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Magnetic Resonance in Chemistry : MRC
|
October 16, 2008
Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: the role of Pt 5d lone pairs
Jochen Autschbach, Shaohui Zheng
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
June 13, 2013
Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor-acceptor chromophores
Haitao Sun, Jochen Autschbach
Magnetic Resonance in Chemistry : MRC
|
September 15, 2006
Density functional computations of 99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects on fac-[Ru(CO)3I3]-
Jochen Autschbach, Shaohui Zheng
Inorganic Chemistry
|
July 28, 2012
Theoretical investigation of paramagnetic NMR shifts in transition metal acetylacetonato complexes: analysis of signs, magnitudes, and the role of the covalency of ligand-metal bonding
Ben Pritchard, Jochen Autschbach
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
July 16, 2010
Calculation of the vibrationally resolved, circularly polarized luminescence of d-camphorquinone and (S,S)-trans-beta-hydrindanone
Benjamin Pritchard, Jochen Autschbach
Chemical Reviews
|
June 9, 2005
Theoretical methods of potential use for studies of inorganic reaction mechanisms
Tom Ziegler, Jochen Autschbach
Accounts of Chemical Research
|
June 27, 2014
Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties
Jochen Autschbach, Monika Srebro
Journal of Chemical Theory and Computation
|
August 14, 2020
Quadrupolar NMR Relaxation of Aqueous <sup>127</sup>I<sup>-</sup>, <sup>131</sup>Xe, and <sup>133</sup>Cs<sup>+</sup>: A First-Principles Approach from Dynamics to Properties
Adam Philips, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
December 4, 2019
Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile
Adam Philips, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 21, 2015
Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange
Prakash Verma, Jochen Autschbach
Page
of 36
Search research articles
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Showing results (21-30 of 357) with videos related to
Sort By:
Page
of 36
Magnetic Resonance in Chemistry : MRC
|
October 16, 2008
Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: the role of Pt 5d lone pairs
Jochen Autschbach, Shaohui Zheng
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
June 13, 2013
Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor-acceptor chromophores
Haitao Sun, Jochen Autschbach
Magnetic Resonance in Chemistry : MRC
|
September 15, 2006
Density functional computations of 99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects on fac-[Ru(CO)3I3]-
Jochen Autschbach, Shaohui Zheng
Inorganic Chemistry
|
July 28, 2012
Theoretical investigation of paramagnetic NMR shifts in transition metal acetylacetonato complexes: analysis of signs, magnitudes, and the role of the covalency of ligand-metal bonding
Ben Pritchard, Jochen Autschbach
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
July 16, 2010
Calculation of the vibrationally resolved, circularly polarized luminescence of d-camphorquinone and (S,S)-trans-beta-hydrindanone
Benjamin Pritchard, Jochen Autschbach
Chemical Reviews
|
June 9, 2005
Theoretical methods of potential use for studies of inorganic reaction mechanisms
Tom Ziegler, Jochen Autschbach
Accounts of Chemical Research
|
June 27, 2014
Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties
Jochen Autschbach, Monika Srebro
Journal of Chemical Theory and Computation
|
August 14, 2020
Quadrupolar NMR Relaxation of Aqueous <sup>127</sup>I<sup>-</sup>, <sup>131</sup>Xe, and <sup>133</sup>Cs<sup>+</sup>: A First-Principles Approach from Dynamics to Properties
Adam Philips, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
December 4, 2019
Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile
Adam Philips, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 21, 2015
Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange
Prakash Verma, Jochen Autschbach
Page
of 36