The Journal of Chemical Physics Impact Factor & Information

Publisher: American Institute of Physics, American Institute of Physics

Journal description

The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.

Current impact factor: 3.12

Impact Factor Rankings

2015 Impact Factor Available summer 2015
2013 / 2014 Impact Factor 3.122
2012 Impact Factor 3.164
2011 Impact Factor 3.333
2010 Impact Factor 2.92
2009 Impact Factor 3.093
2008 Impact Factor 3.149
2007 Impact Factor 3.044
2006 Impact Factor 3.166
2005 Impact Factor 3.138
2004 Impact Factor 3.105
2003 Impact Factor 2.95
2002 Impact Factor 2.998
2001 Impact Factor 3.147
2000 Impact Factor 3.301
1999 Impact Factor 3.289
1998 Impact Factor 3.147
1997 Impact Factor 3.247
1996 Impact Factor 3.516
1995 Impact Factor 3.61
1994 Impact Factor 3.635
1993 Impact Factor 3.615
1992 Impact Factor 3.433

Impact factor over time

Impact factor
Year

Additional details

5-year impact 3.18
Cited half-life 0.00
Immediacy index 0.71
Eigenfactor 0.29
Article influence 1.02
Website Journal of Chemical Physics, The website
Other titles Journal of chemical physics (Online), Journal of chemical physics online
ISSN 1089-7690
OCLC 35131029
Material type Document, Periodical, Internet resource
Document type Internet Resource, Computer File, Journal / Magazine / Newspaper

Publisher details

American Institute of Physics

  • Pre-print
    • Author can archive a pre-print version
  • Post-print
    • Author can archive a post-print version
  • Conditions
    • Publishers version/PDF may be used on author's personal website or institutional website
    • Authors own version of final article on e-print servers
    • Must link to publisher version or journal home page
    • Publisher copyright and source must be acknowledged
    • NIH-funded articles are automatically deposited with PubMed Central with open access after 12 months
    • For Medical Physics see AAPM policy
    • This policy does not apply to Physics Today
    • Publisher last contacted on 27/09/2013
  • Classification
    ​ green

