-
1
-
-
0004282301
-
-
(Benjamin/Cummings Publishing Co. Inc. Advanced Book Program)
-
Abraham, R. and Marsden, J. E. (1978). Foundations of mechanics (Benjamin/Cummings Publishing Co. Inc. Advanced Book Program).
-
(1978)
Foundations of mechanics
-
-
Abraham, R.1
Marsden, J.E.2
-
3
-
-
59149099805
-
A comparison of generalized Hybrid Monte-Carlo methods with and without momentum flip
-
Akhmatskaya, E., Bou-Rabee, N. and Reich, S. (2009). A comparison of generalized Hybrid Monte-Carlo methods with and without momentum flip, J. Comput. Phys. 228, 6, pp. 2256-2265.
-
(2009)
J. Comput. Phys
, vol.228
, Issue.6
, pp. 2256-2265
-
-
Akhmatskaya, E.1
Bou-Rabee, N.2
Reich, S.3
-
4
-
-
0001876793
-
Molecular dynamics by electronic computers
-
I. Prigogine (ed.), (Interscience, Wiley)
-
Alder, B. J. and Wainwright, W. T. (1956). Molecular dynamics by electronic computers, in I. Prigogine (ed.), Proc. of the Int. Symp. on Statistical Mechanical Theory of Transport Processes (Brussels, 1956) (Interscience, Wiley), pp. 97-131.
-
(1956)
Proc. of the Int. Symp. on Statistical Mechanical Theory of Transport Processes (Brussels, 1956)
, pp. 97-131
-
-
Alder, B.J.1
Wainwright, W.T.2
-
6
-
-
38949180800
-
Flow by mean curvature of surfaces of any codimension
-
(Birkhauser)
-
Ambrosio, L. and Soner, H. (1996a). Flow by mean curvature of surfaces of any codimension, in Variational methods for discontinuous structures (Como, 1994), Progr. Nonlinear Differential Equations Appl., Vol. 25 (Birkhauser), pp. 123-134.
-
(1996)
Variational methods for discontinuous structures (Como, 1994), Progr. Nonlinear Differential Equations Appl
, vol.25
, pp. 123-134
-
-
Ambrosio, L.1
Soner, H.2
-
7
-
-
0006528348
-
Level set approach to mean curvature flow in arbitrary codimension
-
Ambrosio, L. and Soner, H. (1996b). Level set approach to mean curvature flow in arbitrary codimension, J. Differential Geom. 43, 4, pp. 693-737.
-
(1996)
J. Differential Geom
, vol.43
, Issue.4
, pp. 693-737
-
-
Ambrosio, L.1
Soner, H.2
-
8
-
-
0010785740
-
-
(Societe Mathematique de France), in French
-
Ane, C., Blachere, S., Chafaï, D., Fougeres, P., Gentil, I., Malrieu, F., Roberto, C. and Scheffer, G. (2000). Sur les ingalités de Sobolev logarithmiques (Societe Mathematique de France), in French.
-
(2000)
Sur les ingalités de Sobolev logarithmiques
-
-
Ane, C.1
Blachere, S.2
Chafaï, D.3
Fougeres, P.4
Gentil, I.5
Malrieu, F.6
Roberto, C.7
Scheffer, G.8
-
9
-
-
0002042431
-
On convex Sobolev inequalities and the rate of convergence to equilibrium for Fokker-Planck type equations
-
Arnold, A., Markowich, P., Toscani, G. and Unterreiter, A. (2001). On convex Sobolev inequalities and the rate of convergence to equilibrium for Fokker-Planck type equations, Comm. Part. Diff. Eq. 26, pp. 43-100.
-
(2001)
Comm. Part. Diff. Eq
, vol.26
, pp. 43-100
-
-
Arnold, A.1
Markowich, P.2
Toscani, G.3
Unterreiter, A.4
-
11
-
-
0007806535
-
Diffusion Monte Carlo with a fixed number of walkers
-
Assaraf, R., Caffarel, M. and Khelif, A. (2000). Diffusion Monte Carlo with a fixed number of walkers, Phys. Rev. E 61, 4, pp. 4566-4575.
-
(2000)
Phys. Rev. E
, vol.61
, Issue.4
, pp. 4566-4575
-
-
Assaraf, R.1
Caffarel, M.2
Khelif, A.3
-
12
-
-
77949412635
-
The Wang-Landau algorithm for Monte-Carlo computation in general state spaces
-
Atchade, Y. F. and Liu, J. S. (2010). The Wang-Landau algorithm for Monte-Carlo computation in general state spaces, Stat. Sinica 20, 1, pp. 209-233.
