How valence bond theory can help you understand your (bio)chemical reaction.
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Shina Caroline Lynn Kamerlin | Avital Shurki | Etienne Derat | E. Derat | A. Shurki | Alexandre Barrozo | Alexandre Barrozo | Avital Shurki
[1] Arieh Warshel,et al. Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases. , 2006, The journal of physical chemistry. B.
[2] Arieh Warshel,et al. The empirical valence bond model: theory and applications , 2011 .
[3] P. Hiberty,et al. The essential role of charge-shift bonding in hypervalent prototype XeF₂. , 2013, Nature chemistry.
[4] P. Hiberty,et al. Quadruple bonding in C2 and analogous eight-valence electron species. , 2012, Nature chemistry.
[5] M. Tuckerman. Statistical Mechanics: Theory and Molecular Simulation , 2010 .
[6] Arieh Warshel,et al. Solute solvent dynamics and energetics in enzyme catalysis: the S(N)2 reaction of dehalogenase as a general benchmark. , 2004, Journal of the American Chemical Society.
[7] F. London,et al. Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik , 1927 .
[8] John C. Slater,et al. Directed Valence in Polyatomic Molecules , 1931 .
[9] P. Hiberty,et al. A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene. , 2010, Journal of the American Chemical Society.
[10] A. Shurki,et al. A VB/MM view of the identity S(N)2 valence-bond state correlation diagram in aqueous solution. , 2008, The journal of physical chemistry. A.
[11] Wei Wu,et al. Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding. , 2008, The journal of physical chemistry. A.
[12] Arieh Warshel,et al. Ab-initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution , 1996 .
[13] Nikolay V. Plotnikov,et al. Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model , 2014, Journal of chemical theory and computation.
[14] David L. Cooper,et al. Applications of spin-coupled valence bond theory , 1991 .
[15] Arieh Warshel,et al. Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks. , 2011, The journal of physical chemistry. B.
[16] A. Warshel,et al. Electrostatic basis for enzyme catalysis. , 2006, Chemical reviews.
[17] R. Mcweeny,et al. A spin‐free form of valence bond theory , 1988 .
[18] P. Hiberty,et al. Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond study. , 2006, Chemistry.
[19] P. Hiberty,et al. The valence bond workshop in Paris: the phoenix rises from the ashes or, has a love story with MO-based theories begun? , 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.
[20] Kazuhiko Kinosita,et al. ATP-driven stepwise rotation of FoF1-ATP synthase. , 2005, Proceedings of the National Academy of Sciences of the United States of America.
[21] Arieh Warshel,et al. Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase , 2011, Proceedings of the National Academy of Sciences.
[22] Arieh Warshel,et al. Realistic simulations of the coupling between the protomotive force and the mechanical rotation of the F0-ATPase , 2012, Proceedings of the National Academy of Sciences.
[23] W. Marsden. I and J , 2012 .
[24] A. Shurki,et al. Valence Bond‐Based Hybrid Quantum Mechanics Molecular Mechanics Approaches and Proper Inclusion of the Effect of the Surroundings , 2014 .
[25] 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.
[26] J. H. van Lenthe,et al. The valence‐bond self‐consistent field method (VB–SCF): Theory and test calculations , 1983 .
[27] S. Burgard. ISR , 1999 .
[28] A. Shurki,et al. Hybrid ab initio VB/MM method--a valence bond ride through classical landscapes. , 2005, The journal of physical chemistry. B.
[29] P. Hiberty,et al. Charge-shift bonding and its manifestations in chemistry. , 2009, Nature chemistry.
[30] Sason Shaik,et al. Classical valence bond approach by modern methods. , 2011, Chemical reviews.
[31] Philippe C. Hiberty,et al. Compact and accurate valence bond functions with different orbitals for different configurations: application to the two-configuration description of F2 , 1992 .
[32] P. Hiberty,et al. Charge-Shift Bonding in Group IVB Halides: A Valence Bond Study of MH3−Cl (M = C, Si, Ge, Sn, Pb) Molecules , 1999 .
[33] Sason Shaik,et al. Valence Bond Diagrams and Chemical Reactivity. , 1999, Angewandte Chemie.
[34] Donald G Truhlar,et al. VBSM: a solvation model based on valence bond theory. , 2008, The journal of physical chemistry. A.
[35] G. Frenking,et al. Critical comments on "One molecule, two atoms, three views, four bonds?". , 2013, Angewandte Chemie.
[36] G. G. Stokes. "J." , 1890, The New Yale Book of Quotations.
[37] Arieh Warshel,et al. An empirical valence bond approach for comparing reactions in solutions and in enzymes , 1980 .
[38] Rudolph A. Marcus,et al. Chemical and Electrochemical Electron-Transfer Theory , 1964 .
[39] W. Goddard,et al. Generalized valence bond description of bonding in low-lying states of molecules , 1973 .
[40] Arieh Warshel,et al. Computer Modeling of Chemical Reactions in Enzymes and Solutions , 1991 .
[41] A. Faessler,et al. Quasi-elastic electroproduction of charged $ \rho$ -mesons on nucleons , 2010 .
[42] Gilbert N. Lewis,et al. The Atom and the Molecule , 1916, Resonance.
[43] A. Warshel,et al. Examining methods for calculations of binding free energies: LRA, LIE, PDLD‐LRA, and PDLD/S‐LRA calculations of ligands binding to an HIV protease , 2000, Proteins.
[44] Arieh Warshel,et al. Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase , 2003, Proceedings of the National Academy of Sciences of the United States of America.
[45] Henry S Rzepa,et al. One molecule, two atoms, three views, four bonds? , 2013, Angewandte Chemie.
[46] Wei Wu,et al. XMVB : A program for ab initio nonorthogonal valence bond computations , 2005, J. Comput. Chem..
[47] Sason Shaik,et al. The charge-shift bonding concept. Electron-pair bonds with very large ionic-covalent resonance energies , 1992 .
[48] C. Umrigar,et al. Quantum Monte Carlo with Jastrow-valence-bond wave functions. , 2011, The Journal of chemical physics.
[49] Wei Wu,et al. DFVB: A Density-Functional-Based Valence Bond Method. , 2012, Journal of chemical theory and computation.
[50] Sason Shaik,et al. A Chemist's Guide to Valence Bond Theory , 2007 .