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Head-Gordon

Showing results (511-520 of 626) with videos related to

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Science (New York, N.Y.)|September 8, 2018
Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growthK O Johansson, M P Head-Gordon, P E Schrader, et al.
The Journal of Chemical Physics|August 27, 2005
Decay behavior of least-squares coefficients in auxiliary basis expansionsP M W Gill, A T B Gilbert, S W Taylor, et al.
Angewandte Chemie (International Ed. in English)|July 22, 2014
Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separationAndreas W Hauser, Narbe Mardirossian, Julien A Panetier, et al.
Journal of Chemical Theory and Computation|April 24, 2026
An Improved Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory: Which Desirable Properties Are Compatible with Unconditional Size-Consistency and Optimized Chemical Accuracy?Yao Shen, Zhenling Wang, Linus Bjarne Dittmer, et al.
The Journal of Chemical Physics|April 8, 2017
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theoryValerio Vitale, Jacek Dziedzic, Alex Albaugh, et al.
Communications Physics|September 16, 2024
Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L<sub>2,3</sub>- edgesAndrew D Ross, Diptarka Hait, Valeriu Scutelnic, et al.
Journal of Chemical Theory and Computation|February 29, 2020
CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction MethodDaniel S Levine, Diptarka Hait, Norm M Tubman, et al.
Journal of Chemical Theory and Computation|August 16, 2023
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark DatasetTaehee Ko, Joseph P Heindel, Xingyi Guan, et al.
Inorganic Chemistry|May 28, 2020
Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO<sub>2</sub> Reduction: Key Roles for Intramolecular Interactions in CO<sub>2</sub> Binding and Proton TransferMatthias Loipersberger, David Z Zee, Julien A Panetier, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methodsDavid C Graham, Gregory J O Beran, Martin Head-Gordon, et al.
Pageof 63

Showing results (511-520 of 626) with videos related to

Sort By:
Pageof 63
Science (New York, N.Y.)|September 8, 2018
Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growthK O Johansson, M P Head-Gordon, P E Schrader, et al.
The Journal of Chemical Physics|August 27, 2005
Decay behavior of least-squares coefficients in auxiliary basis expansionsP M W Gill, A T B Gilbert, S W Taylor, et al.
Angewandte Chemie (International Ed. in English)|July 22, 2014
Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separationAndreas W Hauser, Narbe Mardirossian, Julien A Panetier, et al.
Journal of Chemical Theory and Computation|April 24, 2026
An Improved Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory: Which Desirable Properties Are Compatible with Unconditional Size-Consistency and Optimized Chemical Accuracy?Yao Shen, Zhenling Wang, Linus Bjarne Dittmer, et al.
The Journal of Chemical Physics|April 8, 2017
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theoryValerio Vitale, Jacek Dziedzic, Alex Albaugh, et al.
Communications Physics|September 16, 2024
Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L<sub>2,3</sub>- edgesAndrew D Ross, Diptarka Hait, Valeriu Scutelnic, et al.
Journal of Chemical Theory and Computation|February 29, 2020
CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction MethodDaniel S Levine, Diptarka Hait, Norm M Tubman, et al.
Journal of Chemical Theory and Computation|August 16, 2023
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark DatasetTaehee Ko, Joseph P Heindel, Xingyi Guan, et al.
Inorganic Chemistry|May 28, 2020
Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO<sub>2</sub> Reduction: Key Roles for Intramolecular Interactions in CO<sub>2</sub> Binding and Proton TransferMatthias Loipersberger, David Z Zee, Julien A Panetier, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methodsDavid C Graham, Gregory J O Beran, Martin Head-Gordon, et al.
Pageof 63