-
(2010)
Stat. Sinica
, vol.20
, Issue.1
, pp. 209-233
-
-
Atchade, Y.F.1
Liu, J.S.2
-
13
-
-
3142550885
-
A path-sampling scheme for computing thermodynamic properties of a many-body system in a generalized ensemble
-
Athenes, M. (2004). A path-sampling scheme for computing thermodynamic properties of a many-body system in a generalized ensemble, Eur. Phys. J. B 38, pp. 651-663.
-
(2004)
Eur. Phys. J. B
, vol.38
, pp. 651-663
-
-
Athenes, M.1
-
14
-
-
10844282657
-
Equilibrium free energy estimates based on nonequilibrium work relations and extended dynamics
-
Atilgan, E. and Sun, S. X. (2004). Equilibrium free energy estimates based on nonequilibrium work relations and extended dynamics, J. Chem. Phys. 121, pp. 10392-10400.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 10392-10400
-
-
Atilgan, E.1
Sun, S.X.2
-
15
-
-
41849093720
-
Adaptively biased molecular dynamics for free-energy calculations
-
Babin, V., Roland, C. and Sagui, C. (2008). Adaptively biased molecular dynamics for free-energy calculations, J. Chem. Phys. 128, p. 134101.
-
(2008)
J. Chem. Phys
, vol.128
, pp. 134101
-
-
Babin, V.1
Roland, C.2
Sagui, C.3
-
16
-
-
0002432396
-
On Sobolev and logarithmic Sobolev inequalities for Markov semigroups
-
(World Scientific)
-
Bakry, D. (1997). On Sobolev and logarithmic Sobolev inequalities for Markov semigroups, in New trends in stochastic analysis (World Scientific), pp. 43-75.
-
(1997)
New trends in stochastic analysis
, pp. 43-75
-
-
Bakry, D.1
-
19
-
-
0030560429
-
The law of the Euler scheme for stochastic differential equations: I. Convergence rate of the distribution function
-
Bally, V. and Talay, D. (1995). The law of the Euler scheme for stochastic differential equations: I. Convergence rate of the distribution function, Probab. Theory Rel. 104, pp. 43-160.
-
(1995)
Probab. Theory Rel
, vol.104
, pp. 43-160
-
-
Bally, V.1
Talay, D.2
-
20
-
-
0002308425
-
The law of the Euler scheme for stochastic differential equations: II. Convergence rate of the density
-
Bally, V. and Talay, D. (1996). The law of the Euler scheme for stochastic differential equations: II. Convergence rate of the density, Monte-Carlo Methods and Applications 2, pp. 93-128.
-
(1996)
Monte-Carlo Methods and Applications
, vol.2
, pp. 93-128
-
-
Bally, V.1
Talay, D.2
-
21
-
-
38349091489
-
Well-tempered metadynamics: A smoothly converging and tunable free-energy method
-
Barducci, A., Bussi, G. and Parrinello, M. (2008). Well-tempered metadynamics: A smoothly converging and tunable free-energy method, Phys. Rev. Lett. 100, p. 020603.
-
(2008)
Phys. Rev. Lett
, vol.100
, pp. 020603
-
-
Barducci, A.1
Bussi, G.2
Parrinello, M.3
-
22
-
-
33749125733
-
Modified embedded-atom potentials for cubic materials and impurities
-
Baskes, M. I. (1992). Modified embedded-atom potentials for cubic materials and impurities, Phys. Rev. B 46, 5, pp. 2727-2742.
-
(1992)
Phys. Rev. B
, vol.46
, Issue.5
, pp. 2727-2742
-
-
Baskes, M.I.1
-
23
-
-
5244304444
-
Efficient estimation of free energy differences from Monte-Carlo data
-
Bennett, C. H. (1976). Efficient estimation of free energy differences from Monte-Carlo data, J. Comput. Phys. 22, pp. 245-268.
-
(1976)
J. Comput. Phys
, vol.22
, pp. 245-268
-
-
Bennett, C.H.1
-
24
-
-
2342648012
-
Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal “alchemical” path, and practical solutions
-
Blondel, A. (2004). Ensemble variance in free energy calculations by thermodynamic integration: theory, optimal “alchemical” path, and practical solutions, J. Comput. Chem. 25, pp. 985-993.
-
(2004)
J. Comput. Chem
, vol.25
, pp. 985-993
-
-
Blondel, A.1
-
25
-
-
0002829137
-
Exponential integrability and transportation cost related to logarithmic Sobolev inequalities
-
Bobkov, S. and Gotze, F. (1999). Exponential integrability and transportation cost related to logarithmic Sobolev inequalities, J. Funct. Anal. 163, 1, pp. 1-28.
