N-heterocyclic carbenes (NHCs), the cyclic alky...

Here, we document the performance of different DFT and DFTB methods with respect to the C−O stretch vibration, both in terms of absolute frequencies and effects of hydrogen bonds on the frequencies. We demonstrate, that PBE/def2-TZVP is a suitable reference for the C−O stretch frequency in carboxylic acids. In the following text, the abbreviations ME (mean error), MAE (mean absolute error), MSE...

The structure, bonding and reactivity of 2-adamantylidene and its heavier group-14 analogues, 2X (X10H14, X = C-Sn), have been studied at the M06/def2-TZVPP//BP86/def2-TZVPP level of theory. 2-Adamantylidene and its heavier analogues, 2X, have a singlet ground state, where the carbene and silylene bridges in 2C and 2Si are bent similarly to the foiled-type carbenes. The bending of the carbene a...

The preference for syn versus anti oxidative addition of 3-chloro-cyclopentene to Pd(0)L(n) was investigated using density functional theory (L = PH3, PMe3, PF3, ethylene, maleic anhydride, pyridine, imidazol-2-ylidene). Both mono- and bis-ligation modes were studied (n = 1 and 2). The pathways were analyzed at the B2PLYP-D3/def2-TZVPP//TPSS-D3/def2-TZVP level, and an interaction/distortion ana...

Density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of Zn2+ ion adsorbed on the available sites of a silicate MEL-type adsorbent. B3LYP and MP2 were used in combination with the 6-31G*, 6-31+G*, LanL2DZ, 6-311+G*, and Def2-TZVP basis sets. The zinc cation was found to preferentially occupy the 6MR sites followed b...