Group: baker-group - with tag quantum_mechanics [71 articles] Export

Recent papers posted by members of the baker-group group with tag quantum_mechanics

	Explicitly Representing the Solvation Shell in Continuum Solvent Calculations [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Eirik F. da Silva, Hallvard F. Svendsen, Kenneth M. Merz posted to electrostatics molecular_simulation multiscale quantum_mechanics solvation by sobolevnrm to the group baker-group on 2009-05-11 12:27:40 as along with 2 people goncalojustino carlosjavierna
	Classical Simulation of Quantum Energy Flow in Biomolecules [My Copy] Physical Review Letters, Vol. 102, No. 11. (2009), 118301. by Gerhard Stock posted to quantum_mechanics quasiharmonic_models by sobolevnrm to the group baker-group on 2009-03-26 11:36:51 as along with 2 people biblioteca_babel paulschlesinger
	Microscopic pKa Analysis of Glu286 in Cytochrome c Oxidase (Rhodobacter sphaeroides): Toward a Calibrated Molecular Model† [My Copy] Biochemistry, Vol. 48, No. 11. (24 March 2009), pp. 2468-2485. by Nilanjan Ghosh, Xavier Prat-Resina, M. R. Gunner, Qiang Cui posted to electrostatics pka quantum_mechanics solvation by sobolevnrm to the group baker-group on 2009-03-24 12:24:54 as along with 1 person xavierprat
	Adaptive Finite Element Method for Solving the Exact Kohn−Sham Equation of Density Functional Theory [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Eric J. Bylaska, Michael Holst, John H. Weare posted to mathematics quantum_mechanics by sobolevnrm to the group baker-group on 2009-03-18 11:27:13 as along with 1 person Fortran
	Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory [My Copy] The Journal of Chemical Physics, Vol. 129, No. 24. (2008) by Claudio Amovilli, Claudia Filippi, Franca M. Floris posted to electrostatics quantum_mechanics solvation by sobolevnrm to the group baker-group on 2009-03-04 13:11:41 as
	Efficient solution of Poisson's equation using discrete variable representation basis sets for Car--Parrinello ab initio molecular dynamics simulations with cluster boundary conditions [My Copy] The Journal of Chemical Physics, Vol. 129, No. 22. (2008) by Hee S. Lee, Mark E. Tuckerman posted to electrostatics mathematics multiscale quantum_mechanics by sobolevnrm to the group baker-group on 2009-03-03 15:36:07 as
	Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules [My Copy] The Journal of Chemical Physics, Vol. 123, No. 1. (2005) by Patricia Schaefer, Demian Riccardi, Qiang Cui posted to electrostatics quantum_mechanics by sobolevnrm to the group baker-group on 2009-02-18 12:33:48 as along with 1 person onufriev
	Quantum and Molecular Dynamics Study for Binding of Macrocyclic Inhibitors to Human α-Thrombin [My Copy] Biophysical Journal, Vol. 92, No. 12. (15 June 2007), pp. 4244-4253. by E. Wu, Y. Mei, K. Han, J. Zhang posted to protein-ligand_interactions quantum_mechanics thrombin by sobolevnrm to the group baker-group on 2009-02-18 12:25:35 as
	Dielectric relaxation in proteins: the computational perspective. [My Copy] Photosynthesis research (29 April 2008) by Thomas Simonson posted to electrostatics quantum_mechanics solvation by sobolevnrm to the group baker-group on 2008-07-09 11:33:04 as along with 3 people flbarroso chiufanlee dimka
	Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method [My Copy] Journal of Computational Chemistry, Vol. 21, No. 2. (2000), pp. 132-146. by Araz Jakalian, Bruce L. Bush, David B. Jack, Christopher I. Bayly posted to electrostatics molecular_dynamics molecular_simulation quantum_mechanics by sobolevnrm to the group baker-group on 2008-07-01 02:49:19 as along with 1 person dfgreen
	Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. [My Copy] J Comput Chem, Vol. 23, No. 16. (December 2002), pp. 1623-1641. by A. Jakalian, D. B. Jack, C. I. Bayly posted to electrostatics molecular_dynamics molecular_simulation quantum_mechanics by sobolevnrm to the group baker-group on 2008-07-01 02:46:11 as along with 3 people superpyrin lillekatt patricia
	Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules [My Copy] Journal of Chemical Theory and Computation, Vol. 1, No. 1. (1 January 2005), pp. 70-77. by Yu Takano, K. N. Houk posted to quantum_mechanics solvation by sobolevnrm to the group baker-group on 2008-06-30 12:23:59 as along with 1 person dimka
	Linear-scaling semiempirical quantum calculations for macromolecules [My Copy] The Journal of Chemical Physics, Vol. 105, No. 7. (1996), pp. 2744-2750. by Tai S. Lee, Darrin M. York, Weitao Yang posted to quantum_mechanics solvation by sobolevnrm to the group baker-group on 2008-06-30 12:13:04 as along with 1 person charris5
	A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution [My Copy] Chemical Physics Letters, Vol. 419, No. 1-3. (15 February 2006), pp. 240-244. by Takumi Hori, Hideaki Takahashi, Masayoshi Nakano, Tomoshige Nitta, Weitao Yang posted to quantum_mechanics solvation by sobolevnrm to the group baker-group on 2008-06-30 12:05:32 as
	Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model [My Copy] J. Phys. Chem. B, Vol. 101, No. 6. (6 February 1997), pp. 1051-1057. by C. Amovilli, B. Mennucci posted to nonpolar quantum_mechanics solvation by sobolevnrm to the group baker-group on 2008-06-29 21:17:39 as
	Ab Initio QM/MM Dynamics Simulation of the Tetrahedral Intermediate of Serine Proteases: Insights into the Active Site Hydrogen-Bonding Network [My Copy] J. Am. Chem. Soc., Vol. 124, No. 49. (11 December 2002), pp. 14780-14788. by M. Topf, P. Varnai, W. G. Richards posted to quantum_mechanics thrombin by sobolevnrm to the group baker-group on 2008-05-27 17:34:05 as
	CuZn Superoxide Dismutase Geometry Optimization, Energetics, and Redox Potential Calculations by Density Functional and Electrostatic Methods [My Copy] Inorg. Chem., Vol. 38, No. 5. (8 March 1999), pp. 940-950. by R. Konecny, J. Li, C. L. Fisher, V. Dillet, D. Bashford, L. Noodleman posted to electrostatics quantum_mechanics solvation by sobolevnrm to the group baker-group on 2008-05-05 18:03:09 as
	How Do SET-Domain Protein Lysine Methyltransferases Achieve the Methylation State Specificity? Revisited by Ab Initio QM/MM Molecular Dynamics Simulations [My Copy] J. Am. Chem. Soc., Vol. 130, No. 12. (26 March 2008), pp. 3806-3813. by P. Hu, S. Wang, Y. Zhang posted to pdb2pqr quantum_mechanics by sobolevnrm to the group baker-group on 2008-04-17 19:16:46 as
	Monitoring Biological Membrane-Potential Changes: A CI QM/MM Study [My Copy] J. Phys. Chem. B, Vol. 112, No. 8. (28 February 2008), pp. 2445-2455. by C. F. Rusu, H. Lanig, O. G. Othersen, C. Kryschi, T. Clark posted to biomembranes electrostatics quantum_mechanics by sobolevnrm to the group baker-group on 2008-03-03 12:16:36 as along with 1 person softsimu
	Multiscale modeling of materials based on force and charge density fidelity [My Copy] The Journal of Chemical Physics, Vol. 127, No. 22. (2007) by Aditi Mallik, Keith Runge, James W. Dufty, Hai P. Cheng posted to molecular_simulation multiscale quantum_mechanics by sobolevnrm to the group baker-group on 2008-01-24 12:34:30 as
	A quantum-chemical picture of hemoglobin affinity [My Copy] Proceedings of the National Academy of Sciences, Vol. 104, No. 47. (20 November 2007), pp. 18451-18455. by R. E. Alcantara, C. Xu, T. G. Spiro, V. Guallar posted to protein-ligand_interactions quantum_mechanics by sobolevnrm to the group baker-group on 2007-12-21 12:29:02 as along with 1 person ynaito
	General Performance of Density Functionals [My Copy] J. Phys. Chem. A (25 August 2007) by S. F. Sousa, P. A. Fernandes, M. J. Ramos posted to quantum_mechanics by sobolevnrm to the group baker-group on 2007-08-26 21:39:19 as
	Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni [My Copy] Journal of Chemical Theory and Computation, Vol. 3, No. 4. (2007), pp. 1349-67. by G. Zheng, H. A. Witek, Bobadova P. Parvanova, et al.S. Irle, D. G. Musaev, R. Prabhakar, K. Morokuma, M. Lundberg, M. Elstner, C. Köhler, T. Frauenheim posted to quantum_mechanics molecular_simulation metalloregulation by sobolevnrm to the group baker-group on 2007-07-15 22:17:37 as
	Systematic study of the boundary composition in Poisson Boltzmann calculations [My Copy] Journal of Computational Chemistry (in press) by P. Kar, Y. Wei, U. H. E. Hansmann, S. Höfinger posted to solvation quantum_mechanics electrostatics by sobolevnrm to the group baker-group on 2007-05-25 14:38:05 as
	Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density [My Copy] Physical Review B, Vol. 37, No. 2. (1988), pp. 785-9. by C. Lee, W. Yang, R. G. Parr posted to quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:38:05 as
	Density-functional exchange-energy approximation with correct asymptotic behavior [My Copy] Physical Review A, Vol. 38, No. 6. (1988), pp. 3098-100. by A. D. Becke posted to quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:38:05 as
	Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen [My Copy] Journal of Chemical Physics, Vol. 90, No. 2. (1989), pp. 1007-23. by T. H. Dunning posted to quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:38:05 as
	Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16--18 elements [My Copy] Journal of Chemical Physics, Vol. 119, No. 21. (2003), pp. 11113-23. by K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg posted to quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:38:05 as
	Acetylcholinesterase: Mechanisms of Covalent Inhibition of Wild-Type and H447I Mutant Determined by Computational Analyses [My Copy] Journal of the American Chemical Society (in press) by Y. Cheng, X. Cheng, Z. Radic, J. A. Mccammon posted to quantum_mechanics acetylcholinesterase by sobolevnrm to the group baker-group on 2007-05-25 14:38:05 as
	Solvation of positive ions in water: the dominant role of water--water interaction [My Copy] Journal of Physics: Condensed Matter, Vol. 19 (2007) by C. Krekeler, L. Delle Site posted to solvation quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:37:07 as
	A Base-Sugar-Phosphate Three-Layer ONIOM Model for Cation Binding: Relative Binding Affinities of Alkali Metal Ions for Phosphate Anion in DNA [My Copy] Journal of Chemical Theory and Computation (in press) by N. Sundaresan, C. H. Suresh posted to solvation quantum_mechanics nucleic_acids electrostatics by sobolevnrm to the group baker-group on 2007-05-25 14:37:07 as
	Hydrogen Bonding in Water [My Copy] Physical Review Letters, Vol. 91 (2003) by B. Chen, I. Ivanov, M. L. Klein, M. Parrinello posted to solvation quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:37:06 as
	Autoionization in Liquid Water [My Copy] Science, Vol. 291, No. 5511. (2001), pp. 2121-4. by P. L. Geissler, C. Dellago, D. Chandler, J. Hutter, M. Parrinello posted to solvation quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:37:06 as
	The multipole polarizabilities and hyperpolarizabilities of the water molecule in liquid state: an ab initio study [My Copy] Molecular Physics, Vol. 99, No. 13. (2001), pp. 1107-20. by A. V. Gubskaya, P. G. Kusalik posted to solvation quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:37:06 as
	An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface [My Copy] Science, Vol. 303, No. 5658. (2004), pp. 658-60. by I. F. W. Kuo, C. J. Mundy posted to solvation quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:37:06 as
	Liquid Water from First Principles: Investigation of Different Sampling Approaches [My Copy] Journal of Physical Chemistry B, Vol. 108, No. 34. (2004), pp. 12990-8. by I. F. W. Kuo, C. J. Mundy, M. J. Mcgrath, et al.J. I. Siepmann, J. Vandevondele, M. Sprik, J. Hutter, B. Chen, M. L. Klein, F. Mohamed, M. Krack, M. Parrinello posted to solvation quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:37:06 as
	Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties [My Copy] Journal of Chemical Theory and Computation (in press) by K. E. Riley, Op't B. T. Holt, Jr posted to quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:36:29 as
	Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water [My Copy] Proceedings of the National Academy of Sciences of the United States of America (in press) by J. L. Li, R. Car, C. Tang, N. S. Wingreen posted to solvation quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:36:29 as
	Electron correlation: The many-body problem at the heart of chemistry [My Copy] Journal of Computational Chemistry (in press) by D. P. Tew, W. Klopper, T. Helgaker posted to quantum_mechanics mathematics by sobolevnrm to the group baker-group on 2007-05-25 14:36:28 as
	Rank-ordering protein-ligand binding affinity by a quantum mechanics/molecular mechanics/Poisson-Boltzmann-surface area model [My Copy] Journal of Chemical Physics, Vol. 126 (2007) by M. Wang, C. F. Wong posted to quantum_mechanics protein-ligand_interactions electrostatics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Inhomogeneous electron gas [My Copy] Physical Review B, Vol. 136 (1964), pp. B864-71. by P. Hohenberg, W. Kohn posted to quantum_mechanics mathematics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Real-space multigrid-based approach to large-scale electronic structure calculations [My Copy] Physical Review B, Vol. 54, No. 20. (1996), pp. 14362-75. by E. L. Briggs, D. J. Sullivan, J. Bernholc posted to quantum_mechanics mathematics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Real-space mesh techniques in density-functional theory [My Copy] Reviews of Modern Physics, Vol. 72, No. 4. (2000), pp. 1041-80. by T. L. Beck posted to quantum_mechanics mathematics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method [My Copy] Journal of the Physical Society of Japan, Vol. 67, No. 11. (1998), pp. 3844-58. by E. Tsuchida, M. Tsukada posted to quantum_mechanics mathematics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Real-space finite-difference method for conductance calculations [My Copy] Physical Review B, Vol. 70 (2004) by P. A. Khomyakov, G. Brocks posted to quantum_mechanics mathematics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Finite-element implementation for electron transport in nanostructures [My Copy] Journal of Chemical Physics, Vol. 124 (2006) by P. Havu, V. Havu, M. J. Puska, M. H. Hakala, A. S. Foster, R. M. Nieminen posted to quantum_mechanics nanotech mathematics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Finite element methods in ab initio electronic structure calculations [My Copy] Modelling and Simulation in Materials Science and Engineering, Vol. 13, No. 3. (2005), pp. R71-R96. by J. E. Pask, P. A. Sterne posted to quantum_mechanics mathematics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations [My Copy] Journal of Structural Biology (in press) by Dal M. Peraro, K. Spiegel, G. Lamoureux, M. De Vivo, W. F. Degrado, M. L. Klein posted to quantum_mechanics metalloregulation by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Efficient Evaluation of Nonlocal Pseudopotentials via Euler Exponential Spline Interpolation [My Copy] ChemPhysChem, Vol. 6, No. 9. (2005), pp. 1827-35. by H. S. Lee, M. E. Tuckerman, G. J. Martyna posted to quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as
	Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit [My Copy] Journal of Chemical Physics, Vol. 125 (2006) by H. S. Lee, M. E. Tuckerman posted to solvation quantum_mechanics by sobolevnrm to the group baker-group on 2007-05-25 14:36:04 as

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Group: baker-group - with tag quantum_mechanics [71 articles] Export

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