-
(1999)
J. Funct. Anal
, vol.163
, Issue.1
, pp. 1-28
-
-
Bobkov, S.1
Gotze, F.2
-
26
-
-
0001471515
-
The Nose-Poincare method for constant temperature molecular dynamics
-
Bond, S. D., Leimkuhler, B. J. and Laird, B. B. (1999). The Nose-Poincare method for constant temperature molecular dynamics, J. Comput. Phys. 151, 1, pp. 114-134.
-
(1999)
J. Comput. Phys
, vol.151
, Issue.1
, pp. 114-134
-
-
Bond, S.D.1
Leimkuhler, B.J.2
Laird, B.B.3
-
27
-
-
0347548264
-
-
(Springer)
-
Bonnans, J. F., Gilbert, J. C., Lemaréchal, C. and Sagastizabal, C. A. (2002). Numerical optimization (Springer).
-
(2002)
Numerical optimization
-
-
Bonnans, J.F.1
Gilbert, J.C.2
Lemaréchal, C.3
Sagastizabal, C.A.4
-
28
-
-
0002658505
-
Homogenization of Hamiltonian system with a strong constraining potential
-
Bornemann, F. and Schütte, C. (1992). Homogenization of Hamiltonian system with a strong constraining potential, Physica D 102, pp. 57-77.
-
(1992)
Physica D
, vol.102
, pp. 57-77
-
-
Bornemann, F.1
Schütte, C.2
-
29
-
-
77951824442
-
Pathwise accuracy and ergodicity of metropolized integrators for SDEs
-
Bou-Rabee, N. and Vanden-Eijnden, E. (2009). Pathwise accuracy and ergodicity of metropolized integrators for SDEs, Commun. Pure Appl. Math. 63, 5, pp. 655-696.
-
(2009)
Commun. Pure Appl. Math
, vol.63
, Issue.5
, pp. 655-696
-
-
Bou-Rabee, N.1
Vanden-Eijnden, E.2
-
30
-
-
48749137581
-
Stochastic boundary conditions for molecular dynamics simulations of ST2 water
-
Brünger, A., Brooks, C. B. and Karplus, M. (1984). Stochastic boundary conditions for molecular dynamics simulations of ST2 water, Chem. Phys. Lett. 105, 5, pp. 495-500.
-
(1984)
Chem. Phys. Lett
, vol.105
, Issue.5
, pp. 495-500
-
-
Brünger, A.1
Brooks, C.B.2
Karplus, M.3
-
31
-
-
33644772083
-
Equilibrium free energies from nonequilibrium metadynamics
-
Bussi, G., Laio, A. and Parinello, M. (2006). Equilibrium free energies from nonequilibrium metadynamics, Phys. Rev. Lett. 96, p. 090601.
-
(2006)
Phys. Rev. Lett
, vol.96
, pp. 090601
-
-
Bussi, G.1
Laio, A.2
Parinello, M.3
-
32
-
-
10844287886
-
High-order averaging schemes with error bounds for thermodynamical properties calculations by molecular dynamics simulations
-
Cances, E., Castella, F., Chartier, P., Faou, E., Le Bris, C., Legoll, F. and Turinici, G. (2004). High-order averaging schemes with error bounds for thermodynamical properties calculations by molecular dynamics simulations, J. Chem. Phys. 121, 21, pp. 10346-10355.
-
(2004)
J. Chem. Phys
, vol.121
, Issue.21
, pp. 10346-10355
-
-
Cances, E.1
Castella, F.2
Chartier, P.3
Faou, E.4
Le Bris, C.5
Legoll, F.6
Turinici, G.7
-
33
-
-
17444370963
-
Long-time averaging for integrable Hamiltonian dynamics
-
Cances, E., Castella, F., Chartier, P., Faou, E., Le Bris, C., Legoll, F. and Turinici, G. (2005). Long-time averaging for integrable Hamiltonian dynamics, Numer. Math. 100, 2, pp. 211-232.
-
(2005)
Numer. Math
, vol.100
, Issue.2
, pp. 211-232
-
-
Cances, E.1
Castella, F.2
Chartier, P.3
Faou, E.4
Le Bris, C.5
Legoll, F.6
Turinici, G.7
-
34
-
-
0742317141
-
Computational quantum chemistry: A primer
-
P. G. Ciarlet and C. Le Bris (eds.), (Elsevier)
-
Cances, E., Defranceschi, M., Kutzelnigg, W., Le Bris, C. and Maday, Y. (2003). Computational quantum chemistry: A primer, in P. G. Ciarlet and C. Le Bris (eds.), Handbook of Numerical Analysis (Special volume on computational chemistry), Vol. X (Elsevier), pp. 3-270.
