Concept

Transition state

Related publications (156)

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Recent advances in algorithms and computational hardware have enabled the calculation of excited states with time-dependent density functional theory (TDDFT) for large systems of O(1000) atoms. Unfortunately, the aqueous charge transfer problem in TDDFT (w ...

American Chemical Society2013

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Berend Smit

Density functional calculations applying periodic boundary conditions have been performed to investigate adsorption and cracking of light alkanes (C 3-C 6) on zeolite H-ZSM-5. Intrinsic energy barriers were obtained from single-point calculations by applyi ...

American Chemical Society2012

A Spectroscopic and Computational Study of a Photoinduced Cross-Dehydrogenative Coupling Reaction of a Stable Semiquinone Radical

Chenyi Yi, Jakob Grilj, Eric Vauthey

Norrish-type-II reaction on a semiquinone radical: Stable semiquinone radicals serve as novel molecular platforms on which a Norrish-type-II photoreaction can be initiated. A detailed reaction scheme involving a 1,5-hydrogen transfer followed by a cyclizat ...

Wiley-V C H Verlag Gmbh2012

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

Matthew Wodrich, Daniel Filipe Dos Santos Alves Jana

A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides ...

American Chemical Society2012

Stark coefficients for highly excited rovibrational states of H2O

Thomas Rizzo, Oleg Boyarkine, Maxim Grechko, Oleg Aseev

Quantum beat spectroscopy is combined with triple-resonance vibrational overtone excitation to measure the Stark coefficients (SCs) of the water molecule for 28 rovibrational levels lying from 27 600 to 41 000 cm−1. These data provide a stringent test for ...

American Institute of Physics2012

Molecule-Dependent Plasmonic Enhancement of Fluorescence and Raman Scattering near Realistic Nanostructures

Olivier Martin, Andreas Kern

The enhancement of fluorescence and Raman scattering by plasmonic nanostructures is studied theoretically with special focus on the effects of the observed molecule's properties and the realistic geometry of the plasmonic nanostructure. Numerical experimen ...

Amer Chemical Soc2012

O-17 NMR and Density Functional Theory Study of the Dynamics of the Carboxylate Groups in DOTA Complexes of Lanthanides in Aqueous Solution

Lothar Helm

The rotation of the carboxylate groups in DOTA (DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate) complexes of several lanthanide ions and Sc3+ was investigated with density functional theory (DFT) calculations and with variable temperature O-17 ...

2012

Rotational barriers of biphenyls having heavy heteroatoms as ortho-substituents: experimental and theoretical determination of steric effects

The free energies of activation for the aryl-aryl rotation of 17 biphenyl derivatives, bearing a heavy heteroatom (S, Se, Te, P, Si, Sn) as ortho substituent, have been measured by variable temperature NMR. These numbers, so called B values, represent a me ...

2012

Femtosecond dynamics of the structural transition in mixed valence manganites

Paul Beaud

We investigate the structural response of charge and orbitally ordered (CO/OO) manganites to ultrafast optical excitation using optical reflectivity and x-ray diffraction as a probe. We study a La0.42Ca0.58MnO3 (LCMO) thin film and a La0.25Pr0.375Ca0.375Mn ...

American Physical Society2012

Measurement of gamma gamma* -> pi(0) transition form factor at Belle

Olivier Schneider, Yiming Li, Chao Wang, Tagir Aushev, Jun Yong Kim, Remi Léandre Albert Louvot, Ji Hyun Kim, Jing Li

We report a measurement of the process gamma gamma* -> pi(0) with a 759 fb(-1) data sample recorded with the Belle detector at the KEKB asymmetric-energy e(+)e(-) collider. The pion transition form factor, F(Q(2)), is measured for the kinematical region 4 ...

Amer Physical Soc2012

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