Density - Functional Theory (DFT)
- Sequence Dependent Electron Transport in Wet DNA : Ab initio and Molecular Dynamics Studies
Sairam S. Mallajosyula, J. C. Lin, D. L. Cox, S. K. Pati, and R. R. P. Singh
Phys. Rev. Lett. 101, 176805 (2008)
- Stochastic dynamics and denaturation of thermalized DNA
Mao Lin Deng and Wei Qiu Zhu
Phys. Rev. E 77, 021918 (2008)
- Landau theory of crystallization and the capsid structures of small icosahedral viruses
V. L. Lorman and S. B. Rochal
Phys. Rev. B 77, 224109 (2008)
- Cobalt-doped β -peptide nanotubes: A class of spintronic materials
Biplab Sanyal, Olle Eriksson, and Per I. Arvidsson
Phys. Rev. B 77, 155407 (2008)
- Reply to
Radomir Zikic, Predrag S. Krstić, X.-G. Zhang, Miguel Fuentes-Cabrera, Jack Wells, and Xiongce Zhao
Phys. Rev. E 76, 013902 (2007)
- Comment on
Johan Lagerqvist, Michael Zwolak, and Massimiliano Di Ventra
Phys. Rev. E 76, 013901 (2007)
- Physisorption of nucleobases on graphene: Density -functional calculations
S. Gowtham, Ralph H. Scheicher, Rajeev Ahuja, Ravindra Pandey, and Shashi P. Karna
Phys. Rev. B 76, 033401 (2007)
- Theoretical Evidence for a Dense Fluid Precursor to Crystallization
James F. Lutsko and Grégoire Nicolis
Phys. Rev. Lett. 96, 046102 (2006)
- Characterization of the tunneling conductance across DNA bases
Radomir Zikic, Predrag S. Krstić, X.-G. Zhang, Miguel Fuentes-Cabrera, Jack Wells, and Xiongce Zhao
Phys. Rev. E 74, 011919 (2006)
- Ab initio study of alanine polypeptide chain twisting
Ilia A. Solov
Phys. Rev. E 73, 021916 (2006)
- O(N) Krylov-subspace method for large-scale ab initio electronic structure calculations
Taisuke Ozaki
Phys. Rev. B 74, 245101 (2006)
- EXAFS structure refinement supplemented by computational chemistry
Ya-Wen Hsiao, Ye Tao, Jacob E. Shokes, Robert A. Scott, and Ulf Ryde
Phys. Rev. B 74, 214101 (2006)
- Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
Colleen F. Craig, Walter R. Duncan, and Oleg V. Prezhdo
Phys. Rev. Lett. 95, 163001 (2005)
- Optical Conductivity of Wet DNA
A. Hübsch, R. G. Endres, D. L. Cox, and R. R. Singh
Phys. Rev. Lett. 94, 178102 (2005)
- Quantum Mechanical Free Energy Barrier for an Enzymatic Reaction
Thomas H. Rod and Ulf Ryde
Phys. Rev. Lett. 94, 138302 (2005)
- Density functional theory approach for coarse-grained lipid bilayers
Laura J. Frink and Amalie L. Frischknecht
Phys. Rev. E 72, 041923 (2005)
- Colloquium: The quest for high-conductance DNA
R. G. Endres, D. L. Cox, and R. R. Singh
Rev. Mod. Phys. 76, 195 (2004)
- Electronic structures of A - and B -type DNA crystals
Masateru Taniguchi and Tomoji Kawai
Phys. Rev. E 70, 011913 (2004)
- Density functional study on the structures and thermodynamic properties of small ions around polyanionic DNA
Ke Wang, Yang-Xin Yu, and Guang-Hua Gao
Phys. Rev. E 70, 011912 (2004)
- Numerical atomic basis orbitals from H to Kr
T. Ozaki and H. Kino
Phys. Rev. B 69, 195113 (2004)
- Tip-enhanced near-field Raman analysis of tip-pressurized adenine molecule
Hiroyuki Watanabe, Yasuhito Ishida, Norihiko Hayazawa, Yasushi Inouye, and Satoshi Kawata
Phys. Rev. B 69, 155418 (2004)
- Time-Dependent Density -Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein
Miguel A. Marques, Xabier López, Daniele Varsano, Alberto Castro, and Angel Rubio
Phys. Rev. Lett. 90, 258101 (2003)
- Electronic Structure of Wet DNA
Francesco Luigi Gervasio, Paolo Carloni, and Michele Parrinello
Phys. Rev. Lett. 89, 108102 (2002)
- Effects of macromolecular crowding on protein folding and aggregation studied by density functional theory : Dynamics
Akira R. Kinjo and Shoji Takada
Phys. Rev. E 66, 051902 (2002)
- Effects of macromolecular crowding on protein folding and aggregation studied by density functional theory : Statics
Akira R. Kinjo and Shoji Takada
Phys. Rev. E 66, 031911 (2002)
- First principles calculation of the activity of cytochrome P450
M. D. Segall, M. C. Payne, S. W. Ellis, G. T. Tucker, and R. N. Boyes
Phys. Rev. E 57, 4618 (1998)
- Electronic-structure-based molecular-dynamics method for large biological systems: Application to the 10 basepair poly(dG)⋅poly(dC) DNA double helix
James P. Lewis, Pablo Ordejón, and Otto F. Sankey
Phys. Rev. B 55, 6880 (1997)