-
(2003)
Handbook of Numerical Analysis (Special volume on computational chemistry)
, vol.10
, pp. 3-270
-
-
Cances, E.1
Defranceschi, M.2
Kutzelnigg, W.3
Le Bris, C.4
Maday, Y.5
-
35
-
-
34547539797
-
Theoretical and numerical comparison of sampling methods for molecular dynamics
-
Cances, E., Legoll, F. and Stoltz, G. (2007). Theoretical and numerical comparison of sampling methods for molecular dynamics, Math. Model. Numer. Anal. 41, 2, pp. 351-390.
-
(2007)
Math. Model. Numer. Anal
, vol.41
, Issue.2
, pp. 351-390
-
-
Cances, E.1
Legoll, F.2
Stoltz, G.3
-
36
-
-
33747875704
-
-
(Springer-Verlag)
-
Canuto, C., Hussaini, Y., Quarteroni, A. and Zang, T. (2006). Spectral Methods: Fundamentals in Single Domains (Springer-Verlag).
-
(2006)
Spectral Methods: Fundamentals in Single Domains
-
-
Canuto, C.1
Hussaini, Y.2
Quarteroni, A.3
Zang, T.4
-
37
-
-
4243606192
-
Unified approach for molecular dynamics and density-functional theory
-
Car, R. and Parrinello, M. (1985). Unified approach for molecular dynamics and density-functional theory, Phys. Rev. Lett. 55, 22, pp. 2471-2474.
-
(1985)
Phys. Rev. Lett
, vol.55
, Issue.22
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
38
-
-
4243661501
-
Constrained reaction coordinate dynamics for the simulation of rare events
-
Carter, E. A., Ciccotti, G., Hynes, J. T. and Kapral, R. (1989). Constrained reaction coordinate dynamics for the simulation of rare events, Chem. Phys. Lett. 156, 5, pp. 472-477.
-
(1989)
Chem. Phys. Lett
, vol.156
, Issue.5
, pp. 472-477
-
-
Carter, E.A.1
Ciccotti, G.2
Hynes, J.T.3
Kapral, R.4
-
39
-
-
0031527297
-
On Monte-Carlo methods for estimating ratios of normalizing constants
-
Chen, M.-H. and Shao, Q.-M. (1997). On Monte-Carlo methods for estimating ratios of normalizing constants, Ann. Stat. 25, 4, pp. 1563-1594.
-
(1997)
Ann. Stat
, vol.25
, Issue.4
, pp. 1563-1594
-
-
Chen, M.-H.1
Shao, Q.-M.2
-
41
-
-
47949084920
-
Calculating free energy differences using perturbation theory
-
C. Chipot and A. Pohorille (eds.), (Springer)
-
Chipot, C. and Pohorille, A. (2007a). Calculating free energy differences using perturbation theory, in C. Chipot and A. Pohorille (eds.), Free energy calculations (Springer), pp. 33-75.
-
(2007)
Free energy calculations
, pp. 33-75
-
-
Chipot, C.1
Pohorille, A.2
-
43
-
-
24944568819
-
Blue Moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics
-
Ciccotti, G., Kapral, R. and Vanden-Eijnden, E. (2005). Blue Moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics, Chem. Phys. Chem. 6, 9, pp. 1809-1814.
-
(2005)
Chem. Phys. Chem
, vol.6
, Issue.9
, pp. 1809-1814
-
-
Ciccotti, G.1
Kapral, R.2
Vanden-Eijnden, E.3
-
44
-
-
38949150015
-
Projection of diffusions on submanifolds: Application to mean force computation
-
Ciccotti, G., Lelievre, T. and Vanden-Eijnden, E. (2008). Projection of diffusions on submanifolds: Application to mean force computation, Commun. Pure Appl. Math. 61, 3, pp. 371-408.
-
(2008)
Commun. Pure Appl. Math
, vol.61
, Issue.3
, pp. 371-408
-
-
Ciccotti, G.1
Lelievre, T.2
Vanden-Eijnden, E.3
-
45
-
-
70449387492
-
Numerical integrators for highly oscillatory Hamiltonian systems: A review
-
A. Mielke (ed.), (Springer)
-
Cohen, D., Jahnke, T., Lorenz, K. and Lubich, C. (2006). Numerical integrators for highly oscillatory Hamiltonian systems: A review, in A. Mielke (ed.), Analysis, Modeling and Simulation of Multiscale Problems (Springer), pp. 553-576.
