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Solution of the Dirac equation using the Rayleigh-Ritz method: Flexible basis coupling large and small components. Results for one-electron systems.
Bağcı A, Hoggan PE. Bağcı A, et al. Phys Rev E. 2016 Jul;94(1-1):013302. doi: 10.1103/PhysRevE.94.013302. Epub 2016 Jul 6. Phys Rev E. 2016. PMID: 27575231
An algebraic solution of the Dirac equation is reinvestigated. Slater-type spinor orbitals and their corresponding system of differential equations are defined in two- and four-component formalism. ...
An algebraic solution of the Dirac equation is reinvestigated. Slater-type spinor orbitals and their corresponding system of differen …
Carbon isotope fractionation during aerobic biodegradation of trichloroethene by Burkholderia cepacia G4: a tool to map degradation mechanisms.
Barth JA, Slater G, Schüth C, Bill M, Downey A, Larkin M, Kalin RM. Barth JA, et al. Appl Environ Microbiol. 2002 Apr;68(4):1728-34. doi: 10.1128/AEM.68.4.1728-1734.2002. Appl Environ Microbiol. 2002. PMID: 11916690 Free PMC article.
Despite these strong isotope shifts, we found a largely uniform isotope fractionation. The latter is expressed with a Rayleigh enrichment factor, epsilon, and was -18.2 when all experiments were grouped to a common point of 42.8% TCE remaining. ...
Despite these strong isotope shifts, we found a largely uniform isotope fractionation. The latter is expressed with a Rayleigh enrich …
Variability in carbon isotopic fractionation during biodegradation of chlorinated ethenes: implications for field applications.
Slater GF, Lollar BS, Sleep BE, Edwards EA. Slater GF, et al. Environ Sci Technol. 2001 Mar 1;35(5):901-7. doi: 10.1021/es001583f. Environ Sci Technol. 2001. PMID: 11351533
Stable carbon isotopic analysis has the potential to assess biodegradation of chlorinated ethenes. Significant isotopic shifts, which can be described by Rayleigh enrichment factors, have been observed for the biodegradation of trichloroethlyene (TCE), cis-dichloroethylene …
Stable carbon isotopic analysis has the potential to assess biodegradation of chlorinated ethenes. Significant isotopic shifts, which can be …
On the large interelectronic distance behavior of the correlation factor for explicitly correlated wave functions.
Lesiuk M, Jeziorski B, Moszynski R. Lesiuk M, et al. J Chem Phys. 2013 Oct 7;139(13):134102. doi: 10.1063/1.4822045. J Chem Phys. 2013. PMID: 24116547
In this work, we investigate the optimal form of f(r12) on the example of the helium atom and helium-like ions and several well-motivated models of the wave function. Using the Rayleigh-Ritz variational principle, we derive a differential equation for f(r12) and solve it u …
In this work, we investigate the optimal form of f(r12) on the example of the helium atom and helium-like ions and several well-motivated mo …
Isotopic fractionation during reductive dechlorination of trichloroethene by zero-valent iron: influence of surface treatment.
Slater GF, Lollar BS, King RA, O'Hannesin S. Slater GF, et al. Chemosphere. 2002 Nov;49(6):587-96. doi: 10.1016/s0045-6535(02)00327-2. Chemosphere. 2002. PMID: 12430646
During reductive dechlorination of trichloroethene (TCE) by zero-valent iron, stable carbon isotopic values of residual TCE fractionate significantly and can be described by a Rayleigh model. This study investigated the effect of observed reaction rate, surface oxidation a …
During reductive dechlorination of trichloroethene (TCE) by zero-valent iron, stable carbon isotopic values of residual TCE fractionate sign …
Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles.
Hirata S. Hirata S. J Chem Phys. 2021 Sep 7;155(9):094106. doi: 10.1063/5.0061384. J Chem Phys. 2021. PMID: 34496596
A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in power series all thermodynamic functions on an equal footing. Algebraic recursions in the style of the Rayleigh-Schrodinger perturbation …
A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in pow …
Carbon isotope fractionation during reductive dechlorination of TCE in batch experiments with iron samples from reactive barriers.
Schüth C, Bill M, Barth JA, Slater GF, Kalin RM. Schüth C, et al. J Contam Hydrol. 2003 Oct;66(1-2):25-37. doi: 10.1016/S0169-7722(03)00026-3. J Contam Hydrol. 2003. PMID: 14516939
Reductive dechlorination of trichloroethene (TCE) by zero-valent iron produces a systematic enrichment of 13C in the remaining substrate that can be described using a Rayleigh model. In this study, fractionation factors for TCE dechlorination with iron samples from two per …
Reductive dechlorination of trichloroethene (TCE) by zero-valent iron produces a systematic enrichment of 13C in the remaining substrate tha …
Evaluation of isotopic enrichment factors for the biodegradation of chlorinated ethenes using a parameter estimation model: toward an improved quantification of biodegradation.
Morrill PL, Sleep BE, Slater GF, Edwards EA, Lollar BS. Morrill PL, et al. Environ Sci Technol. 2006 Jun 15;40(12):3886-92. doi: 10.1021/es051513e. Environ Sci Technol. 2006. PMID: 16830557
A model was developed to predict the concentrations of chlorinated ethenes and ethene during sequential reductive dechlorination of tetrachloroethene (PCE) from stable carbon isotope values using Rayleigh model principles and specified isotopic enrichment factors for each …
A model was developed to predict the concentrations of chlorinated ethenes and ethene during sequential reductive dechlorination of tetrachl …