Literature DB >> 10056623

Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems.

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Abstract

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Year:  1994        PMID： 10056623     DOI： 10.1103/PhysRevLett.72.1124

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN： 0031-9007            Impact factor:   9.161


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  32 in total

1.  Analysis of a preQ1-I riboswitch in effector-free and bound states reveals a metabolite-programmed nucleobase-stacking spine that controls gene regulation.

Authors:  Griffin M Schroeder; Debapratim Dutta; Chapin E Cavender; Jermaine L Jenkins; Elizabeth M Pritchett; Cameron D Baker; John M Ashton; David H Mathews; Joseph E Wedekind
Journal:  Nucleic Acids Res       Date:  2020-08-20       Impact factor: 16.971

2.  Molecular Dynamics-Based Thermodynamic and Kinetic Characterization of Membrane Protein Conformational Transitions.

Authors:  Dylan Ogden; Mahmoud Moradi
Journal:  Methods Mol Biol       Date:  2021

3.  Direct visualization of reversible dynamics in a Si₆ cluster embedded in a graphene pore.

Authors:  Jaekwang Lee; Wu Zhou; Stephen J Pennycook; Juan-Carlos Idrobo; Sokrates T Pantelides
Journal:  Nat Commun       Date:  2013       Impact factor: 14.919

4.  A Partial Nudged Elastic Band Implementation for Use with Large or Explicitly Solvated Systems.

Authors:  Christina Bergonzo; Arthur J Campbell; Ross C Walker; Carlos Simmerling
Journal:  Int J Quantum Chem       Date:  2009-08-27       Impact factor: 2.444

5.  Closed network growth of fullerenes.

Authors:  Paul W Dunk; Nathan K Kaiser; Christopher L Hendrickson; John P Quinn; Christopher P Ewels; Yusuke Nakanishi; Yuki Sasaki; Hisanori Shinohara; Alan G Marshall; Harold W Kroto
Journal:  Nat Commun       Date:  2012-05-22       Impact factor: 14.919

6.  Discerning the catalytic mechanism of Staphylococcus aureus sortase A with QM/MM free energy calculations.

Authors:  Pooja Shrestha; Jeff Wereszczynski
Journal:  J Mol Graph Model       Date:  2016-04-27       Impact factor: 2.518

7.  A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls.

Authors:  Haochuan Chen; Dylan Ogden; Shashank Pant; Wensheng Cai; Emad Tajkhorshid; Mahmoud Moradi; Benoît Roux; Christophe Chipot
Journal:  J Chem Theory Comput       Date:  2022-02-09       Impact factor: 6.006

8.  Fullerene and nanotube growth: new insights using first principles and molecular dynamics.

Authors:  Rodolfo Cruz-Silva; Takumi Araki; Takuya Hayashi; Humberto Terrones; Mauricio Terrones; Morinobu Endo
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2016-09-13       Impact factor: 4.226

9.  First-principles microkinetic analysis of dehydrogenation of cyclohexene on the Pt/Cu/Pt (111) surface.

Authors:  Shou Chun Feng; Hong Yan Ma; Peng Peng Hao
Journal:  J Mol Model       Date:  2020-04-01       Impact factor: 1.810

10.  Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis.

Authors:  Timothy J Giese; Şölen Ekesan; Darrin M York
Journal:  J Phys Chem A       Date:  2021-03-30       Impact factor: 2.781
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