Publications in this journal

  • [Show abstract] [Hide abstract]
    ABSTRACT: In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
    The Journal of Chemical Physics 06/2015; 142(24):244103. DOI:10.1063/1.4922780
  • Heather J Kulik
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    ABSTRACT: Many people in the materials science and solid-state community are familiar with the acronym "DFT+U." For those less familiar, this technique uses ideas from model Hamiltonians that permit the description of both metals and insulators to address problems of electron over-delocalization in practical implementations of density functional theory (DFT). Exchange-correlation functionals in DFT are often described as belonging to a hierarchical "Jacob's ladder" of increasing accuracy in moving from local to non-local descriptions of exchange and correlation. DFT+U is not on this "ladder" but rather acts as an "elevator" because it systematically tunes relative energetics, typically on a localized subshell (e.g., d or f electrons), regardless of the underlying functional employed. However, this tuning is based on a metric of the local electron density of the subshells being addressed, thus necessitating physical or chemical or intuition about the system of interest. I will provide a brief overview of the history of how DFT+U came to be starting from the origin of the Hubbard and Anderson model Hamiltonians. This history lesson is necessary because it permits us to make the connections between the "Hubbard U" and fundamental outstanding challenges in electronic structure theory, and it helps to explain why this method is so widely applied to transition-metal oxides and organometallic complexes alike.
    The Journal of Chemical Physics 06/2015; 142(24):240901. DOI:10.1063/1.4922693
  • Xinli You, Mangesh I Chaudhari, Lawrence R Pratt, Noshir Pesika, Kalika M Aritakula, Steven W Rick
    The Journal of Chemical Physics 06/2015; 142(24):249902. DOI:10.1063/1.4923293
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    ABSTRACT: In this paper, a new theory is developed for the self-assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the low dimensional space results in orientationally ordered associated clusters. This local order enhances association due to a decrease in orientational entropy. Unlike bulk 3D fluids which are orientationally homogeneous, association in 1D necessitates the self-consistent calculation of the orientational distribution function. To test the new theory, Monte Carlo simulations are performed and the theory is found to be accurate. It is also shown that the traditional treatment in first order perturbation theory fails to accurately describe this system. The theory developed in this paper may be used as a tool to study hydrogen bonding of molecules in 1D zeolites as well as the hydrogen bonding of molecules in carbon nanotubes.
    The Journal of Chemical Physics 06/2015; 142(23):234906. DOI:10.1063/1.4922547
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    ABSTRACT: The use of hexagonal boron nitride (h-BN) in microfluidic and nanofluidic applications requires a fundamental understanding of the interaction between water and the h-BN surface. A crucial component of the interaction is the binding energy, which is sensitive to the treatment of electron correlation. In this work, we use state of the art quantum Monte Carlo and quantum chemistry techniques to compute the binding energy. Compared to high-level many-body theory, we found that the second-order Møller-Plesset perturbation theory captures the interaction accurately and can thus be used to develop force field parameters between h-BN and water for use in atomic scale simulations. On the contrary, density functional theory with standard dispersion corrections tends to overestimate the binding energy by approximately 75%.
    The Journal of Chemical Physics 06/2015; 142(23):234702. DOI:10.1063/1.4922491
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    ABSTRACT: Multideterminant wavefunctions, while having a long history in quantum chemistry, are increasingly being used in highly accurate quantum Monte Carlo calculations. Since the accuracy of QMC is ultimately limited by the quality of the trial wavefunction, multi-Slater determinants wavefunctions offer an attractive alternative to Slater-Jastrow and more sophisticated wavefunction ansatz for several reasons. They can be efficiently calculated, straightforwardly optimized, and systematically improved by increasing the number of included determinants. In spite of their potential, however, the convergence properties of multi-Slater determinant wavefunctions with respect to orbital set choice and excited determinant selection are poorly understood, which hinders the application of these wavefunctions to large systems and solids. In this paper, by performing QMC calculations on the equilibrium and stretched carbon dimer, we find that convergence of the recovered correlation energy with respect to number of determinants can depend quite strongly on basis set and determinant selection methods, especially where there is strong correlation. We demonstrate that properly chosen orbital sets and determinant selection techniques from quantum chemistry methods can dramatically reduce the required number of determinants (and thus the computational cost) to reach a given accuracy, which we argue shows clear need for an automatic QMC-only method for selecting determinants and generating optimal orbital sets.
    The Journal of Chemical Physics 06/2015; 142(23):234103. DOI:10.1063/1.4921984
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    ABSTRACT: The charge-transfer-to-solvent dynamics (CTTS) and excited state relaxation mechanism of the solvated electron in methanol are studied by time-resolved photoelectron spectroscopy on a liquid methanol microjet by means of two-pulse and three-pulse experiments. In the two-pulse experiment, CTTS excitation is followed by a probe photoejection pulse. The resulting time-evolving photoelectron spectrum reveals multiple time scales characteristic of relaxation and geminate recombination of the initially generated electron which are consistent with prior results from transient absorption. In the three-pulse experiment, the relaxation dynamics of the solvated electron following electronic excitation are measured. The internal conversion lifetime of the excited electron is found to be 130 ± 40 fs, in agreement with extrapolated results from clusters and the non-adiabatic relaxation mechanism.
