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searching for Time-dependent density functional theory 13 found (70 total)

alternate case: time-dependent density functional theory

MADNESS (1,652 words) [view diff] exact match in snippet view article find links to article

(including analytic derivatives, response properties and time-dependent density functional theory with asymptotically corrected potentials ) as well as nuclear

TeraChem (846 words) [view diff] exact match in snippet view article find links to article

980, Titan X) Effective core potentials (and gradients) Time-dependent density functional theory Continuum solvation models (COSMO) 2012 TeraChem version

Rebecca Jockusch (130 words) [view diff] case mismatch in snippet view article find links to article

Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory // ChemPhysChem. — 2016. — August (vol. 17, iss. 19). —

Solar chemical (1,258 words) [view diff] exact match in snippet view article find links to article

researchers at Massachusetts Institute of Technology (MIT) used time-dependent density functional theory, which models systems at an atomic level, to design a system

Silvana Botti (433 words) [view diff] no match in snippet view article find links to article

first-principles methods for electronic excitations based on (time-dependent) density functional theory and many-body perturbation theory. She edited the book

Carol J. Burns (616 words) [view diff] exact match in snippet view article find links to article

using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory". Journal of the American Chemical Society. 131 (34): 12125–12136

John Perdew (1,217 words) [view diff] no match in snippet view article find links to article

Casida, Mark E. (14 August 2012). "Jacob's Ladder for Time-Dependent Density-Functional Theory: Some Rungs on the Way to Photochemical Heaven". Low-Lying

Nina Rohringer (539 words) [view diff] exact match in snippet view article find links to article

completed in 2005. Her dissertation was Quantitative test of time-dependent density functional theory: Two-electron systems in an external laser field. After

Madelung equations (1,971 words) [view diff] no match in snippet view article find links to article

ISSN 0031-8949. Tsekov, Roumen (2009). "Dissipative Time Dependent Density Functional Theory". International Journal of Theoretical Physics. 48 (9):

Surface hopping (2,438 words) [view diff] no match in snippet view article find links to article

(2007). "Trajectory surface hopping within linear response time-dependent density-functional theory". Physical Review Letters. 98 (2): 023001. Bibcode:2007PhRvL

Newton-X (2,241 words) [view diff] case mismatch in snippet view article find links to article

(Algebraic Diagrammatic Construction to Second Order), TDDFT (Time-Dependent Density Functional Theory), and TDA (Tamm-Dankov Approximation). In the case of MCSCF

Cycloparaphenylene (2,675 words) [view diff] case mismatch in snippet view article find links to article

Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory". The Journal of Physical Chemistry C. 113 (52): 21921–21927

Reiner Kümmel (2,359 words) [view diff] no match in snippet view article find links to article

pp. 7904–7915. O.-J. Wacker, R. Kümmel, E.K.U. Gross: Time dependent density functional theory for superconductors. In: Phys. Rev. Letters, Vol. 73, No