Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment.
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[1] So Hirata,et al. Higher-order equation-of-motion coupled-cluster methods. , 2004, The Journal of chemical physics.
[2] Manuela Merchán,et al. Ultrafast internal conversion of excited cytosine via the lowest pipi electronic singlet state. , 2003, Journal of the American Chemical Society.
[3] Marat Valiev,et al. Fast electron correlation methods for molecular clusters in the ground and excited states , 2005 .
[4] Pavel Hobza,et al. Photochemical selectivity in guanine-cytosine base-pair structures. , 2005, Proceedings of the National Academy of Sciences of the United States of America.
[5] F. Coester,et al. Short-range correlations in nuclear wave functions , 1960 .
[6] M Hjorth-Jensen,et al. Coupled cluster calculations of ground and excited states of nuclei. , 2004, Physical review letters.
[7] Ground state correlations and mean field in 16 O. II. Effects of a three-nucleon interaction , 2000 .
[8] S. Hirata. Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories , 2003 .
[9] Donald G. Truhlar,et al. Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method , 2004 .
[10] Lluís Blancafort,et al. Ultrafast Decay of Electronically Excited Singlet Cytosine via a π,π* to nO,π* State Switch , 2002 .
[11] Jerzy Leszczynski,et al. Interaction of Water Molecules with Cytosine Tautomers: An Excited-State Quantum Chemical Investigation , 2002 .
[12] T. Straatsma,et al. THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .
[13] H. Monkhorst,et al. Some aspects of the time-dependent coupled-cluster approach to dynamic response functions , 1983 .
[14] A. Warshel. Computer simulations of enzyme catalysis: methods, progress, and insights. , 2003, Annual review of biophysics and biomolecular structure.
[15] Rodney J. Bartlett,et al. COUPLED-CLUSTER THEORY: AN OVERVIEW OF RECENT DEVELOPMENTS , 1995 .
[16] E. C. Lim,et al. Ab initio study of a biradical radiationless decay channel of the lowest excited electronic state of cytosine and its derivatives. , 2005, The Journal of chemical physics.
[17] G. Torrie,et al. Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid , 1974 .
[18] Josef Paldus,et al. Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst†‡§ , 1971 .
[19] Rodney J. Bartlett,et al. The equation-of-motion coupled-cluster method: Excitation energies of Be and CO , 1989 .
[20] M. Valiev,et al. The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculations. , 2003, Journal of the American Chemical Society.
[21] Wolfgang Domcke,et al. Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes. , 2005, Proceedings of the National Academy of Sciences of the United States of America.
[22] B. Roos,et al. Theoretical Study of the Electronic Spectrum of Cytosine , 1995 .
[23] R. Friesner,et al. Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis. , 2005, Annual review of physical chemistry.
[24] Karol Kowalski,et al. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states. , 2004, The Journal of chemical physics.
[25] Rapid calculation of the structures of solutions with ab initio interaction potentials , 2002 .
[26] D R Yarkony,et al. Modern electronic structure theory , 1995 .
[27] Mark S Gordon,et al. Fast fragments: The development of a parallel effective fragment potential method , 2004, J. Comput. Chem..
[28] D. J. Dean,et al. Coupled-cluster approach to nuclear physics , 2004 .
[29] F. Coester,et al. Bound states of a many-particle system , 1958 .
[30] Donald C. Comeau,et al. The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states , 1993 .
[31] J. Cizek. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .
[32] N. Doltsinis,et al. Nonradiative decay of photoexcited methylated guanine , 2004 .
[33] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .
[34] John F. Stanton,et al. The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties , 1993 .
[35] R. Bartlett,et al. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .
[36] Kurt V. Mikkelsen,et al. Linear response functions for coupled cluster/molecular mechanics including polarization interactions , 2003 .
[37] Ground state correlations and mean field in 16 O , 1998, nucl-th/9802029.
[38] Wolfgang Domcke,et al. Ab initio studies on the photophysics of the guanine?cytosine base pair , 2004 .
[39] T. Wesołowski. Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: an interplay between electrostatic and electron density overlap effects. , 2004, Journal of the American Chemical Society.
[40] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .