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Frank Neese

Showing results (231-240 of 560) with videos related to

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Journal of Chemical Theory and Computation|February 6, 2019
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to DynamicsBernardo de Souza, Giliandro Farias, Frank Neese, et al.
The Journal of Chemical Physics|April 11, 2025
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction referenceYang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, et al.
The Journal of Chemical Physics|June 10, 2019
Efficient simulation of overtones and combination bands in resonant Raman spectraBernardo de Souza, Giliandro Farias, Frank Neese, et al.
Journal of the American Chemical Society|January 30, 2003
Noninnocence of the ligand glyoxal-bis(2-mercaptoanil). The electronic structures of [Fe(gma)]2, [Fe(gma)(py)] x py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)(n)] (n = 1, 2). Experimental and theoretical evidence for "excited state" coordinationPrasanta Ghosh, Eckhard Bill, Thomas Weyhermüller, et al.
The Journal of Physical Chemistry Letters|September 15, 2020
Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical TheoryLucas Lang, Enrico Ravera, Giacomo Parigi, et al.
The Journal of Chemical Physics|May 4, 2021
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldingsGeorgi L Stoychev, Alexander A Auer, Jürgen Gauss, et al.
Inorganic Chemistry|May 3, 2012
Magnetic circular dichroism spectrum of the molybdenum(V) complex [Mo(O)Cl3dppe]: C-term signs and intensities for multideterminant excited doublet statesAnne Westphal, Henning Broda, Philipp Kurz, et al.
European Journal of Biochemistry|February 22, 2002
Inactivation of the Na+-translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen speciesJulia Steuber, Michèle Rufibach, Günter Fritz, et al.
Journal of the American Chemical Society|January 11, 2019
Chemistry and Quantum Mechanics in 2019: Give Us Insight and NumbersFrank Neese, Mihail Atanasov, Giovanni Bistoni, et al.
Physical Chemistry Chemical Physics : PCCP|July 12, 2024
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensitiesChristina Roemelt, Sergey Peredkov, Frank Neese, et al.
Pageof 56

Showing results (231-240 of 560) with videos related to

Sort By:
Pageof 56
Journal of Chemical Theory and Computation|February 6, 2019
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to DynamicsBernardo de Souza, Giliandro Farias, Frank Neese, et al.
The Journal of Chemical Physics|April 11, 2025
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction referenceYang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, et al.
The Journal of Chemical Physics|June 10, 2019
Efficient simulation of overtones and combination bands in resonant Raman spectraBernardo de Souza, Giliandro Farias, Frank Neese, et al.
Journal of the American Chemical Society|January 30, 2003
Noninnocence of the ligand glyoxal-bis(2-mercaptoanil). The electronic structures of [Fe(gma)]2, [Fe(gma)(py)] x py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)(n)] (n = 1, 2). Experimental and theoretical evidence for "excited state" coordinationPrasanta Ghosh, Eckhard Bill, Thomas Weyhermüller, et al.
The Journal of Physical Chemistry Letters|September 15, 2020
Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical TheoryLucas Lang, Enrico Ravera, Giacomo Parigi, et al.
The Journal of Chemical Physics|May 4, 2021
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldingsGeorgi L Stoychev, Alexander A Auer, Jürgen Gauss, et al.
Inorganic Chemistry|May 3, 2012
Magnetic circular dichroism spectrum of the molybdenum(V) complex [Mo(O)Cl3dppe]: C-term signs and intensities for multideterminant excited doublet statesAnne Westphal, Henning Broda, Philipp Kurz, et al.
European Journal of Biochemistry|February 22, 2002
Inactivation of the Na+-translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen speciesJulia Steuber, Michèle Rufibach, Günter Fritz, et al.
Journal of the American Chemical Society|January 11, 2019
Chemistry and Quantum Mechanics in 2019: Give Us Insight and NumbersFrank Neese, Mihail Atanasov, Giovanni Bistoni, et al.
Physical Chemistry Chemical Physics : PCCP|July 12, 2024
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensitiesChristina Roemelt, Sergey Peredkov, Frank Neese, et al.
Pageof 56