Journal•ISSN: 0301-0104
Chemical Physics
Elsevier BV
About: Chemical Physics is an academic journal published by Elsevier BV. The journal publishes majorly in the area(s): Excited state & Ab initio. It has an ISSN identifier of 0301-0104. Over the lifetime, 10811 publications have been published receiving 249494 citations.
Papers published on a yearly basis
Papers
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TL;DR: In this article, a method is presented which utilizes the calculation of the molecular electrostatic potential or the electric field at a discrete number of preselected points to evaluate the environmental effects of a solvent on the properties of a molecular system.
7,618 citations
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TL;DR: In this article, a density matrix formulation of the super-CI MCSCF method is presented, where the MC expansion is assumed to be complete in an active subset of the orbital space, and the corresponding CI problem is solved by a direct scheme using the unitary group approach.
3,120 citations
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TL;DR: In this article, the chain-of-spheres exchange (COSX) algorithm was proposed to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations.
1,813 citations
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TL;DR: In this article, the temperature dependence of positron lifetimes in both the brittle and plastic phases of trimethylacetic (pivalic) acid was examined using the positron lifetime technique.
1,640 citations
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TL;DR: In this paper, a method for obtaining the thermochemistry of the electrochemical water splitting process as a function of the bias directly from the electronic structure calculations was developed, and the binding energies of the different intermediates were linearly correlated for a number of metals.
1,298 citations