**Accurate Condensed-Phase Quantum Chemistry - CRC Press Book**

Feynman, R. Finnis, M. A simple empirical N—body potential for transition metals. A 50, Frenkel, D. Understanding Molecular Simulation. San Diego: Academic press. Frenking, G. Theoretical Aspects of Transition Metal Catalysis. Topics in Organometallic Chemistry. Berlin: Springer. Gill, P. Intracule functional models.

C Phys. Goedecker, S. Linear scaling electronic structure methods in chemistry and physics. Goringe, C. Linear-scaling DFT—pseudopotential calculations on parallel computers. Habershon, S.

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Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics. Helgaker, T. Molecular Electronic Structure Theory. Chichester: Wiley. Hofmann, D. A new reactive potential for the molecular dynamics simulation of liquid water. Huang, Z. Entanglement as measure of electron—electron correlation in quantum chemistry calculations. Hummer, G. Are current molecular dynamics force fields too helical?

Jang, S. A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables. Jensen, F. Introduction to Computational Chemistry. Chichester: John Wiley and Sons Ltd. Jorgensen, W. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. The OPLS force field for proteins. Knight, C.

Defining condensed phase reactive force fields from ab initio molecular dynamics simulations: the case of the hydrated excess proton. Koch, W. Weinheim: Wiley—VCH.

Krilov, G. Quantum time correlation functions from complex time monte carlo simulations: a maximum entropy approach. Lammers, S. Reactive force fields for proton transfer dynamics. Leach, A. Molecular Modelling.

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Harlow: Prentice-Hall. Levine, I. Quantum Chemistry. Levy, Y. Water and proteins: a love—hate relationship. MacKerell, A. Empirical force fields for biological macromolecules: overview and issues. Biopolymers 56, Maginn, E. Molecular simulation of ionic liquids: current status and future opportunities. Matter Mahadevan, T.

Dissociative water potential for molecular dynamics simulations. Mamontov, E. Water-protein dynamic coupling and new opportunities for probing it at low to physiological temperatures in aqueous solutions. Manzano, D. Quantum entanglement in two-electron atomic models.

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## Computational Chemistry - Experiments in the Computer

A Math. Marx, D.

The nature of the hydrated excess proton in water. Nature , Maurer, S. Distance-dependent schwarz-based integral estimates for two-electron integrals: reliable lightness vs. Theoretical surface science and catalysis — calculations and concepts. Paesani, F. Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method.

Ponder, J. Force fields for protein simulations. Protein Chem. Pubmed Abstract Pubmed Full Text. Popelier, P.