Search research articles
Contact Us
Filters
Showing results (91-100 of 357) with videos related to
Page
of 36
Sort By:
The Journal of Chemical Physics
|
August 28, 2007
Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis
Aijun Ye, Serguei Patchkovskii, Jochen Autschbach
The Journal of Chemical Physics
|
May 27, 2009
Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation
Ajitha Devarajan, Alexander Gaenko, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 26, 2015
Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects
Jochen Autschbach, Daoling Peng, Markus Reiher
Journal of Chemical Theory and Computation
|
February 4, 2016
Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory
Zhongwei Hu, Jochen Autschbach, Lasse Jensen
The Journal of Physical Chemistry Letters
|
January 14, 2020
The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even Though It Appears Like a Free Ion in Nuclear Magnetic Resonance Experiments
Laura Abella, Adam Philips, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
December 22, 2020
<i>Ab initio</i> molecular dynamics study of sodium NMR chemical shifts in the methylamine solution of [Na<sup>+</sup> [2.2.2]cryptand Na<sup>-</sup>]
Laura Abella, Adam Philips, Jochen Autschbach
Journal of Molecular Modeling
|
May 27, 2019
Computational investigation of catalytic effects of CX<sub>3</sub>COOH (X = F,Cl,H) on the three-component cyclocondensation reaction
Yusif Abdullayev, Afsun Sudjaev, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
August 16, 2016
Computational prediction and analysis of the (27)Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths
Zackary Falls, Eva Zurek, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 25, 2015
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
Fredy Aquino, Ben Pritchard, Jochen Autschbach
The Journal of Chemical Physics
|
December 3, 2008
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling
Michael Seth, Tom Ziegler, Jochen Autschbach
Page
of 36
Search research articles
Search
Showing results (91-100 of 357) with videos related to
Sort By:
Page
of 36
The Journal of Chemical Physics
|
August 28, 2007
Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis
Aijun Ye, Serguei Patchkovskii, Jochen Autschbach
The Journal of Chemical Physics
|
May 27, 2009
Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation
Ajitha Devarajan, Alexander Gaenko, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 26, 2015
Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects
Jochen Autschbach, Daoling Peng, Markus Reiher
Journal of Chemical Theory and Computation
|
February 4, 2016
Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory
Zhongwei Hu, Jochen Autschbach, Lasse Jensen
The Journal of Physical Chemistry Letters
|
January 14, 2020
The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even Though It Appears Like a Free Ion in Nuclear Magnetic Resonance Experiments
Laura Abella, Adam Philips, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
December 22, 2020
<i>Ab initio</i> molecular dynamics study of sodium NMR chemical shifts in the methylamine solution of [Na<sup>+</sup> [2.2.2]cryptand Na<sup>-</sup>]
Laura Abella, Adam Philips, Jochen Autschbach
Journal of Molecular Modeling
|
May 27, 2019
Computational investigation of catalytic effects of CX<sub>3</sub>COOH (X = F,Cl,H) on the three-component cyclocondensation reaction
Yusif Abdullayev, Afsun Sudjaev, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
August 16, 2016
Computational prediction and analysis of the (27)Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths
Zackary Falls, Eva Zurek, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 25, 2015
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
Fredy Aquino, Ben Pritchard, Jochen Autschbach
The Journal of Chemical Physics
|
December 3, 2008
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling
Michael Seth, Tom Ziegler, Jochen Autschbach
Page
of 36