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7.920 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems

20.01.2017 | Masayoshi Nakano; Kotaro Fukuda; Soichi Ito; Hiroshi Matsui; Takanori Nagami; Shota Takamuku; Yasutaka Kitagawa; Ben ..., Journal of Physical Chemistry A, 2017

The diradical and ionic natures of open-shell singlet systems have been investigated using new definitions of the diradical and ionic characters as well as of their densities within the valence configuration interaction (VCI) model with two electrons in two active orbitals. The two-site symmetric ...

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Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers

20.01.2017 | Jan Kubelka; F. Matthias Bickelhaupt, Journal of Physical Chemistry A, 2017

Fundamental principles that determine chemical reactivity and reaction mechanisms are the very foundation of chemistry and many related fields of science. Bimolecular nucleophilic substitutions (SN2) are among the most common and therefore most important reaction types. In this report, we examine ...

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Multidimensional Large Amplitude Dynamics in the Pyridine–Water Complex

20.01.2017 | Rebecca B. Mackenzie; Christopher T. Dewberry; Ryan D. Cornelius; C. J. Smith; Kenneth R. Leopold, Journal of Physical Chemistry A, 2017

Aqueous pyridine plays an important role in a variety of catalytic processes aimed at harnessing solar energy. In this work, the pyridine–water interaction is studied by microwave spectroscopy and density functional theory calculations. Water forms a hydrogen bond to the nitrogen with the oxygen ...

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Characterization of Excimer Relaxation via Femtosecond Shortwave- and Mid-Infrared Spectroscopy

18.01.2017 | Catherine M. Mauck; Ryan M. Young; Michael R. Wasielewski, Journal of Physical Chemistry A, 2017

Excimer formation plays a significant role in trapping excitons within organic molecular solids. Covalent dimers of perylene-3,4:9,10-bis(dicarboximide) (PDI) are useful model systems for studying these processes as their intermolecular geometries can be precisely tuned. Using femtosecond ...

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Photochromic Mechanism of a Bridged Diarylethene: Combined Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

18.01.2017 | Ya-Ting Wang; Yuan-Jun Gao; Qian Wang; Ganglong Cui, Journal of Physical Chemistry A, 2017

Intramolecularly bridged diarylethenes exhibit improved photocyclization quantum yields because the anti-syn isomerization that originally suppresses photocyclization in classical diarylethenes is blocked. Experimentally, three possible channels have been proposed to interpret experimental ...

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Insights into the Thermal Eliminations and Photoeliminations of B,N-Heterocycles: A Theoretical Study

18.01.2017 | Wen-Jie Wu; Quan-Song Li; Ze-Sheng Li, Journal of Physical Chemistry A, 2017

Understanding the photochemistry of organoboron compounds is essential to expand optoelectronic applications. In this work, the complete active space self-consistent field (CASSCF) and its second-order perturbation (CASPT2) methods combining with density functional theory (DFT) have been employed ...

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Atomic-Level Structure Characterization of Biomass Pre- and Post-Lignin Treatment by Dynamic Nuclear Polarization-Enhanced Solid-State NMR

17.01.2017 | Frédéric A. Perras; Hao Luo; Ximing Zhang; Nathan S. Mosier; Marek Pruski; Mahdi M. Abu-Omar, Journal of Physical Chemistry A, 2017

Lignocellulosic biomass is a promising sustainable feedstock for the production of biofuels, biomaterials, and biospecialty chemicals. However, efficient utilization of biomass has been limited by our poor understanding of its molecular structure. Here, we report a dynamic nuclear polarization ...

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Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion−π Interactions

17.01.2017 | Jonathan Thirman; Martin Head-Gordon, Journal of Physical Chemistry A, 2017

Energy decomposition analysis (EDA) is a widely used tool for extracting physical and chemical insights from electronic structure calculations of intermolecular interactions, as well as for the development of advanced force fields for describing those interactions. Recently, the absolutely ...

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First-Principles Study of Molecular Clusters Formed by Nitric Acid and Ammonia

13.01.2017 | Jinfei Ling; Xunlei Ding; Zhenyu Li; Jinlong Yang, Journal of Physical Chemistry A, 2017

Molecular clusters formed by m nitric acid molecules and n ammonia molecules are studied with density functional theory. For smaller clusters with m, n ≤ 4, all possible combinations of m and n are considered, while for larger clusters in the 5 ≤ m, n ≤ 8 range we only consider the possibilities ...

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Combined Utilization of 1H NMR, IR, and Theoretical Calculations To Elucidate the Conformational Preferences of Some l-Histidine Derivatives

13.01.2017 | Carolyne B. Braga; Roberto Rittner, Journal of Physical Chemistry A, 2017

The conformational preferences of amino acids and their derivatives have been the subject of many investigations, because protein folding pathways that determine three-dimensional geometries are primarily restricted by the conformational space of each amino acid residue. Here we systematically ...

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