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Chemical Science
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June 14, 2021
Accurate prediction of chemical shifts for aqueous protein structure on "Real World" data
Jie Li, Kochise C Bennett, Yuchen Liu, et al.
The Journal of Physical Chemistry Letters
|
October 10, 2022
Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States
Kevin Carter-Fenk, Leonardo A Cunha, Juan E Arias-Martinez, et al.
The Journal of Chemical Physics
|
November 2, 2023
Fantastical excited state optimized structures and where to find them
Justin J Talbot, Juan E Arias-Martinez, Stephen J Cotton, et al.
The Journal of Chemical Physics
|
October 24, 2024
A static quantum embedding scheme based on coupled cluster theory
Avijit Shee, Fabian M Faulstich, K Birgitta Whaley, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 9, 2020
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
Yuezhi Mao, Daniel S Levine, Matthias Loipersberger, et al.
Angewandte Chemie (International Ed. in English)
|
March 9, 2022
Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene Complex
Zeng Rong Wong, Tim K Schramm, Matthias Loipersberger, et al.
The Journal of Physical Chemistry. A
|
March 12, 2011
A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory
Daniel S Lambrecht, Kai Brandhorst, William H Miller, et al.
Journal of Chemical Theory and Computation
|
September 4, 2025
Optimized Auxiliary Functions for Robust Mitigation of Finite-Size Errors in Periodic Hybrid Density Functional Theory
Stephen Jon Quiton, Juan D F Pottecher, Xin Xing, et al.
The Journal of Physical Chemistry. A
|
March 6, 2008
Semiempirical double-hybrid density functional with improved description of long-range correlation
Tobias Benighaus, Robert A DiStasio, Rohini C Lochan, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
October 1, 1996
Direct evidence for modified solvent structure within the hydration shell of a hydrophobic amino acid
A Pertsemlidis, A M Saxena, A K Soper, et al.
Page
of 63
Search research articles
Search
Showing results (441-450 of 626) with videos related to
Sort By:
Page
of 63
Chemical Science
|
June 14, 2021
Accurate prediction of chemical shifts for aqueous protein structure on "Real World" data
Jie Li, Kochise C Bennett, Yuchen Liu, et al.
The Journal of Physical Chemistry Letters
|
October 10, 2022
Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States
Kevin Carter-Fenk, Leonardo A Cunha, Juan E Arias-Martinez, et al.
The Journal of Chemical Physics
|
November 2, 2023
Fantastical excited state optimized structures and where to find them
Justin J Talbot, Juan E Arias-Martinez, Stephen J Cotton, et al.
The Journal of Chemical Physics
|
October 24, 2024
A static quantum embedding scheme based on coupled cluster theory
Avijit Shee, Fabian M Faulstich, K Birgitta Whaley, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 9, 2020
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
Yuezhi Mao, Daniel S Levine, Matthias Loipersberger, et al.
Angewandte Chemie (International Ed. in English)
|
March 9, 2022
Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene Complex
Zeng Rong Wong, Tim K Schramm, Matthias Loipersberger, et al.
The Journal of Physical Chemistry. A
|
March 12, 2011
A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory
Daniel S Lambrecht, Kai Brandhorst, William H Miller, et al.
Journal of Chemical Theory and Computation
|
September 4, 2025
Optimized Auxiliary Functions for Robust Mitigation of Finite-Size Errors in Periodic Hybrid Density Functional Theory
Stephen Jon Quiton, Juan D F Pottecher, Xin Xing, et al.
The Journal of Physical Chemistry. A
|
March 6, 2008
Semiempirical double-hybrid density functional with improved description of long-range correlation
Tobias Benighaus, Robert A DiStasio, Rohini C Lochan, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
October 1, 1996
Direct evidence for modified solvent structure within the hydration shell of a hydrophobic amino acid
A Pertsemlidis, A M Saxena, A K Soper, et al.
Page
of 63