-
(2006)
Analysis, Modeling and Simulation of Multiscale Problems
, pp. 553-576
-
-
Cohen, D.1
Jahnke, T.2
Lorenz, K.3
Lubich, C.4
-
46
-
-
0032023968
-
Nonequilibrium measurements of free energy-differences for microscopically reversible markovian systems
-
Crooks, G. E. (1998). Nonequilibrium measurements of free energy-differences for microscopically reversible markovian systems, J. Stat. Phys. 90, 5, pp. 1481-1487.
-
(1998)
J. Stat. Phys
, vol.90
, Issue.5
, pp. 1481-1487
-
-
Crooks, G.E.1
-
47
-
-
0000765761
-
Entropy production fluctuation theorem and the nonequilibrium work relation for free-energy differences
-
Crooks, G. E. (1999). Entropy production fluctuation theorem and the nonequilibrium work relation for free-energy differences, Phys. Rev. E 60, 3, pp. 2721-2726.
-
(1999)
Phys. Rev. E
, vol.60
, Issue.3
, pp. 2721-2726
-
-
Crooks, G.E.1
-
48
-
-
34548665330
-
Thermodynamic integration using constrained and unconstrained dynamics
-
C. Chipot and A. Pohorille (eds.), (Springer)
-
Darve, E. (2007). Thermodynamic integration using constrained and unconstrained dynamics, in C. Chipot and A. Pohorille (eds.), Free Energy Calculations (Springer), pp. 119-170.
-
(2007)
Free Energy Calculations
, pp. 119-170
-
-
Darve, E.1
-
49
-
-
0035935802
-
Calculating free energy using average forces
-
Darve, E. and Porohille, A. (2001). Calculating free energy using average forces, J. Chem. Phys. 115, pp. 9169-9183.
-
(2001)
J. Chem. Phys
, vol.115
, pp. 9169-9183
-
-
Darve, E.1
Porohille, A.2
-
50
-
-
0038412705
-
Calculating free energies using a scaled-force molecular dynamics algorithm
-
Darve, E., Wilson, M. and Pohorille, A. (2002). Calculating free energies using a scaled-force molecular dynamics algorithm, Mol. Sim. 28, 1-2, pp. 113-144.
-
(2002)
Mol. Sim
, vol.28
, Issue.1-2
, pp. 113-144
-
-
Darve, E.1
Wilson, M.2
Pohorille, A.3
-
51
-
-
45149103368
-
Dynamical stability of metastable states
-
Davies, E. (1982a). Dynamical stability of metastable states, J. Funct. Anal. 46, 3, pp. 373-386.
-
(1982)
J. Funct. Anal
, vol.46
, Issue.3
, pp. 373-386
-
-
Davies, E.1
-
52
-
-
0012986859
-
Metastable states of symmetric Markov semigroups I
-
Davies, E. (1982b). Metastable states of symmetric Markov semigroups I, Proc. London Math. Soc. 45, 3, pp. 133-150.
-
(1982)
Proc. London Math. Soc
, vol.45
, Issue.3
, pp. 133-150
-
-
Davies, E.1
-
53
-
-
84959756705
-
Metastable states of symmetric Markov semigroups II
-
Davies, E. (1982c). Metastable states of symmetric Markov semigroups II, J. London Math. Soc. 26, 3, pp. 541-556.
-
(1982)
J. London Math. Soc
, vol.26
, Issue.3
, pp. 541-556
-
-
Davies, E.1
-
54
-
-
0013035186
-
Spectral properties of metastable Markov semigroups
-
Davies, E. (1983). Spectral properties of metastable Markov semigroups, J. Funct. Anal. 52, pp. 315-329.
-
(1983)
J. Funct. Anal
, vol.52
, pp. 315-329
-
-
Davies, E.1
-
56
-
-
0002936641
-
Branching and interacting particle systems approximations of Feynman-Kac formulae with applications to nonlinear filtering
-
Del Moral, P. and Miclo, L. (2000). Branching and interacting particle systems approximations of Feynman-Kac formulae with applications to nonlinear filtering, Lect. Notes Math. 1729, pp. 1-145.
-
(2000)
Lect. Notes Math
, vol.1729
, pp. 1-145
-
-
Del Moral, P.1
Miclo, L.2
-
57
-
-
4444242987
-
On the calculation of reaction rate constants in the transition path ensemble
-
Dellago, C., Bolhuis, P. G. and Chandler, D. (1999). On the calculation of reaction rate constants in the transition path ensemble, J. Chem. Phys. 110, 14, pp. 6617-6625.
