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1.
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
作者:
Maria Karelina
;
Heather J. Kulik
刊名:Journal of Chemical Theory and Computation
出版年:2017
2.
Knowledge-Based
Methods
To Train and Optimize Virtual Screening Ensembles
作者:
Robert V. Swift
;
Siti A. Jusoh
;
Tavina L. Offutt
;
Eric S. Li
;
Rommie E. Amaro
刊名:Journal of Chemical Information and Modeling
出版年:2016
3.
Parallel and Low-Order Scaling Implementation of Hartree–Fock Exchange Using Local Density Fitting
作者:
Christoph Köppl
;
Hans-Joachim Werner
刊名:Journal of Chemical Theory and Computation
出版年:2016
4.
Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models
作者:
Makenzie R. Provorse
;
Thomas Peev
;
Chou Xiong
;
Christine M. Isborn
刊名:Journal of Physical Chemistry B
出版年:2016
5.
Automatic Generation of Intermolecular Potential Energy Surfaces
作者:
Michael P. Metz
;
Konrad Piszczatowski
;
Krzysztof Szalewicz
刊名:Journal of Chemical Theory and Computation
出版年:2016
6.
Aspects of Size-Consistency of Orbitally Noninvariant Size-Extensive Multireference Perturbation Theories: A Case Study Using UGA-SSMRPT2 as a Prototype
作者:
Avijit Sen
;
Sangita Sen
;
Debashis Mukherjee
刊名:Journal of Chemical Theory and Computation
出版年:2015
7.
Born鈥揙ppenheimer and Renner鈥揟eller Quantum Dynamics of CH(X2螤) + D(2S) Reactions on Three CHD Potential Surfaces
作者:
Pablo Gamallo
;
Sinan Akpinar
;
Paolo Defazio
;
Carlo Petrongolo
刊名:Journal of Physical Chemistry A
出版年:2015
8.
Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?
作者:
Alejandro J. Garza
;
Nuha A. Wazzan
;
Abdullah M. Asiri
;
Gustavo E. Scuseria
刊名:Journal of Physical Chemistry A
出版年:2014
9.
Data Driven Modeling for Monitoring and Control of Industrial Fed-Batch Cultivations
作者:
Dennis Bonn茅
;
Mar铆a Antonieta Alvarez
;
Sten Bay Jorgensen
刊名:Industrial & Engineering Chemistry Research
出版年:2014
10.
The D+ + H2 Reaction: Differential and Integral Cross Sections at Low Energy and Rate Constants at Low Temperature
作者:
Tom谩s Gonz谩lez-Lezana
;
Yohann Scribano
;
Pascal Honvault
刊名:Journal of Physical Chemistry A
出版年:2014
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