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593 Newest Publications in journal of physical chemistry a

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Reactivity of Hydrated Monovalent First Row Transition Metal Ions [M(H2O)n]+, M = Cr, Mn, Fe, Co, Ni, Cu, and Zn, n < 50, Toward Acetonitrile

21-May-2015 | Ina Herber; Wai-Kit Tang; Ho-Yin Wong; Tim-Wai Lam; Chi-Kit Siu; Martin K. Beyer, Journal of Physical Chemistry A, 2015

Reactions of [M(H2O)n]+, M = Cr, Mn, Fe, Co, Ni, Cu, and Zn, n < 50, with CH3CN are studied in the gas phase by Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry. Sequential uptake of 4–6 acetonitrile molecules is observed for all metals. Rate constants show a weak dependence ...

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Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

18-May-2015 | Ye Mei; Andrew C. Simmonett; Frank C. Pickard, IV; Robert A. DiStasio, Jr.; Bernard R. Brooks; Yihan Shao, Journal of Physical Chemistry A, 2015

In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed using the finite-difference method for 21 small molecules, using density functional theory. ...

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Theoretical Study of Decomposition of Methanediol in Aqueous Solution

14-May-2015 | Satoshi Inaba, Journal of Physical Chemistry A, 2015

Methanediol is a product of the hydration of formaldehyde and is more abundant than formaldehyde in aqueous solution. We carried out a number of quantum chemical simulations to study the decomposition of methanediol in aqueous solution. The decomposition of a methanediol proceeds by transferring ...

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Tilt Behavior of an Octa-Peptide Nanotube in POPE and Affects on the Transport Characteristics of Channel Water

07-May-2015 | Yi Yu; Jianfen Fan; Xiliang Yan; Jian Xu; Mingming Zhang, Journal of Physical Chemistry A, 2015

MD simulations have been carried out for studying the tilt behaviors of the 8 × (WL)4-CPNT embedded in the POPE bilayer in a water environment and under an anhydrous condition, respectively. Besides, the dependences of the transport characteristics of channel water on the extent of the CPNT tilt ...

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Subfemtosecond Quantum Nuclear Dynamics in Water Isotopomers

07-May-2015 | B. Jayachander Rao; A. J. C. Varandas, Journal of Physical Chemistry A, 2015

Subfemtosecond quantum dynamics studies of all water isotopomers in the X̃ 2B1 and à 2A1 electronic states of the cation formed by Franck–Condon ionization of the neutral ground electronic state are reported. Using the ratio of the autocorrelation functions for the isotopomers as obtained from ...

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Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore

06-May-2015 | F. Fernández García-Prieto; M. A. Aguilar; I. Fdez. Galván; A. Muñoz-Losa; F. J. Olivares del Valle; M. L. Sánchez; ..., Journal of Physical Chemistry A, 2015

Solvent effects on the UV–vis absorption spectra and molecular properties of four models of the photoactive yellow protein (PYP) chromophore have been studied with ASEP/MD, a sequential quantum mechanics/molecular mechanics method. The anionic trans-p-coumaric acid (pCA–), thioacid (pCTA–), ...

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Lithium Ion–Water Clusters in Strong Electric Fields: A Quantum Chemical Study

05-May-2015 | Christopher D. Daub; Per-Olof Åstrand; Fernando Bresme, Journal of Physical Chemistry A, 2015

We use density functional theory to investigate the impact that strong electric fields have on the structure and energetics of small lithium ion–water clusters, Li+·nH2O, with n = 4 or 6. We find that electric field strengths of ∼0.5 V/Å are sufficient to break the symmetry of the n = 4 ...

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Photolysis of Nitric Acid at 308 nm in the Absence and in the Presence of Water Vapor

04-May-2015 | Lei Zhu; Manuvesh Sangwan; Li Huang; Juan Du; Liang T. Chu, Journal of Physical Chemistry A, 2015

We have re-examined the NOx channels from the 308 nm gas-phase photolysis of nitric acid (HNO3) by using excimer laser photolysis combined with cavity ring-down spectroscopy. The photolysis products were monitored in the 552–560 and 640–648 nm regions. Direct comparison of the photolysis product ...

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Electric Deflection of Middle-Size Ammonia Clusters Containing (e–, Na+) Pairs

27-Apr-2015 | Álvaro Carrera; Ernesto Marceca, Journal of Physical Chemistry A, 2015

Effective polarizabilities of Na(NH3)n (n = 8–27) clusters were measured by electric deflection as a function of the particle size. A significant field-induced shift of the beam intensity profile without the occurrence of broadening revealed that the clusters behave as liquidlike polar objects in ...

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Mechanism of Co–C Bond Photolysis in Methylcobalamin: Influence of Axial Base

17-Apr-2015 | Piotr Lodowski; Maria Jaworska; Brady D. Garabato; Pawel M. Kozlowski, Journal of Physical Chemistry A, 2015

A mechanism of Co–C bond photolysis in the base-off form of the methylcobalamin cofactor (MeCbl) and the influence of its axial base on Co–C bond photodissociation has been investigated by time-dependent density functional theory (TD-DFT). At low pH, the MeCbl cofactor adopts the base-off form in ...

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