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CNKI学位论文(25)
知网期刊论文(17)
在“
ACS电子期刊
”中,
命中:
11
条,耗时:小于0.01 秒
在所有数据库中总计命中:
42
条
1.
Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex
作者:
Puja
Goyal
;
Christine A. Schwerdtfeger
;
Alexander V. Soudackov
;
Sharon Hammes-Schiffer
刊名:Journal of Physical Chemistry B
出版年:2016
2.
Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2]
作者:
Steven R. Kennedy
;
Puja
Goyal
;
Morgan N. Kozar
;
Hemant P. Yennawar
;
Sharon Hammes-Schiffer
;
Benjamin J. Lear
刊名:Inorganic Chemistry
出版年:2016
3.
Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations
作者:
Haiyun Jin
;
Puja
Goyal
;
Akshaya Kumar Das
;
Michael Gaus
;
Markus Meuwly
;
Qiang Cui
刊名:Journal of Physical Chemistry B
出版年:2016
4.
Assessing the Potential Effects of Active Site Mg2+ Ions in the glmS Ribozyme–Cofactor Complex
作者:
Sixue Zhang
;
David R. Stevens
;
Puja
Goyal
;
Jamie L. Bingaman
;
Philip C. Bevilacqua
;
Sharon Hammes-Schiffer
刊名:The Journal of Physical Chemistry Letters
出版年:2016
5.
Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol鈥揂mine Complex in Solution
作者:
Puja
Goyal
;
Sharon Hammes-Schiffer
刊名:The Journal of Physical Chemistry Letters
出版年:2015
6.
Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol鈥揂mine Complex
作者:
Puja
Goyal
;
Christine A. Schwerdtfeger
;
Alexander V. Soudackov
;
Sharon Hammes-Schiffer
刊名:Journal of Physical Chemistry B
出版年:2015
7.
DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters
作者:
Michael Gaus
;
Haiyun Jin
;
Darren Demapan
;
Anders S. Christensen
;
Puja
Goyal
;
Marcus Elstner
;
Qiang Cui
刊名:Journal of Chemical Theory and Computation
出版年:2015
8.
Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations
作者:
Sixue Zhang
;
Abir Ganguly
;
Puja
Goyal
;
Jamie L. Bingaman
;
Philip C. Bevilacqua
;
Sharon Hammes-Schiffer
刊名:Journal of the American Chemical Society
出版年:2015
9.
Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models
作者:
Puja
Goyal
;
Hu-Jun Qian
;
Stephan Irle
;
Xiya Lu
;
Daniel Roston
;
Toshifumi Mori
;
Marcus Elstner
;
Qiang Cui
刊名:Journal of Physical Chemistry B
出版年:2014
10.
Proton Storage Site in Bacteriorhodopsin: New Insights from Quantum Mechanics/Molecular Mechanics Simulations of Microscopic pKa and Infrared Spectra
作者:
Puja
Goyal
;
Nilanjan Ghosh
;
Prasad Phatak
;
Maike Clemens
;
Michael Gaus
;
Marcus Elstner
;
Qiang Cui
刊名:Journal of the American Chemical Society
出版年:2011
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