    The Journal of Chemical Physics 06/2015; 142(23):234501. DOI:10.1063/1.4922441
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    ABSTRACT: We analyze the resonant variation of the optical reflection on an infiltrated artificial opal made of transparent nanospheres. The resonant infiltration is considered as a perturbation in the frame of a previously described one-dimensional model based upon a stratified effective index. We show that for a thin slice of resonant medium, the resonant response oscillates with the position of this slice. We derive that for adequate conditions of incidence angle, this spatially oscillating behavior matches the geometrical periodicity of the opal and hence the related density of resonant infiltration. Close to these matching conditions, the resonant response of the global infiltration varies sharply in amplitude and shape with the incidence angle and polarization. The corresponding resonant reflection originates from a rather deep infiltration, up to several wavelengths or layers of spheres. Finally, we discuss the relationship between the present predictions and our previous observations on an opal infiltrated with a resonant vapor.
    The Journal of Chemical Physics 06/2015; 142(23):234706. DOI:10.1063/1.4922614
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    ABSTRACT: Using rare event simulation techniques, we calculated DNA denaturation rate constants for a range of sequences and temperatures for the Peyrard-Bishop-Dauxois (PBD) model with two different parameter sets. We studied a larger variety of sequences compared to previous studies that only consider DNA homopolymers and DNA sequences containing an equal amount of weak AT- and strong GC-base pairs. Our results show that, contrary to previous findings, an even distribution of the strong GC-base pairs does not always result in the fastest possible denaturation. In addition, we applied an adaptation of the PBD model to study hairpin denaturation for which experimental data are available. This is the first quantitative study in which dynamical results from the mesoscopic PBD model have been compared with experiments. Our results show that present parameterized models, although giving good results regarding thermodynamic properties, overestimate denaturation rates by orders of magnitude. We believe that our dynamical approach is, therefore, an important tool for verifying DNA models and for developing next generation models that have higher predictive power than present ones.
    The Journal of Chemical Physics 06/2015; 142(23):235101. DOI:10.1063/1.4922519
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    ABSTRACT: We present calculated structural and optical properties of molecular cadmium chalcogenide nonstoichiometric clusters with a size range of less than 1 nm to more than 2 nm with well-defined chemical compositions and structures in comparison to experimental characterization and previous theoretical work. A unified treatment of these clusters to obtain a fundamental understanding of the size, ligand, and solvation effects on their optical properties has not been heretofore presented. The clusters belong to three topological classes, specifically supertetrahedral (Tn), penta-supertetrahedral (Pn), and capped supertetrahedral (Cn), where n is the number of metal layers in each cluster. The tetrahedrally shaped Tn clusters examined in this work are Cd(ER)4 (2-) (T1), Cd4(ER)10 (2-) (T2), and Cd10E4 (')(ER)16 (4-) (T3), where R is an organic group, E and E' are chalcogen atoms (sulfur or selenium). The first member of the Pn series considered is M8E'(ER)16 (2-). For the Cn series, we consider the first three members, M17E4 (')(ER)28 (2-), M32E14 (')(ER)36L4, and M54E32 (')(ER)48L4 (4-) (L = neutral ligand). Mixed ligand clusters with capping ER groups replaced by halogen or neutral ligands were also considered. Ligands and solvent were found to have a large influence on the color and intensity of the electronic absorption spectra of small clusters. Their effects are generally reduced with increasing cluster sizes. Blueshifts were observed for the first electronic transition with reduced size for both cadmium sulfide and cadmium selenide series. Due to weakly absorbing and forbidden transitions underlying the one-photon spectra, more care is needed in interpreting the quantum confinement from the clusters' lowest-energy absorption bands.
    The Journal of Chemical Physics 06/2015; 142(23):234305. DOI:10.1063/1.4922320
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    ABSTRACT: We report an abnormal difference of low-temperature mobility of left-twisted and right-twisted conformations of roto symmetric molecules C6H12N2 (dabco) located in the same positions in crystal Zn2(C8H4O4)2⋅C6H12N2. The difference between (1)H NMR (Nuclear Magnetic Resonance) spin-relaxation data for left-twisted and right-twisted molecules reaches ∼3 × 10(3) times at 8 K and tends to grow at lower temperatures. We argue that taking into account four-component relativistic Dirac wave functions in the vicinity of the nodal plane of dabco molecules and vacuum fluctuations due to virtual particle-antiparticle pairs can explain the changes which C6H12N2 conformations undergo at low temperatures.
    The Journal of Chemical Physics 06/2015; 142(23):234302. DOI:10.1063/1.4922542
