Ab initio investigation of the aqueous solvation of the nitrate ion.
暂无分享,去创建一个
[1] T. Straatsma,et al. THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .
[2] Jan H. Jensen,et al. Effective fragment molecular orbital method: a merger of the effective fragment potential and fragment molecular orbital methods. , 2010, The journal of physical chemistry. A.
[3] K. Kitaura,et al. The use of many-body expansions and geometry optimizations in fragment-based methods. , 2014, Accounts of chemical research.
[4] C. Vega,et al. A potential model for the study of ices and amorphous water: TIP4P/Ice. , 2005, The Journal of chemical physics.
[5] F. Millero,et al. Thermochemical Investigations of the Water-Ethanol and Water-Methanol Solvent Systems. I. Heats of Mixing, Heats of Solution, and Heats of Ionization of Water , 1966 .
[6] Feng Xu,et al. Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. , 2012, Journal of chemical theory and computation.
[7] Milton Blander,et al. Chemical physics of ionic solutions: edited by B. E. Conway and R. G. Barradas. 622 pages, diagrams, illustr. 6 × 9 in. New York, Wiley and Sons, 1966. $25.00 , 1967 .
[8] Y. Kataoka. Molecular Dynamics Simulation of Aqueous MNO3 (M = Li, Na, K, Rb, and Cs) Solutions , 1993 .
[9] M. Probst,et al. MOLECULAR DYNAMICS STUDY OF AN AQUEOUS POTASSIUM NITRATE SOLUTION , 1999 .
[10] H. F. King,et al. Rydberg radicals. 1. Frozen-core model for Rydberg levels of the ammonium radical , 1983 .
[11] Douglas J. Tobias,et al. Ions at the Air/Water Interface , 2002 .
[12] K Schulten,et al. VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.
[13] B. C. Garrett,et al. On NO3--H2O interactions in aqueous solutions and at interfaces. , 2006, The Journal of chemical physics.
[14] Spencer R Pruitt,et al. Fragmentation methods: a route to accurate calculations on large systems. , 2012, Chemical reviews.
[15] B. Minofar,et al. Ultrasonic velocities, densities, viscosities, electrical conductivities, Raman spectra, and molecular dynamics simulations of aqueous solutions of Mg(OAc)2 and Mg(NO3)2: Hofmeister effects and ion pair formation. , 2005, The journal of physical chemistry. B.
[16] Teodoro Laino,et al. Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. , 2011, The journal of physical chemistry. A.
[17] Michael W. Mahoney,et al. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions , 2000 .
[18] O. Svoboda,et al. Enabling forbidden processes: quantum and solvation enhancement of nitrate anion UV absorption. , 2013, The journal of physical chemistry. A.
[19] Peter Pulay,et al. Second-order Møller–Plesset calculations with dual basis sets , 2003 .
[20] J. Thøgersen,et al. Hydration dynamics of aqueous nitrate. , 2013, The journal of physical chemistry. B.
[21] Kazuo Kitaura,et al. Fully analytic energy gradient in the fragment molecular orbital method. , 2011, The Journal of chemical physics.
[22] J. Bolton,et al. Photochemistry of nitrite and nitrate in aqueous solution: a review , 1999 .
[23] M. Gordon,et al. Study of Small Water Clusters Using the Effective Fragment Potential Model , 1998 .
[24] S. Harvey,et al. The flying ice cube: Velocity rescaling in molecular dynamics leads to violation of energy equipartition , 1998, J. Comput. Chem..
[25] S. Rick. A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums. , 2004, The Journal of chemical physics.
[26] K. Kitaura,et al. Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method , 2014 .
[27] A. R. Davis,et al. Infrared Spectroscopic Evidence for the Solvation of Nitrate Ion by Chloroform and Water , 1969 .
[28] W. L. Jorgensen. Revised TIPS for simulations of liquid water and aqueous solutions , 1982 .
[29] J. C. Fanning. The chemical reduction of nitrate in aqueous solution , 2000 .
[30] Hiroki Nada,et al. An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H2O , 2003 .
[31] Rahman,et al. Molecular-dynamics study of atomic motions in water. , 1985, Physical review. B, Condensed matter.
[32] Yuto Komeiji,et al. Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems , 2009 .
[33] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[34] H. C. Andersen. Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations , 1983 .
[35] Yuichi Inadomi,et al. Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’ , 2003 .
[36] F. Stillinger,et al. Improved simulation of liquid water by molecular dynamics , 1974 .
[37] Greg L. Hura,et al. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. , 2004, The Journal of chemical physics.
[38] C. Vega,et al. The melting temperature of the six site potential model of water. , 2006, The Journal of chemical physics.
[39] Ken A. Dill,et al. A Simple Model of Water and the Hydrophobic Effect , 1998 .
[40] Pedro Salvador,et al. Polarizability of the nitrate anion and its solvation at the air/water interface , 2003 .
[41] M. Otyepka,et al. Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact. , 2010, Journal of chemical theory and computation.
[42] Steven J. Stuart,et al. Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride Ion , 1999 .
[43] Mark S. Gordon,et al. Accurate methods for large molecular systems. , 2009, The journal of physical chemistry. B.
[44] Ajaya K. Singh,et al. How ions affect the structure of water: a combined Raman spectroscopy and multivariate curve resolution study. , 2013, The journal of physical chemistry. B.
[45] M. Gordon,et al. Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry. , 2009, The journal of physical chemistry. A.
[46] M. Gladwin,et al. Nitrate and nitrite in biology, nutrition and therapeutics. , 2009, Nature chemical biology.
[47] G. Wipff,et al. Hydration of uranyl (UO22+) cation and its nitrate ion and 18-crown-6 adducts studied by molecular dynamics simulations , 1993 .
[48] Michael W. Schmidt,et al. Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. , 2010, The journal of physical chemistry. A.
[49] C. D. Gelatt,et al. Optimization by Simulated Annealing , 1983, Science.
[50] B. Pettitt,et al. Site-renormalised molecular fluid theory: on the utility of a two-site model of water , 2009, Molecular physics.
[51] H. Ohtaki,et al. Structure and dynamics of hydrated ions , 1993 .
[52] R. Swendsen,et al. THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method , 1992 .
[53] M J Elrod,et al. Many-body effects in intermolecular forces. , 1994, Chemical reviews.
[54] A. Laaksonen,et al. Silver nitrate in aqueous solution and as molten salt: A molecular dynamics simulation and NMR relaxation study , 1994 .
[55] M. Head‐Gordon,et al. Dual-basis analytic gradients. 1. Self-consistent field theory. , 2006, The journal of physical chemistry. A.
[56] B. Rode,et al. A combined QM/MM molecular dynamics simulations study of nitrate anion (NO3-) in aqueous solution. , 2006, The journal of physical chemistry. A.
[57] Mark S Gordon,et al. Fully Integrated Effective Fragment Molecular Orbital Method. , 2013, Journal of chemical theory and computation.
[58] D. Allman,et al. Quantifying atmospheric nitrate formation pathways based on a global model of the oxygen isotopic composition (Δ 17 O) of atmospheric nitrate , 2009 .
[59] Mark S. Gordon,et al. The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry , 2001 .
[60] Mark S. Gordon,et al. An effective fragment method for modeling solvent effects in quantum mechanical calculations , 1996 .
[61] Conrad C. Huang,et al. UCSF Chimera—A visualization system for exploratory research and analysis , 2004, J. Comput. Chem..
[62] M. Arai,et al. RAMAN SPECTRAL STUDIES OF AQUEOUS ZINC NITRATE SOLUTION AT HIGH TEMPERATURES AND AT A HIGH PRESSURE OF 30 MPA , 1998 .
[63] Kazuo Kitaura,et al. Extending the power of quantum chemistry to large systems with the fragment molecular orbital method. , 2007, The journal of physical chemistry. A.
[64] Alexander D. MacKerell,et al. All-atom empirical potential for molecular modeling and dynamics studies of proteins. , 1998, The journal of physical chemistry. B.
[65] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[66] C. Vega,et al. A general purpose model for the condensed phases of water: TIP4P/2005. , 2005, The Journal of chemical physics.
[67] Kazuo Kitaura,et al. Exploring chemistry with the fragment molecular orbital method. , 2012, Physical chemistry chemical physics : PCCP.
[68] N. Metropolis,et al. Equation of State Calculations by Fast Computing Machines , 1953, Resonance.
[69] P. N. Day,et al. A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing , 2000 .
[70] Brooks D. Rabideau,et al. Effects of water concentration on the structural and diffusion properties of imidazolium-based ionic liquid-water mixtures. , 2013, The journal of physical chemistry. B.
[71] K. Kitaura,et al. Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method. , 2011, The Journal of chemical physics.
[72] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[73] Young-Bum Kim,et al. Corrigendum: Clusterin and LRP2 are critical components of the hypothalamic feeding regulatory pathway , 2013 .
[74] Jongseob Kim,et al. Water dimer to pentamer with an excess electron: Ab initio study , 1999 .
[75] Philip Ball,et al. Water: Water — an enduring mystery , 2008, Nature.
[76] John B. O. Mitchell,et al. A review of methods for the calculation of solution free energies and the modelling of systems in solution. , 2015, Physical chemistry chemical physics : PCCP.
[77] Anders Nilsson,et al. Fluctuations in ambient water , 2012 .
[78] D. Tobias,et al. Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols , 2000, Science.
[79] M. Plesset,et al. Note on an Approximation Treatment for Many-Electron Systems , 1934 .
[80] P. Brimblecombe,et al. Chemistry of Atmospheres. , 1986 .
[81] Masato Kobayashi,et al. Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory† , 2009 .
[82] L. Nilsson,et al. Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K , 2001 .
[83] Alexander D. MacKerell,et al. A simple polarizable model of water based on classical Drude oscillators , 2003 .
[84] Kaori Fukuzawa,et al. Fragment molecular orbital method: use of approximate electrostatic potential , 2002 .
[85] Douglas J. Tobias,et al. Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry , 2001 .