- Nonlocal kinetic energy functionals by functional integration. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):184107
- Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional ...
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- Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):185101
- An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distributi...
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- Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):184106
- Some of the exact conditions provided by the correlated orbital theory are employed to propose new non-empirical parameterizations for exchange-correlation functionals from Density Functional Theory ...
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- Communication: Symmetrical quasi-classical analysis of linear optical spectroscopy. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):181102
- The symmetrical quasi-classical approach for propagation of a many degree of freedom density matrix is explored in the context of computing linear spectra. Calculations on a simple two state model fo...
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- Telegraph noise in Markovian master equation for electron transport through molecular junctions. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):184108
- We present a theoretical approach to solve the Markovian master equation for quantum transport with stochastic telegraph noise. Considering probabilities as functionals of a random telegraph process,...
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- A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H2-HF. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):184301
- A full-dimensional ab initio potential energy surface for the H2-HF van der Waals complex was constructed by employing the coupled-cluster singles and doubles with noniterative inclusion of connected...
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- Effect of molecular conformations on the electronic transport in oxygen-substituted alkanethiol molecular junctions. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):184703
- The relationship between the molecular structure and the electronic transport properties of molecular junctions based on thiol-terminated oligoethers, which are obtained by replacing every third meth...
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- Vacuum ultraviolet photoionization cross section of the hydroxyl radical. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):184302
- The absolute photoionization spectrum of the hydroxyl (OH) radical from 12.513 to 14.213 eV was measured by multiplexed photoionization mass spectrometry with time-resolved radical kinetics. Tunable ...
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- Two-dimensional Fano lineshapes: Excited-state absorption contributions. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):184201
- Fano interferences in nanostructures are influenced by dissipation effects as well as many-body interactions. Two-dimensional coherent spectroscopies have just begun to be applied to these systems wh...
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- The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid water. [Journal Article]
- JCJ Chem Phys 2018 May 14; 148(18):184102
- The development of effective centroid potentials (ECPs) is explored with both the constrained-centroid and quasi-adiabatic force matching using liquid water as a test system. A trajectory integrated ...
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