中国学者近期发表的论文 |
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Author: Journal: |
2. | Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations.
Author: Fu H, Shao X, Chipot C, Cai W. Journal: J Chem Theory Comput. 2016 Jul 20. [Epub ahead of print] |
3. | Monte Carlo Tightly Bound Ion Model: Predicting Ion-Binding Properties of RNA with Ion Correlations and Fluctuations.
Author: Sun LZ, Chen SJ. Journal: J Chem Theory Comput. 2016 Jul 12;12(7):3370-81. doi: 10.1021/acs.jctc.6b00028. Epub 2016 Jun 17. |
4. | From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations.
Author: Kreis K, Tuckerman ME, Donadio D, Kremer K, Potestio R. Journal: J Chem Theory Comput. 2016 Jul 12;12(7):3030-9. doi: 10.1021/acs.jctc.6b00242. Epub 2016 Jun 8. |
5. | Examining the Contributions of Image-Charge Forces to Charge Reversal: Discrete Versus Continuum Modeling of Surface Charges.
Author: Wang ZY, Ma Z. Journal: J Chem Theory Comput. 2016 Jun 14;12(6):2880-8. doi: 10.1021/acs.jctc.6b00057. Epub 2016 May 20. |
6. | Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach.
Author: Sun H, Ryno S, Zhong C, Ravva MK, Sun Z, Körzdörfer T, Brédas JL. Journal: J Chem Theory Comput. 2016 Jun 14;12(6):2906-16. doi: 10.1021/acs.jctc.6b00225. Epub 2016 May 26. |
7. | Rational Design of Methodology-Independent Metal Parameters Using a Nonbonded Dummy Model.
Author: Jiang Y, Zhang H, Tan T. Journal: J Chem Theory Comput. 2016 Jul 12;12(7):3250-60. doi: 10.1021/acs.jctc.6b00223. Epub 2016 Jun 7. |
8. | Accurate Evaluation of Ion Conductivity of the Gramicidin A Channel Using a Polarizable Force Field without Any Corrections.
Author: Peng X, Zhang Y, Chu H, Li Y, Zhang D, Cao L, Li G. Journal: J Chem Theory Comput. 2016 Jun 14;12(6):2973-82. doi: 10.1021/acs.jctc.6b00128. Epub 2016 May 19. |
9. | Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.
Author: Hodecker M, Biczysko M, Dreuw A, Barone V. Journal: J Chem Theory Comput. 2016 Jun 14;12(6):2820-33. doi: 10.1021/acs.jctc.6b00121. Epub 2016 May 26. |
10. | Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.
Author: Li Z, Liu W. Journal: J Chem Theory Comput. 2016 Jun 14;12(6):2517-27. doi: 10.1021/acs.jctc.5b01219. Epub 2016 May 17. |