Car, R,Parrinello, M.Unified approach for molecular dynamics and density‐functional theory.Phys Rev Lett1985, 55:2471–2474.

Andersen, HC.Molecular‐dynamics simulations at constant pressure and/or temperature.J Chem Phys1980, 72:2384–2393.

Parrinello, M,Rahman, A.Polymorphic transitions in single‐crystals—a new molecular‐dynamics method.J Appl Phys1981, 52:7182–7190.

Marx, D,Hutter, J.Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods.Cambridge: Cambridge University Press; 2009.

Hutter, J,Curioni, A.Car–Parrinello molecular dynamics on massively parallel computers.Chem Phys Chem2005, 6:1788–1793.

Laasonen, K,Pasquarello, A,Car, R,Lee, C,Vanderbilt, D.Car–Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.Phys Rev B1993, 47:10142–10153.

Blöchl, PE.Projector‐augmented wave method.Phys Rev B1994, 50:17953–17979.

Gygi, F.Adaptive Riemannian metric for plane‐wave electronic‐structure calculations.Europhys Lett1992, 19:617–622.

Lee, HS,Tuckerman, ME.*Ab initio* molecular dynamics with discrete variable representation basis sets: techniques and application to liquid water.J Phys Chem A 2006; 110:5549–5560.

Hartke, B,Carter, EA.Spin eigenstate‐dependent Hartree–Fock molecular‐dynamics.Chem Phys Lett1992, 189:358–362.

Schlegel, HB,Millam, JM,Iyengar, SS,G A Voth, ADD,Scuseria, GE,Frisch, MJ.*Ab initio* molecular dynamics: propagating the density matrix with Gaussian orbitals.J Chem Phys2001, 114:9758–9763.

Herbert, JM,Head‐Gordon, M.Curvy‐steps approach to constraint‐free extended–Lagrangian *ab initio* molecular dynamics, using atom‐centered basis functions: convergence toward Born–Oppenheimer trajectories.J Chem Phys2004, 121:11542–11556.

Hartke, B,Carter, EA.*Ab initio* molecular‐dynamics with correlated molecular wave‐functions—generalized valence bond molecular‐dynamics and simulated annealing.J Chem Phys1992, 97:6569–6578.

Gibson, DA,Carter, EA.Generalized valence bond molecular dynamics at constant temperature.Mol Phys1996, 89:1265–1276.

VandeVondele, J,Vita, AD.First‐principles molecular dynamics of metallic systems.Phys Rev B1999, 60:13241–13244.

Focher, P,Chiarotti, GL,Bernasconi, M,Tosatti, E,Parrinello, M.Structural phase transformations via first‐principles simulation.Europhys Lett1994, 26:345–351.

Benoit, M,Bernasconi, M,Focher, P,Parrinello, M.New high‐pressure phase of ice.Phys Rev Lett1996, 76:2934–2936.

Martoňák, R,Laio, A,Parrinello, M.Predicting crystal structures: the Parrinello–Rahman method revisited.Phys Rev Lett2003, 90:075503.

Bernasconi, M,Chiarotti, GL,Focher, P,Parrinello, M,Tosatti, E.Solid‐state polymerization of acetylene under pressure: *ab initio* simulation.Phys Rev Lett1997, 78:2008–2011.

Marx, D,Parrinello, M.*Ab initio* path‐integral molecular dynamics.Z Phys B1994, 95:143–144.

Tuckerman, ME,Marx, D,Klein, ML,Parrinello, M.Efficient and general algorithms for path integral Car–Parrinello molecular dynamics.J Chem Phys1996, 104:5579–5588.

Marx, D,Tuckerman, ME,Martyna, GJ.Quantum dynamics via adiabatic *ab initio* centroid molecular dynamics.Comput Phys Commun1999, 118:166–184.

Alavi, A,Kohanoff, J,Parrinello, M,Frenkel, D.*Ab Initio* molecular dynamics with excited electrons.Phys Rev Lett1994, 73:2599–2602.

Frank, I,Hutter, J,Marx, D,Parrinello, M.Molecular dynamics in low‐spin excited states.J Chem Phys1998, 108:4060–4069.

Bittner, ER,Kosov, DS.Car–Parrinello molecular dynamics on excited state surfaces.J Chem Phys1999, 110:6645–6656.

Doltsinis, NL,Marx, D.Nonadiabatic Car–Parrinello molecular dynamics.Phys Rev Lett2002, 88:166402.

Rick, SW,Stuart, SJ,Berne, BJ.Dynamical fluctuating charge force‐fields—application to liquid water.J Chem Phys1994, 101:6141–6156.

Remler, DK,Madden, PA.Molecular‐dynamics without effective potentials via the Car–Parrinello approach.Mol Phys1990, 70:921–966.

Galli, G,Pasquarello, A.First‐principles molecular dynamics. In:Allen, MP,Tildesley, DJ, eds.Computer Simulation in Chemical Physics.Dordrecht: Kluwer; 1993, 261–313.

Marx, D,Hutter, J.*Ab initio* molecular dynamics: theory and implementation. In:Grotendorst, J, ed.Modern Methods and Algorithms of Quantum Chemistry.Jülich, Germany: John von Neumann Institute for Computing, 2000, 301–449.

Niklasson, AMN,Tymczak, CJ,Challacombe, M.Time‐reversible Born‐Oppenheimer molecular dynamics.Phys Rev Lett 2006, 97.

