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Applied Science & Technology Full Text (H.W. Wilson)

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Spectroscopy of the electronic excited states of thioxophosphane, HPS, and of its deuterated species.

• Authors : Mehnen, B.; Linguerri, R.; Ben Yaghlane, S.

Subjects: MOLECULAR structure of phosphines; PHOSPHINES; EXCITED states

• Source: Journal of Chemical Physics; 10/28/2018, Vol. 149 Issue 16, pN.PAG-N.PAG, 11p, 1 Diagram, 4 Charts, 3 Graphs

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Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes.

• Authors : Scemama, Anthony; Benali, Anouar; Jacquemin, Denis

Subjects: QUANTUM Monte Carlo method; GROUND state (Quantum mechanics); ELECTRONIC structure

• Source: Journal of Chemical Physics; 7/21/2018, Vol. 149 Issue 3, pN.PAG-N.PAG, 8p, 4 Charts, 3 Graphs

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Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo.

• Authors : Archibald, R.; Krogel, J. T.; Kent, P. R. C.

Subjects: MOLECULAR shapes; GAUSSIAN processes; POTENTIAL energy surfaces

• Source: Journal of Chemical Physics; 10/28/2018, Vol. 149 Issue 16, pN.PAG-N.PAG, 8p, 1 Diagram, 3 Charts, 5 Graphs

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Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.

• Authors : Zhang, Shuai; Malone, Fionn D.; Morales, Miguel A.

Subjects: NICKEL oxide; MONTE Carlo method; MANY-body problem

• Source: Journal of Chemical Physics; 10/28/2018, Vol. 149 Issue 16, pN.PAG-N.PAG, 9p, 1 Chart, 5 Graphs

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Carl Friedrich Gauss.

• Authors : Pearson, John

Subjects: GAUSS, Carl Friedrich, 1777-1855; MATHEMATICIANS; ALGEBRAIC number theory

• Source: Carl Friedrich Gauss. 8/1/2017, p1-3. 2p.

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Improved method for generating exchange-correlation potentials from electronic wave functions.

• Authors : Ospadov, Egor; Ryabinkin, Ilya G.; Staroverov, Viktor N.

Subjects: ELECTRON waveguides; ITERATIVE methods (Mathematics); GAUSSIAN basis sets (Quantum mechanics)

• Source: Journal of Chemical Physics; 2017, Vol. 146 Issue 8, p1-8, 8p, 2 Charts, 6 Graphs

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The nature of the chemical bond in Be2+, Be2, Be2-, and Be3.

• Authors : Kalemos, Apostolos

Subjects: CHEMICAL bonds; GROUND state (Quantum mechanics); CHEMICAL species

• Source: Journal of Chemical Physics; 2016, Vol. 145 Issue 21, p1-13, 13p, 15 Diagrams, 2 Charts, 6 Graphs

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Investigating the ground-state rotamers of n-propylperoxy radical.

• Authors : Hoobler, Preston R.; Turney, Justin M.; Schaefer, Henry F.

Subjects: GROUND state (Quantum mechanics); CONFORMATIONAL isomers; RADICALS (Chemistry)

• Source: Journal of Chemical Physics; 2016, Vol. 145 Issue 17, p1-10, 10p, 3 Diagrams, 7 Charts

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Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel.

• Authors : Dixit, Anant; Ángyán, János G.; Rocca, Dario

Subjects: BASIS sets (Quantum mechanics); PLANE wavefronts; GROUND state (Quantum mechanics)

• Source: Journal of Chemical Physics; 2016, Vol. 145 Issue 10, p1-12, 12p, 2 Charts, 7 Graphs

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