scispace - formally typeset
Search or ask a question
JournalISSN: 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
More filters
Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
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

Performance
Metrics
No. of papers from the Journal in previous years
YearPapers
2023185
2022393
2021262
2020293
2019216
2018180