Artikler, rapporter og annet (kjemi): Nye registreringer

Viser treff 481-500 av 527

    • A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives 

      Deng, Yunfeng; Gao, Bin; Deng, Mingsen; Luo, Yi (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • Rotational averaging of multiphoton absorption cross sections 

      Friese, Daniel Henrik; Beerepoot, Maarten T. P.; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • A weighted minimum distance using hybridization of particle swarm optimization and Bacterial Foraging 

      Muhammad Fuad, Muhammad Marwan (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions 

      Mozgawa, Krzysztof; Mennucci, Benedetta; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-02-03)

    • Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation and Application to the Group 16 Dihydrides H2X (X= O, S, Se, Te, Po) 

      Di Remigio, Roberto; Bast, Radovan; Frediani, Luca; Saue, Trond (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-11-20)

    • Adaptive order polynomial algorithm in a multi-wavelet representation scheme 

      Durdek, Antoine Pacifique Romain; Jensen, Stig Rune; Juselius, Jonas; Wind, Peter; Flå, Tor; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • A Concise Total Synthesis of Breitfussin A and B 

      Pandey, Sunil Kumar; Guttormsen, Yngve; Haug, Bengt Erik; Hedberg, Christian; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)

    • A high-throughput, restriction-free cloning and screening strategy based on ccdB-gene replacement 

      Bjerga, Gro Elin Kjæreng; Lund, Bjarte Aarmo; Leiros, Hanna-Kirsti S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
      Background In high-throughput demanding fields, such as biotechnology and structural biology, molecular cloning is an essential tool in obtaining high yields of recombinant protein. Here, we address recently developed restriction-free methods in cloning, and present a more cost-efficient protocol that has been optimized to improve both cloning and clone screening. Results In our case study, ...

    • Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic pi radicals 

      Chen, Xiao; Rinkevicius, Zilvinas; Ruud, Kenneth; Ågren, Hans (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      By analyzing a set of organic π radicals, we demonstrate that zero-point vibrational corrections give significant contributions to carbon hyperfine coupling constants, in one case even inducing a sign reversal for the coupling constant. We discuss the implications of these findings for the computational analysis of electron paramagnetic spectra based on hyperfine coupling constants evaluated at the ...

    • MabCent: Arctic marine bioprospecting in Norway 

      Svenson, Johan (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The deep waters surrounding the coastline of the northern parts of Norway represent an exciting biotope for marine exploration. Dark and cold Arctic water generates a hostile environment where the ability to adapt is crucial to survival. These waters are nonetheless bountiful and a diverse plethora of marine organisms thrive in these extreme conditions, many with the help of specialised ...

    • Ab initio studies of two pyrimidine derivatives as possible photo-switch systems 

      Csehi, András; Woywod, Clemens Joachim; Halász, Gábor J.; Vibok, Agnes (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The six lowest lying electronic singlet states of 8-(pyrimidine-2-yl)quinolin-ol and 2-(4-nitropyrimidine-2- yl)ethenol have been studied theoretically using the complete active space self-consistent-field (CASSCF) and Møller-Plesset second-order perturbation theory (MP2) methods. Both molecules can be viewed as consisting of a frame and a crane component. As a possible mechanism for the excited-state ...

    • Effect of donor–acceptor orientation on solvent-dependent three-photon activity in through-space charge-transfer systems – case study of [2,2]-paracyclophane derivatives 

      Alam, MD Mehboob; Chattopadhyaya, Mausumi; Chakrabarti, Swapan; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      We study the effect of donor–acceptor orientation on solvent-dependent three-photon transition probabilities (δ3PA) of representative through-space charge-transfer (TSCT) systems, namely, doubly positively charged [2,2]-paracyclophane derivatives. Our cubic response calculations reveal that the value of δ3PA may be as high as 106 a.u., which can further be increased by a specific orientation of the ...

    • Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory 

      Jagau, TC; Gauss, J; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and ...

    • A Pre-initialization Stage of Population-Based Bio-inspired Metaheuristics for Handling Expensive Optimization Problems 

      Muhammad Fuad, Muhammad Marwan (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      Metaheuristics are probabilistic optimization algorithms which are applicable to a wide range of optimization problems. Bio-inspired, also called nature-inspired, optimization algorithms are the most widely-known metaheuristics. The general scheme of bio-inspired algorithms consists in an initial stage of randomly generated solutions which evolve through search operations, for several generations, ...

    • When Optimization Is Just an Illusion 

      Muhammad Fuad, Muhammad Marwan (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      Bio-inspired optimization algorithms have been successfully applied to solve many problems in engineering, science, and economics. In computer science bio-inspired optimization has different applications in different domains such as software engineering, networks, data mining, and many others. However, some applications may not be appropriate or even correct. In this paper we study this phenomenon ...

    • Structural and thermodynamic insight into phenylalanine hydroxylase from the human pathogen Legionella pneumophila 

      Leiros, Hanna-Kirsti S.; Flydal, Marte Innselset; Martinez, Aurora (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      Phenylalanine hydroxylase from Legionella pneumophila (lpPAH) has a major functional role in the synthesis of the pigment pyomelanin, which is a potential virulence factor. We present here the crystal structure of lpPAH, which is a dimeric enzyme that shows high thermostability, with a midpoint denat- uration temperature of 79 ◦C, and low substrate affinity. The structure revealed a dimerization ...

    • Spin-rotation and NMR shielding constants in HCl 

      Jaszunski, Michal; Repisky, Michal; Demissie, Taye B.; Komorovsky, Stanislav; Malkin, Elena; Ruud, Kenneth; Garbacz, Piotr; Jackowski, Karol; Makulski, W (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of 1H35Cl are CCl =−53.914 ...

    • Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method 

      Shiozaki, Toru; Woywod, Clemens Joachim; Werner, Hans-Joachim (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      We demonstrate that the recently developed extended multi-state complete active space second-order perturbation theory (XMS-CASPT2) [Shiozaki et al., J. Chem. Phys., 2011, 135, 081106] provides qualitatively correct potential energy surfaces for low-lying excited singlet states of pyrazine, while the potential energy surfaces of the standard MS-CASPT2 methods are ill-behaved near the crossing ...

    • Perturbed atoms in molecules and solids:the PATMOS model 

      Røeggen, Inge; Gao, Bin (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      A new computational method for electronic-structure studies of molecules and solids is presented. The key element in the new model – denoted the perturbed atoms in molecules and solids model – is the concept of a perturbed atom in a complex. The basic approximation of the new model is unrestricted Hartree Fock (UHF). The UHF orbitals are localized by the Edmiston-Ruedenberg procedure. The perturbed ...

    • A really close look at molecules 

      Svenson, Johan (Journal article; Tidsskriftartikkel, 2013)
      With a “magnifying glass”, a highly sophisticated atomic force microscope (AFM) scientists have recently developed a technique that allows single molecule visualization with atomic resolution.