Niklasson, AMN,Tymczak, CJ,Challacombe, M.Time‐reversible *ab initio* molecular dynamics.J Chem Phys 2007, 126.

Niklasson, AMN.Extended Born–Oppenheimer molecular dynamics.Phys Rev Lett 2008, 100.

Pastore, G,Smargiassi, E,Buda, F.Theory of *ab initio* molecular‐dynamics calculations.Phys Rev A1991, 44:6334–6347.

Bornemann, FA,Schütte, C.A mathematical investigation of the Car–Parrinello method.Numer Math1998, 78:359–376.

Galli, G,Parrinello, M.*Ab initio* molecular dynamics: principles and practical implementation. In:Meyer, M,Pontikis, V, eds.Computer Simulations in Materials Science.Dordrecht: Kluwer; 1991, 283–304.

Tuckerman, ME,Parrinello, M.Integrating the Car–Parrinello equations. I. Basic integration techniques.J Chem Phys1994, 101:1302–1315.

Tuckerman, ME,Parrinello, M.Integrating the Car–Parrinello equations. II. Multiple time scale techniques.J Chem Phys1994, 101:1316–1329.

Hutter, J,Parrinello, M,Vogel, S.Exponential transformation of molecular orbitals.J Chem Phys1994, 101:3862–3865.

Hutter, J,Tuckerman, ME,Parrinello, M.Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials.J Chem Phys1995, 102:859–871.

Tassone, F,Mauri, F,Car, R.Acceleration schemes for *ab initio* molecular‐dynamics simulations and electronic‐structure calculations.Phys Rev B1994, 50:10561–10573.

Iyengar, SS,Schlegel, HB,Millam, JM,Voth, GA,Scuseria, GE,Frisch, MJ.*Ab initio* molecular dynamics: propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass‐weighting, idempotency, energy conservation and choice of initial conditions.J Chem Phys2001, 115:10291–10302.

Blöchl, PE,Parrinello, M.Adiabaticity in first‐principles molecular dynamics.Phys Rev B1992, 45:9413–9416.

Tangney, P,Scandolo, S.How well to Car–Parrinello simulations reproduce the Born–Oppenheimer surface? Theory and examples.J Chem Phys2002, 116:14–24.

Tangney, P.On the theory underlying the Car–Parrinello method and the role of the fictitious mass parameter.J Chem Phys 2006, 124:044111.

Kuo, IFW,Mundy, CJ,McGrath, MJ,Siepmann, JI,VandeVondele, J,Sprik, M,Hutter, J,Chen, B,Klein, ML, et al.Liquid water from first principles: investigation of different sampling approaches.J Phys Chem B2004, 108:12990–12998.

Pulay, P,Fogarasi, G.Fock matrix dynamics.Chem Phys Lett2004, 386:272–278.

VandeVondele, J,Hutter, J.An efficient orbital transformation method for electronic structure calculations.J Chem Phys2003, 118:4365–4369.

VandeVondele, J,Krack, M,Mohamed, F,Parrinello, M,Chassaing, T,Hutter, J.QUICKSTEP: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach.Comput Phys Commun2005, 167:103–128.

Kolafa, J.Time‐reversible always stable predictor‐corrector method for molecular dynamics of polarizable molecules.J Comput Chem2004, 25:335–342.

Niklasson, AMN,Steneteg, P,Odell, A,Bock, N,Challacombe, M,Tymczak, CJ,Holmstroem, E,Zheng, G,Weber, V.Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation.J Chem Phys 2009, 130.

Odell, A,Delin, A,Johansson, B,Bock, N,Challacombe, M,Niklasson, AMN.Higher‐order symplectic integration in Born–Oppenheimer molecular dynamics.J Chem Phys2009, 131.

Steneteg, P,Abrikosov, IA,Weber, V,Niklasson, AMN.Wave function extended Lagrangian Born–Oppenheimer molecular dynamics.Phys Rev B2010, 82.

Krajewski, FR,Parrinello, M.Stochastic linear scaling for metals and nonmetals.Phys Rev B2005, 71.

Kühne, TD,Krack, M,Mohamed, FR,Parrinello, M.Efficient and accurate Car–Parrinello‐like approach to Born–Oppenheimer molecular dynamics.Phys Rev Lett 2007, 98:066401.

Dai, J,Yuan, J.Large‐scale efficient Langevin dynamics, and why it works.Europhys Lett 2009, 88.

Kühne, TD,Krack, M,Parrinello, M.Static and dynamical properties of liquid water from first principles by a novel Car–Parrinello‐like approach.J Chem Theory Comput2009, 5:235–241.

Harris, J.Simplified method for calculating the energy of weakly interacting fragments.Phys Rev B1985, 31:1770–1779.

Boero, M,Parrinello, M,Terakura, K,Weiss, H.Car–Parrinello study of Ziegler–Natta heterogeneous catalysis: stability and destabilization problems of the active site models.Mol Phys2002, 100:2935–2940.

Woo, TK,Margl, PM,Deng, L,Cavallo, L,Ziegler, T.Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and *ab initio* molecular dynamics.Catal Today1999, 50:479–500.

Carloni, P,Röthlisberger, U,Parrinello, M.The role and perspective of *ab initio* molecular dynamics in the study of biological systems.Acc Chem Res2002, 35:455–464.

Ancilotto, F,Chiarotti, GL,Scandolo, S,Tosatti, E.Dissociation of methane into hydrocarbons at extreme (planetary) pressure and temperature.Science1997, 275:1288–1290.