Solvent-induced shifts in electronic spectra of uracil.
暂无分享,去创建一个
Michael W. Schmidt | Mark S Gordon | Michael W Schmidt | M. Gordon | J. Ivanic | A. Defusco | Albert DeFusco | Joseph Ivanic
[1] C. Crespo-Hernández,et al. Ultrafast excited-state dynamics in nucleic acids. , 2004, Chemical reviews.
[2] R. Improta,et al. The decay from the dark npi* excited state in uracil: an integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water. , 2008, The journal of physical chemistry. B.
[3] R. Improta,et al. Effect of amino substitution on the excited state dynamics of uracil , 2008, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.
[4] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[5] V. Barone,et al. Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution , 2009 .
[6] Ignacio Tinoco,et al. Vapor Spectra and Heats of Vaporization of Some Purine and Pyrimidine Bases1 , 1965 .
[7] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[8] S. Matsika. Radiationless Decay of Excited States of Uracil through Conical Intersections , 2004 .
[9] L. Serrano-Andrés,et al. Unified model for the ultrafast decay of pyrimidine nucleobases. , 2006, The journal of physical chemistry. B.
[10] C. Brooks. Computer simulation of liquids , 1989 .
[11] David Feller,et al. The Nature of K+/Crown Ether Interactions: A Hybrid Quantum Mechanical-Molecular Mechanical Study , 1994 .
[12] A. Yoshikawa,et al. Excited electronic states and photophysics of uracil–water complexes , 2008 .
[13] Kwang S. Kim,et al. Theory and applications of computational chemistry : the first forty years , 2005 .
[14] R. Improta,et al. Solvent Effects on the Steady‐state Absorption and Fluorescence Spectra of Uracil, Thymine and 5‐Fluorouracil † , 2007, Photochemistry and photobiology.
[15] Mark S Gordon,et al. Solvent effects on the S(N)2 reaction: Application of the density functional theory-based effective fragment potential method. , 2005, The journal of physical chemistry. A.
[16] Mark S. Gordon,et al. Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method. , 2010, The journal of physical chemistry. A.
[17] V. Barone,et al. Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water. , 2006, Journal of the American Chemical Society.
[18] K. Kistler,et al. Solvatochromic shifts of uracil and cytosine using a combined multireference configuration interaction/molecular dynamics approach and the fragment molecular orbital method. , 2009, The journal of physical chemistry. A.
[19] M. Alderton,et al. Distributed multipole analysis , 2006 .
[20] Haruyuki Nakano,et al. Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions , 1993 .
[21] Klaus Ruedenberg,et al. Identification of deadwood in configuration spaces through general direct configuration interaction , 2001 .
[22] E. Davidson,et al. Improved Algorithms for the Lowest Few Eigenvalues and Associated Eigenvectors of Large Matrices , 1992 .
[23] James J. P. Stewart,et al. Calculation of the nonlinear optical properties of molecules , 1990 .
[24] Albert Stolow,et al. Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine. , 2007, The journal of physical chemistry. A.
[25] Mark S. Gordon,et al. Damping functions in the effective fragment potential method , 2009 .
[26] János G. Ángyán,et al. CHOOSING BETWEEN ALTERNATIVE MP2 ALGORITHMS IN THE SELF-CONSISTENT REACTION FIELD THEORY OF SOLVENT EFFECTS , 1995 .
[27] Rayleigh-Schrödinger perturbation theory for nonlinear Schrödinger equations with linear perturbation , 1993 .
[28] Y. Inoue,et al. Theoretical evaluation of medium effects on absorption maxima of molecular solutes. I. Formulation of a new method based on the self-consistent reaction field theory , 1997 .
[29] M. Levitt,et al. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.
[30] Yu Kay Law,et al. DNA excited-state dynamics: from single bases to the double helix. , 2009, Annual review of physical chemistry.
[31] Jacob Kongsted,et al. Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study. , 2010, Journal of chemical theory and computation.
[32] P. N. Day,et al. A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing , 2000 .
[33] Mark S. Gordon,et al. Chapter 41 – Advances in electronic structure theory: GAMESS a decade later , 2005 .
[34] M. Krauss,et al. Solvation and the excited states of formamide , 1997 .
[35] S. Matsika. Three-state conical intersections in nucleic acid bases. , 2005, The journal of physical chemistry. A.
[36] Haruyuki Nakano,et al. MCSCF reference quasidegenerate perturbation theory with Epstein—Nesbet partitioning , 1993 .
[37] Mark S. Gordon,et al. An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules. , 2008, The journal of physical chemistry. A.
[38] G. Karlström,et al. A theoretical study of the solvent shift to the transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation , 2006 .
[39] Mark S. Gordon,et al. The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry , 2001 .
[40] Mark S. Gordon,et al. An effective fragment method for modeling solvent effects in quantum mechanical calculations , 1996 .
[41] M. Gordon,et al. Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach. , 2008, The Journal of chemical physics.
[42] K. Kowalski,et al. On the electronically excited states of uracil. , 2008, Journal of Physical Chemistry A.
[43] Johan Lorentzon,et al. Theoretical Study of the Electronic Spectra of Uracil and Thymine , 1995 .
[44] E. Davidson. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .
[45] N. Doltsinis,et al. Elucidating ultrafast nonradiative decay of photoexcited uracil in aqueous solution by ab initio molecular dynamics , 2008 .
[46] Matthew L. Leininger,et al. Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices , 2001, J. Comput. Chem..
[47] Jiali Gao,et al. Solvent effects on the nπ* transition of pyrimidine in aqueous solution , 1997 .
[48] Masaaki Fujii,et al. Electronic spectra of uracil in a supersonic jet , 1986 .
[49] Anthony J Stone,et al. Distributed Multipole Analysis: Stability for Large Basis Sets. , 2005, Journal of chemical theory and computation.
[50] Mark S. Gordon,et al. Solvent Effects on the SN2 Reaction: Application of the Density Functional Theory-Based Effective Fragment Potential Method , 2005 .
[51] Gregory K. Schenter,et al. Excited States of the Bacteriochlorophyll b Dimer of Rhodopseudomonas viridis: A QM/MM Study of the Photosynthetic Reaction Center That Includes MM Polarization , 1995 .
[52] M. Gordon,et al. Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution. , 2008, The journal of physical chemistry. A.
[53] R. Improta,et al. Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O , 2008 .
[54] V. Barone,et al. Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives. , 2006, Journal of the American Chemical Society.