-
(1999)
J. Chem. Phys
, vol.110
, Issue.14
, pp. 6617-6625
-
-
Dellago, C.1
Bolhuis, P.G.2
Chandler, D.3
-
58
-
-
66749099419
-
Transition path sampling
-
Dellago, C., Bolhuis, P. G. and Geissler, P. L. (2002). Transition path sampling, Adv. Chem. Phys. 123, pp. 1-78.
-
(2002)
Adv. Chem. Phys
, vol.123
, pp. 1-78
-
-
Dellago, C.1
Bolhuis, P.G.2
Geissler, P.L.3
-
61
-
-
0032529893
-
The calculation of free-energy differences by constrained molecular-dynamics simulations
-
den Otter, W. and Briels, W. J. (1998). The calculation of free-energy differences by constrained molecular-dynamics simulations, J. Chem. Phys. 109, 11, pp. 4139-4146.
-
(1998)
J. Chem. Phys
, vol.109
, Issue.11
, pp. 4139-4146
-
-
Den Otter, W.1
Briels, W.J.2
-
62
-
-
0000280446
-
Thermodynamic integration of the free energy along a reaction coordinate in Cartesian coordinates
-
den Otter, W. K. (2000). Thermodynamic integration of the free energy along a reaction coordinate in Cartesian coordinates, J. Chem. Phys. 112, 17, pp. 7283-7292.
-
(2000)
J. Chem. Phys
, vol.112
, Issue.17
, pp. 7283-7292
-
-
Den Otter, W.K.1
-
63
-
-
77951779697
-
Free energy calculations: An efficient adaptive biasing potential method
-
Dickson, B., Legoll, F., Lelivre, T., Stoltz, G. and Fleura-Lessard, P. (2010). Free energy calculations: An efficient adaptive biasing potential method, J. Phys. Chem. B 114, 17, pp. 5823-5830.
-
(2010)
J. Phys. Chem. B
, vol.114
, Issue.17
, pp. 5823-5830
-
-
Dickson, B.1
Legoll, F.2
Lelivre, T.3
Stoltz, G.4
Fleura-Lessard, P.5
-
64
-
-
33646684004
-
Sequential Monte-Carlo samplers
-
Doucet, A., Del Moral, P. and Jasra, A. (2006). Sequential Monte-Carlo samplers, J. Roy. Stat. Soc. B 68, 3, pp. 411-436.
-
(2006)
J. Roy. Stat. Soc. B
, vol.68
, Issue.3
, pp. 411-436
-
-
Doucet, A.1
Del Moral, P.2
Jasra, A.3
-
66
-
-
4243137056
-
Hybrid Monte-Carlo
-
Duane, S., Kennedy, A. D., Pendleton, B. J. and Roweth, D. (1987). Hybrid Monte-Carlo, Phys. Lett. B 195, 2, pp. 216-222.
-
(1987)
Phys. Lett. B
, vol.195
, Issue.2
, pp. 216-222
-
-
Duane, S.1
Kennedy, A.D.2
Pendleton, B.J.3
Roweth, D.4
-
68
-
-
17044437988
-
Metastability, conformation dynamics, and transition pathways in complex systems
-
S. Attinger and P. Koumoutsakos (eds.), (Springer, Berlin)
-
E, W. and Vanden-Eijnden, E. (2004). Metastability, conformation dynamics, and transition pathways in complex systems, in S. Attinger and P. Koumoutsakos (eds.), Multiscale Modelling and Simulation, Lect. Notes Comput. Sci. Eng., Vol. 39 (Springer, Berlin), pp. 35-68.
-
(2004)
Multiscale Modelling and Simulation, Lect. Notes Comput. Sci. Eng
, vol.39
, pp. 35-68
-
-
E, W.1
Vanden-Eijnden, E.2
-
69
-
-
0002344794
-
Bootstrap methods: Another look at the jackknife
-
Efron, B. (1979). Bootstrap methods: Another look at the jackknife, Ann. Stat. 7, pp. 1-26.
-
(1979)
Ann. Stat
, vol.7
, pp. 1-26
-
-
Efron, B.1
-
70
-
-
34547523376
-
Diffusion Monte-Carlo method: Numerical analysis in a simple case
-
El Makrini, M., Jourdain, B. and Lelievre, T. (2007). Diffusion Monte-Carlo method: numerical analysis in a simple case, Math. Model. Numer. Anal. 41, 2, pp. 189-213.