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    ABSTRACT: We observe the weak S0 → S2 transitions of the T-shaped benzene dimers (Bz)2 and (Bz-d6)2 about 250 cm(-1) and 220 cm(-1) above their respective S0 → S1 electronic origins using two-color resonant two-photon ionization spectroscopy. Spin-component scaled (SCS) second-order approximate coupled-cluster (CC2) calculations predict that for the tipped T-shaped geometry, the S0 → S2 electronic oscillator strength fel(S2) is ∼10 times smaller than fel(S1) and the S2 state lies ∼240 cm(-1) above S1, in excellent agreement with experiment. The S0 → S1 (ππ(∗)) transition is mainly localized on the "stem" benzene, with a minor stem → cap charge-transfer contribution; the S0 → S2 transition is mainly localized on the "cap" benzene. The orbitals, electronic oscillator strengths fel(S1) and fel(S2), and transition frequencies depend strongly on the tipping angle ω between the two Bz moieties. The SCS-CC2 calculated S1 and S2 excitation energies at different T-shaped, stacked-parallel and parallel-displaced stationary points of the (Bz)2 ground-state surface allow to construct approximate S1 and S2 potential energy surfaces and reveal their relation to the "excimer" states at the stacked-parallel geometry. The fel(S1) and fel(S2) transition dipole moments at the C2v-symmetric T-shape, parallel-displaced and stacked-parallel geometries are either zero or ∼10 times smaller than at the tipped T-shaped geometry. This unusual property of the S0 → S1 and S0 → S2 transition-dipole moment surfaces of (Bz)2 restricts its observation by electronic spectroscopy to the tipped and tilted T-shaped geometries; the other ground-state geometries are impossible or extremely difficult to observe. The S0 → S1/S2 spectra of (Bz)2 are compared to those of imidazole ⋅ (Bz)2, which has a rigid triangular structure with a tilted (Bz)2 subunit. The S0 → S1/ S2 transitions of imidazole-(benzene)2 lie at similar energies as those of (Bz)2, confirming our assignment of the (Bz)2 S0 → S2 transition.
    The Journal of Chemical Physics 06/2015; 142(23):234306. DOI:10.1063/1.4922608
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    ABSTRACT: Recent studies of saccharides' peculiar anti-freezing and anti-dehydration properties point to a close association with their strong hydration capability and destructuring effect on the hydrogen bond (HB) network of bulk water. The underlying mechanisms are, however, not well understood. In this respect, examination of the complex dielectric constants of saccharide aqueous solutions, especially over a broadband frequency region, should provide interesting insights into these properties, since the dielectric responses reflect corresponding dynamics over the time scales measured. In order to do this, the complex dielectric constants of glucose solutions between 0.5 GHz and 12 THz (from the microwave to the far-infrared region) were measured. We then performed analysis procedures on this broadband spectrum by decomposing it into four Debye and two Lorentz functions, with particular attention being paid to the β relaxation (glucose tumbling), δ relaxation (rotational polarization of the hydrated water), slow relaxation (reorientation of the HB network water), fast relaxation (rotation of the non-HB water), and intermolecular stretching vibration (hindered translation of water). On the basis of this analysis, we revealed that the hydrated water surrounding the glucose molecules exhibits a mono-modal relaxational dispersion with 2-3 times slower relaxation times than unperturbed bulk water and with a hydration number of around 20. Furthermore, other species of water with distorted tetrahedral HB water structures, as well as increases in the relative proportion of non-HB water molecules which have a faster relaxation time and are not a part of the surrounding bulk water HB network, was found in the vicinity of the glucose molecules. These clearly point to the HB destructuring effect of saccharide solutes in aqueous solution. The results, as a whole, provide a detailed picture of glucose-water and water-water interactions in the vicinity of the glucose molecules at various time scales from sub-picosecond to hundreds of picoseconds.
    The Journal of Chemical Physics 06/2015; 142(23):234504. DOI:10.1063/1.4922482
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    ABSTRACT: We have studied the (quinoline-CO2)(-) anionic complex by a combination of mass spectrometry, anion photoelectron spectroscopy, and density functional theory calculations. The (quinoline-CO2)(-) anionic complex has much in common with previously studied (N-heterocycle-CO2)(-) anionic complexes both in terms of geometric structure and covalent bonding character. Unlike the previously studied N-heterocycles, however, quinoline has a positive electron affinity, and this provided a pathway for determining the binding energy of CO2 in the (quinoline-CO2)(-) anionic complex. From the theoretical calculations, we found CO2 to be bound within the (quinoline-CO2)(-) anionic complex by 0.6 eV. We also showed that the excess electron is delocalized over the entire molecular framework. It is likely that the CO2 binding energies and excess electron delocalization profiles of the previously studied (N-heterocycle-CO2)(-) anionic complexes are quite similar to that of the (quinoline-CO2)(-) anionic complex. This class of complexes may have a role to play in CO2 activation and/or sequestration.
    The Journal of Chemical Physics 06/2015; 142(23):234307. DOI:10.1063/1.4922652
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    ABSTRACT: We report MP2 and Coupled Cluster Singles, Doubles, and perturbative Triples [CCSD(T)] binding energies with basis sets up to pentuple zeta quality for the (H2O)m=2-6,8 water clusters. Our best CCSD(T)/Complete Basis Set (CBS) estimates are -4.99 ± 0.04 kcal/mol (dimer), -15.8 ± 0.1 kcal/mol (trimer), -27.4 ± 0.1 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D2d octamer), and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (De) and basis set superposition error-corrected (De (CP)) binding energies recovered with respect to the CBS limit falls into a narrow range on either sides of the CBS limit for each basis set for all clusters. In addition, this range decreases upon increasing the basis set. Relatively accurate estimates (within <0.5%) of the CBS limits can be obtained when using the "23, 13" (for the AVDZ set) or the "12, 12" (for the AVTZ, AVQZ, and AV5Z sets) mixing ratio between De and De (CP). These mixing rations are determined via a least-mean-squares approach from a dataset that encompasses clusters of various sizes. Based on those findings, we propose an accurate and efficient computational protocol that can be presently used to estimate accurate binding energies of water clusters containing up to 30 molecules (for CCSD(T)) and up to 100 molecules (for MP2).
    The Journal of Chemical Physics 06/2015; 142(23):234303. DOI:10.1063/1.4922262