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David W Small

Showing results (1-10 of 26) with videos related to

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Journal of Chemical Theory and Computation|June 20, 2020
Remarkable Accuracy of an <i>O</i>(<i>N</i><sup>6</sup>) Perturbative Correction to Opposite-Spin CCSD: Are Triples Necessary for Chemical Accuracy in Coupled Cluster?David W Small
The Journal of Chemical Physics|August 21, 2007
Correction to constrained coupled cluster doubles models based on the second coupled cluster central momentDavid W Small, Martin Head-Gordon
The Journal of Chemical Physics|July 17, 2017
Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimerDavid W Small, Martin Head-Gordon
The Journal of Chemical Physics|September 25, 2012
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breakingDavid W Small, Martin Head-Gordon
The Journal of Chemical Physics|March 5, 2009
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond modelDavid W Small, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP|August 19, 2011
Post-modern valence bond theory for strongly correlated electron spinsDavid W Small, Martin Head-Gordon
The Journal of Chemical Physics|October 15, 2018
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur clusterDavid W Small, Martin Head-Gordon
Journal of the American Chemical Society|December 11, 2025
Unified Total Synthesis of <i>C</i><sub>2</sub>-Symmetric Bis(cyclotryptamine) Alkaloids Utilizing a Single-Atom Insertion/Deletion StrategyHiroki Yamagishi, David W Small, Richmond Sarpong
Journal of Chemical Theory and Computation|June 6, 2020
Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic PopulationsXiaowei Xie, Kristin A Persson, David W Small
The Journal of Chemical Physics|December 12, 2019
Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole statesJoonho Lee, David W Small, Martin Head-Gordon
Pageof 3

Showing results (1-10 of 26) with videos related to

Sort By:
Pageof 3
Journal of Chemical Theory and Computation|June 20, 2020
Remarkable Accuracy of an <i>O</i>(<i>N</i><sup>6</sup>) Perturbative Correction to Opposite-Spin CCSD: Are Triples Necessary for Chemical Accuracy in Coupled Cluster?David W Small
The Journal of Chemical Physics|August 21, 2007
Correction to constrained coupled cluster doubles models based on the second coupled cluster central momentDavid W Small, Martin Head-Gordon
The Journal of Chemical Physics|July 17, 2017
Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimerDavid W Small, Martin Head-Gordon
The Journal of Chemical Physics|September 25, 2012
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breakingDavid W Small, Martin Head-Gordon
The Journal of Chemical Physics|March 5, 2009
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond modelDavid W Small, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP|August 19, 2011
Post-modern valence bond theory for strongly correlated electron spinsDavid W Small, Martin Head-Gordon
The Journal of Chemical Physics|October 15, 2018
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur clusterDavid W Small, Martin Head-Gordon
Journal of the American Chemical Society|December 11, 2025
Unified Total Synthesis of <i>C</i><sub>2</sub>-Symmetric Bis(cyclotryptamine) Alkaloids Utilizing a Single-Atom Insertion/Deletion StrategyHiroki Yamagishi, David W Small, Richmond Sarpong
Journal of Chemical Theory and Computation|June 6, 2020
Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic PopulationsXiaowei Xie, Kristin A Persson, David W Small
The Journal of Chemical Physics|December 12, 2019
Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole statesJoonho Lee, David W Small, Martin Head-Gordon
Pageof 3