-
(2007)
Math. Model. Numer. Anal
, vol.41
, Issue.2
, pp. 189-213
-
-
El Makrini, M.1
Jourdain, B.2
Lelievre, T.3
-
75
-
-
34547853476
-
Nose-Hoover dynamics in a shaker
-
Faou, E. (2006). Nose-Hoover dynamics in a shaker, J. Chem. Phys. 124, p. 184104.
-
(2006)
J. Chem. Phys
, vol.124
, pp. 184104
-
-
Faou, E.1
-
76
-
-
67650716388
-
Conservative stochastic differential equations: Mathematical and numerical analysis
-
Faou, E. and Lelievre, T. (2009). Conservative stochastic differential equations: Mathematical and numerical analysis, Math. Comput. 78, pp. 2047-2074.
-
(2009)
Math. Comput
, vol.78
, pp. 2047-2074
-
-
Faou, E.1
Lelievre, T.2
-
77
-
-
33646987405
-
Optimized Monte-Carlo data analysis
-
Ferrenberg, A. M. and Swendsen, R. H. (1989). Optimized Monte-Carlo data analysis, Phys. Rev. Lett. 63, 12, pp. 1195-1198.
-
(1989)
Phys. Rev. Lett
, vol.63
, Issue.12
, pp. 1195-1198
-
-
Ferrenberg, A.M.1
Swendsen, R.H.2
-
79
-
-
0016273821
-
Classical statistical mechanics of constraints: A theorem and application to polymers
-
Fixman, M. (1974). Classical statistical mechanics of constraints: A theorem and application to polymers, Proc. Nat. Acad. Sci. USA 71, 8, pp. 3050-3053.
-
(1974)
Proc. Nat. Acad. Sci. USA
, vol.71
, Issue.8
, pp. 3050-3053
-
-
Fixman, M.1
-
80
-
-
33845539992
-
Simulation of polymer dynamics. I. General theory
-
Fixman, M. (1978). Simulation of polymer dynamics. I. General theory, J. Chem. Phys. 69, pp. 1527-1537.
-
(1978)
J. Chem. Phys
, vol.69
, pp. 1527-1537
-
-
Fixman, M.1
-
81
-
-
36549102647
-
Error estimates on averages of correlated fata
-
Flyvbjerg, H. and Petersen, H. G. (1989). Error estimates on averages of correlated fata, J. Chem. Phys. 91, pp. 461-466.
-
(1989)
J. Chem. Phys
, vol.91
, pp. 461-466
-
-
Flyvbjerg, H.1
Petersen, H.G.2
-
82
-
-
33644848399
-
Molecular dynamics simulations of the complete satellite tobacco mosaic virus
-
Freddolino, P. L., Arkhipov, A. S., Larson, S. B., McPherson, A. and Schulten, K. (2006). Molecular dynamics simulations of the complete satellite tobacco mosaic virus, Structure 14, pp. 437-449.
-
(2006)
Structure
, vol.14
, pp. 437-449
-
-
Freddolino, P.L.1
Arkhipov, A.S.2
Larson, S.B.3
McPherson, A.4
Schulten, K.5
-
83
-
-
7244229982
-
Some remarks on the Smoluchowski-Kramers approximation
-
Freidlin, M. (2004). Some remarks on the Smoluchowski-Kramers approximation, J. Stat. Phys. 117, 3-4, pp. 617-634.
-
(2004)
J. Stat. Phys
, vol.117
, Issue.3-4
, pp. 617-634
-
-
Freidlin, M.1
-
86
-
-
0003580191
-
-
Texts and Monographs in Physics (Springer)
-
Gallavotti, G. (1999). Statistical Mechanics, Texts and Monographs in Physics (Springer).
-
(1999)
Statistical Mechanics
-
-
Gallavotti, G.1
-
87
-
-
0000736067
-
Simulating normalizing constants: From importance sampling to bridge sampling to path sampling
-
Gelman, A. and Meng, X. L. (1998). Simulating normalizing constants: from importance sampling to bridge sampling to path sampling, Stat. Sci. 13, 2, pp. 163-185.
-
(1998)
Stat. Sci
, vol.13
, Issue.2
, pp. 163-185
-
-
Gelman, A.1
Meng, X.L.2
-
89
-
-
84972511893
-
Practical Markov chain Monte Carlo (with discussion)
-
Geyer, C. J. (1992). Practical Markov chain Monte Carlo (with discussion), Stat. Sci. 7, 4, pp. 473-511.
