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463 related items for PubMed ID: 18293950

  • 21. Valence bond calculations of hydrogen transfer reactions: a general predictive pattern derived from theory.
    Su P, Song L, Wu W, Hiberty PC, Shaik S.
    J Am Chem Soc; 2004 Oct 20; 126(41):13539-49. PubMed ID: 15479111
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  • 22. Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.
    Mo Y, Song L, Lin Y.
    J Phys Chem A; 2007 Aug 30; 111(34):8291-301. PubMed ID: 17655207
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  • 23. Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.
    He X, Wang B, Merz KM.
    J Phys Chem B; 2009 Jul 30; 113(30):10380-8. PubMed ID: 19575540
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  • 24. Ab initio calculations of free energy barriers for chemical reactions in solution: proton transfer in [FHF]-.
    Muller RP, Warshel A.
    Pac Symp Biocomput; 1996 Jul 30; ():524-38. PubMed ID: 9390256
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  • 25. Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems.
    Hodak M, Lu W, Bernholc J.
    J Chem Phys; 2008 Jan 07; 128(1):014101. PubMed ID: 18190179
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  • 26. Variational electrostatic projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations.
    Gregersen BA, York DM.
    J Phys Chem B; 2005 Jan 13; 109(1):536-56. PubMed ID: 16851046
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  • 27. Experimental/theoretical electrostatic properties of a styrylquinoline-type HIV-1 integrase inhibitor and its progenitors.
    Firley D, Courcot B, Gillet JM, Fraisse B, Zouhiri F, Desmaële D, d'Angelo J, Ghermani NE.
    J Phys Chem B; 2006 Jan 12; 110(1):537-47. PubMed ID: 16471566
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  • 28. General methodology to optimize damping functions to account for charge penetration effects in electrostatic calculations using multicentered multipolar expansions.
    Werneck AS, Filho TM, Dardenne LE.
    J Phys Chem A; 2008 Jan 17; 112(2):268-80. PubMed ID: 18095663
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  • 29. A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical-molecular-mechanical calculations.
    Biswas PK, Gogonea V.
    J Chem Phys; 2005 Oct 22; 123(16):164114. PubMed ID: 16268688
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  • 30. Potential energy surfaces and dynamics of Ni2+ ion aqueous solution: molecular dynamics simulation of the electronic absorption spectrum.
    Iuchi S, Morita A, Kato S.
    J Chem Phys; 2004 Nov 01; 121(17):8446-57. PubMed ID: 15511168
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  • 31. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.
    Liu H, Lu Z, Cisneros GA, Yang W.
    J Chem Phys; 2004 Jul 08; 121(2):697-706. PubMed ID: 15260596
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  • 32. Model potential approaches for describing the interaction of excess electrons with water clusters: incorporation of long-range correlation effects.
    Sommerfeld T, DeFusco A, Jordan KD.
    J Phys Chem A; 2008 Nov 06; 112(44):11021-35. PubMed ID: 18959395
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  • 33. XMVB: a program for ab initio nonorthogonal valence bond computations.
    Song L, Mo Y, Zhang Q, Wu W.
    J Comput Chem; 2005 Apr 15; 26(5):514-21. PubMed ID: 15704237
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  • 34. VBEFP: a valence bond approach that incorporates effective fragment potential method.
    Ying F, Chang X, Su P, Wu W.
    J Phys Chem A; 2012 Feb 23; 116(7):1846-53. PubMed ID: 22276645
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  • 35. A reactive bond orbital investigation of the Diels-Alder reaction between 1,3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses.
    Hirao H.
    J Comput Chem; 2008 Jul 15; 29(9):1399-407. PubMed ID: 18213608
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  • 36. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.
    Sumner I, Iyengar SS.
    J Phys Chem A; 2007 Oct 18; 111(41):10313-24. PubMed ID: 17894476
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  • 37. Charge transfer in the electron donor-acceptor complex BH3NH3.
    Mo Y, Song L, Wu W, Zhang Q.
    J Am Chem Soc; 2004 Mar 31; 126(12):3974-82. PubMed ID: 15038752
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  • 38. Covalent Excited States of Polyenes C2nH2n+2 (n = 2-8) and Polyenyl Radicals C2n-1H2n+1 (n = 2-8): An Ab Initio Valence Bond Study.
    Gu J, Lin Y, Ma B, Wu W, Shaik S.
    J Chem Theory Comput; 2008 Dec 09; 4(12):2101-7. PubMed ID: 26620481
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  • 39. Ab initio quality properties for macromolecules using the ADMA approach.
    Exner TE, Mezey PG.
    J Comput Chem; 2003 Dec 09; 24(16):1980-6. PubMed ID: 14531052
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  • 40. Dynamic and electrostatic effects in enzymatic processes. An analysis of the nucleophilic substitution reaction in haloalkane dehalogenase.
    Soriano A, Silla E, Tuñón I, Ruiz-López MF.
    J Am Chem Soc; 2005 Feb 16; 127(6):1946-57. PubMed ID: 15701029
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