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Journal of Chemical Theory and Computation
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July 6, 2024
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures
Liping Liu, Qiang Xu, Leonardo Dos Anjos Cunha, et al.
Journal of the American Chemical Society
|
July 9, 2016
Finding Our Way in the Dark Proteome
Asmit Bhowmick, David H Brookes, Shane R Yost, et al.
Chemical Science
|
November 21, 2025
Beyond real: alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers
Nikolay V Tkachenko, Hang Ren, Wendy M Billings, et al.
Angewandte Chemie (International Ed. in English)
|
August 17, 2021
Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism
Ellen M Adams, Hongxia Hao, Itai Leven, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
May 10, 2017
Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cation
Tamar Stein, Biswajit Bandyopadhyay, Tyler P Troy, et al.
The Journal of Physical Chemistry Letters
|
May 19, 2025
The Onset for Vibrationally Induced, Intramolecular Proton Transfer at Three Water Molecules in Microhydrated 4-Aminobenzoic Acid
Abhijit Rana, Payten A Harville, Thien Khuu, et al.
Journal of the American Chemical Society
|
February 26, 2019
Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu
Ezra L Clark, Jonathan Wong, Alejandro J Garza, et al.
The Journal of Physical Chemistry. A
|
November 5, 2015
Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X(2)Π) with Allene (H2CCCH2; X(1)A1) and D4-Allene (D2CCCD2; X(1)A1)
Tao Yang, Beni B Dangi, Pavlo Maksyutenko, et al.
The Journal of Chemical Physics
|
October 9, 2020
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
Diptarka Hait, Eric A Haugen, Zheyue Yang, et al.
Computers & Chemistry
|
May 18, 2000
A global optimization strategy for predicting alpha-helical protein tertiary structure
S Crivelli, R Byrd, E Eskow, et al.
Page
of 63
Search research articles
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Showing results (501-510 of 626) with videos related to
Sort By:
Page
of 63
Journal of Chemical Theory and Computation
|
July 6, 2024
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures
Liping Liu, Qiang Xu, Leonardo Dos Anjos Cunha, et al.
Journal of the American Chemical Society
|
July 9, 2016
Finding Our Way in the Dark Proteome
Asmit Bhowmick, David H Brookes, Shane R Yost, et al.
Chemical Science
|
November 21, 2025
Beyond real: alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers
Nikolay V Tkachenko, Hang Ren, Wendy M Billings, et al.
Angewandte Chemie (International Ed. in English)
|
August 17, 2021
Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism
Ellen M Adams, Hongxia Hao, Itai Leven, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
May 10, 2017
Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cation
Tamar Stein, Biswajit Bandyopadhyay, Tyler P Troy, et al.
The Journal of Physical Chemistry Letters
|
May 19, 2025
The Onset for Vibrationally Induced, Intramolecular Proton Transfer at Three Water Molecules in Microhydrated 4-Aminobenzoic Acid
Abhijit Rana, Payten A Harville, Thien Khuu, et al.
Journal of the American Chemical Society
|
February 26, 2019
Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu
Ezra L Clark, Jonathan Wong, Alejandro J Garza, et al.
The Journal of Physical Chemistry. A
|
November 5, 2015
Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X(2)Π) with Allene (H2CCCH2; X(1)A1) and D4-Allene (D2CCCD2; X(1)A1)
Tao Yang, Beni B Dangi, Pavlo Maksyutenko, et al.
The Journal of Chemical Physics
|
October 9, 2020
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
Diptarka Hait, Eric A Haugen, Zheyue Yang, et al.
Computers & Chemistry
|
May 18, 2000
A global optimization strategy for predicting alpha-helical protein tertiary structure
S Crivelli, R Byrd, E Eskow, et al.
Page
of 63