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Academic Journal

Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom.

Subjects: DENSITY functional theory; HELIUM atom; GAUSSIAN processes

  • Source: Journal of Chemical Education. Dec2014, Vol. 91 Issue 12, p2116-2123. 8p.

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Academic Journal

Introduction to Classical Density Functional Theory by a Computational Experiment.

Subjects: DENSITY functional theory; QUANTUM theory; NOBEL Prize in Chemistry

  • Source: Journal of Chemical Education. Dec2014, Vol. 91 Issue 12, p2112-2115. 4p.

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Academic Journal

Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise.

Subjects: PHOTOCHEMISTRY; DENSITY functional theory; CHEMISTRY students

  • Source: Journal of Chemical Education. Feb2016, Vol. 93 Issue 2, p292-298. 7p.

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Academic Journal

Understanding the Jahn--Teller Effect in Octahedral Transition-Metal Complexes: A Molecular Orbital View of the Mn(β-diketonato)3 Complex.

Subjects: JAHN-Teller effect; DENSITY functional theory; COMPLEX compounds

  • Source: Journal of Chemical Education. Dec2013, Vol. 90 Issue 12, p1692-1696. 5p.

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Academic Journal

Teaching theoretical physical chemistry: Density functional theory and the Taylor expansion of...

Subjects: PHYSICAL & theoretical chemistry

  • Source: Journal of Chemical Education. Jul98, Vol. 75 Issue 7, p858. 3/4p.

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Academic Journal

Walsh Diagrams: Molecular Orbital and Structure Computational Chemistry Exercise for Physical Chemistry.

Subjects: COMPUTATIONAL chemistry; HARTREE-Fock approximation; DENSITY functional theory

  • Source: Journal of Chemical Education. Jun2015, Vol. 92 Issue 6, p1040-1043. 4p.

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Academic Journal

The Heteronuclear Single-Quantum Correlation (HSQC) Experiment: Vectors versus Product Operators.

Subjects: QUANTUM correlations; MAGNETIZATION; NUCLEAR magnetic resonance

  • Source: Journal of Chemical Education. Mar2015, Vol. 92 Issue 3, p482-487. 6p.

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Academic Journal

Improving the Bandwidth Selection in Kernel Equating.

Subjects: EDUCATIONAL tests & measurements; KERNEL (Mathematics); DENSITY functional theory

  • Source: Journal of Educational Measurement. Sep2014, Vol. 51 Issue 3, p223-238. 16p.

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Academic Journal

Molecular Orbitals of NO, NO+, and NO-: A Computational Quantum Chemistry Experiment.

Subjects: MOLECULAR orbitals; NITRIC oxide; CHEMISTRY experiments

  • Source: Journal of Chemical Education. Jul2014, Vol. 91 Issue 7, p1064-1069. 6p.

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Review

Quantal Density Functional Theory.

Subjects: QUANTAL Density Functional Theory (Book); SAHNI, Viraht; DENSITY functionals

  • Source: Journal of Chemical Education. Oct2005, Vol. 82 Issue 10, p1476-1478. 3p.

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  • 1-10 of  29 results for ""Density Functional Theory""