Perturbation Theory for the Fock-Dirac Density Matrix

McWeeny, R.

doi:10.1103/physrev.126.1028

Cited by 787 publications

(356 citation statements)

References 9 publications

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“…Anisotropies are accounted for by the numerical tensor elements (cf. Table 1 in Appendix B) α ii , which are generally determined to within five percent agreement from perturbation theory [25], simulation [26], and experiment [27].…”

Section: Collective Dipole Behavior In Dna and Enzyme Moleculesmentioning

confidence: 99%

Water Bridging Dynamics of Polymerase Chain Reaction in the Gauge Theory Paradigm of Quantum Fields

Montagnier¹,

Aïssa²,

Capolupo³

et al. 2017

Preprint

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Abstract:We discuss the role of water bridging the DNA-enzyme interaction by resorting to recent results showing that London dispersion forces between delocalized electrons of base pairs of DNA are responsible for the formation of dipole modes that can be recognized by Taq polymerase. We describe the dynamical origin of the high efficiency and precise targeting of Taq activity in PCR. The spatiotemporal distribution of interaction couplings, frequencies, amplitudes, and phase modulations comprise a pattern of fields instantiating the electromagnetic image of DNA in its water environment, which is what the polymerase enzyme actually recognizes at long range. The experimental realization of PCR amplification, achieved through replacement of the DNA template by the treatment of pure water with electromagnetic signals recorded from viral and bacterial DNA solutions, is found consistent with the gauge theory paradigm of quantum fields.

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Section: Collective Dipole Behavior In Dna and Enzyme Moleculesmentioning

confidence: 99%

Water Bridging Dynamics of Polymerase Chain Reaction in the Gauge Theory Paradigm of Quantum Fields

Montagnier¹,

Aïssa²,

Capolupo³

et al. 2017

Preprint

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“…[9][10][11][12][13] In order to obtain accurate enthalpies and free energies, we applied the complete basis set (CBS) method of Petterson and coworkers. With a HF/3-21G(d) structure optimization, CBS-4 begins by computing the zero pont energy, it then uses a large basis set SCF calculation as a base energy, and a MP2/6-31+G calculation with a CBS extrapolation to correct the energy through second order.…”

Section: Resultsmentioning

confidence: 99%

Computational Study on Spirocyclic Compounds as Energetic Materials (I)

Seok

2014

Bulletin of the Korean Chemical Society

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The molecular structures of 2,6-diaza-1, 3,5,7-tetraoxaspiro[3,3]heptane (1) and its dinitro derivative, 2,6-dinitro-2,6-diaza-1, 3,5,7-tetraoxaspiro[3,3]heptane (2), were fully optimized without symmetry constraints at HF/6-31G* level of theory. A bisected conformation with respect to the ring is preferred with a C 2 symmetric structure. The density of each molecule in the crystalline state was estimated to 1.12 and 2.36 g/cm 3 using PM3/ VSTO-3G calculations from the molecular volume. The heat of formation was calculated for two compounds at the CBS-4M level of theory. The detonation parameters were computed using the EXPLO5 software: D = 6282 m/s, P C-J = 127 kbar for compound 1, D = 7871 m/s, P C-J = 307 kbar for compound 2, and D = 6975 m/s, P C-J = 170 kbar for 60% compound 2 with 40% TNT. Specific impulse of compound 1 in aluminized formulation when used as monopropellants was very similar to that of the conventional ammonium perchlorate in the same formulation of aluminum.

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“…For prediction of 1 HNMR chemical shift of the enolic proton, NMR calculations were applied using gauge independent atomic orbital (GIAO) method [29][30] at the B3LYP/6-311++G** level of theory. The predicted 1 H chemical shifts are derived from δ =σ o −σ.…”

Section: Methodsmentioning

confidence: 99%

Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study)

Darugar¹,

Vakili²,

Tayyari³

et al. 2017

Orient. J. Chem

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Conformational stability, equilibrium constant between two stable cis-enol forms, and intramolecular hydrogen bonding (IHB) of benzoylacetone (BA) and p-substituted benzoylacetone (X-BA), where X=NO 2 , OCH 3 , CH 3 , OH, CF 3 , Cl, F, and NH 2 , have been investigated by means of density functional theory (DFT) calculations and compared with the reported experimental results. According to our calculations, the energy difference between the two stable chelated enol forms is negligible, about 0.35-1.1 kcal/mol ranges in the gas phase and different solvents. The electronic effects of p-substituted benzoylacetone on IHB strength were determined and established by NMR, IR spectra, geometry, and topological parameters with Hammett linear free energy relationships. Also, the linear correlation coefficients between σ p and selected parameters related to IHB strength, such as geometrical, topological parameters, IR and NMR spectroscopic data, and NBO results related to IHBs were considered. Good linear correlations between σ p and the mentioned parameters were obtained

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Perturbation Theory for the Fock-Dirac Density Matrix

Cited by 787 publications

References 9 publications

Water Bridging Dynamics of Polymerase Chain Reaction in the Gauge Theory Paradigm of Quantum Fields

Water Bridging Dynamics of Polymerase Chain Reaction in the Gauge Theory Paradigm of Quantum Fields

Computational Study on Spirocyclic Compounds as Energetic Materials (I)

Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study)

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