-
(1992)
Stat. Sci
, vol.7
, Issue.4
, pp. 473-511
-
-
Geyer, C.J.1
-
94
-
-
0242268467
-
Bias and error in estimates of equilibrium free-energy differences from nonequilibrium measurements
-
Gore, J., Ritort, F. and Bustamante, C. (2003). Bias and error in estimates of equilibrium free-energy differences from nonequilibrium measurements, Proc. Nat. Acad. Sci. USA 100, 22, pp. 12564-12569.
-
(2003)
Proc. Nat. Acad. Sci. USA
, vol.100
, Issue.22
, pp. 12564-12569
-
-
Gore, J.1
Ritort, F.2
Bustamante, C.3
-
95
-
-
0001429116
-
Logarithmic Sobolev inequalities
-
Gross, L. (1975). Logarithmic Sobolev inequalities, Amer. J. Math. 97, 4, pp. 1061-1083.
-
(1975)
Amer. J. Math
, vol.97
, Issue.4
, pp. 1061-1083
-
-
Gross, L.1
-
96
-
-
77952045424
-
A two-scale approach to logarithmic Sobolev inequalities and the hydrodynamic limit
-
Grunewald, N., Otto, F., Villani, C. and Westdickenberg, M. G. (2009). A two-scale approach to logarithmic Sobolev inequalities and the hydrodynamic limit, Ann. Inst. H. Poincar Probab. Statist. 45, 2, pp. 302-351.
-
(2009)
Ann. Inst. H. Poincar Probab. Statist
, vol.45
, Issue.2
, pp. 302-351
-
-
Grunewald, N.1
Otto, F.2
Villani, C.3
Westdickenberg, M.G.4
-
97
-
-
70349774467
-
Characteristic of Bennett’s acceptance ratio method
-
Hahn, A. M. and Then, H. (2009). Characteristic of Bennett’s acceptance ratio method, Phys. Rev. E 80, 3, p. 031111.
-
(2009)
Phys. Rev. E
, vol.80
, Issue.3
, pp. 031111
-
-
Hahn, A.M.1
Then, H.2
-
98
-
-
0346830423
-
Geometric numerical integration illustrated by the Stormer-Verlet method
-
Hairer, E., Lubich, C. and Wanner, G. (2003). Geometric numerical integration illustrated by the Stormer-Verlet method, Acta Numerica 12, pp. 399-450.
-
(2003)
Acta Numerica
, vol.12
, pp. 399-450
-
-
Hairer, E.1
Lubich, C.2
Wanner, G.3
-
99
-
-
0003835647
-
-
(Springer-Verlag)
-
Hairer, E., Lubich, C. and Wanner, G. (2006). Geometric Numerical Integration: Structure-Preserving Algorithms for Ordinary Differential Equations, Springer Series in Computational Mathematics, Vol. 31 (Springer-Verlag).
-
(2006)
Geometric Numerical Integration: Structure-Preserving Algorithms for Ordinary Differential Equations, Springer Series in Computational Mathematics
, vol.31
-
-
Hairer, E.1
Lubich, C.2
Wanner, G.3
-
100
-
-
38349019840
-
An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics
-
Hartmann, C. (2008). An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics, J. Stat. Phys. 130, 4, pp. 687-711.
-
(2008)
J. Stat. Phys
, vol.130
, Issue.4
, pp. 687-711
-
-
Hartmann, C.1
-
101
-
-
26844557034
-
A constrained Hybrid Monte-Carlo algorithm and the problem of calculating the free energy in several variables
-
Hartmann, C. and Schutte, C. (2005a). A constrained Hybrid Monte-Carlo algorithm and the problem of calculating the free energy in several variables, Z. Angew. Math. Mech. 85, 10, pp. 700-710.
-
(2005)
Z. Angew. Math. Mech
, vol.85
, Issue.10
, pp. 700-710
-
-
Hartmann, C.1
Schutte, C.2
-
102
-
-
85129686405
-
A geometric approach to constrained molecular dynamics and free-energy
-
Hartmann, C. and Schutte, C. (2005b). A geometric approach to constrained molecular dynamics and free-energy, Commun. Math. Sci. 3, 1, pp. 1-20.
-
(2005)
Commun. Math. Sci
, vol.3
, Issue.1
, pp. 1-20
-
-
Hartmann, C.1
Schutte, C.2
-
104
-
-
77956890234
-
Monte Carlo sampling methods using Markov chains and their applications
-
Hastings, W. K. (1970). Monte Carlo sampling methods using Markov chains and their applications, Biometrika 57, pp. 97-109.
-
(1970)
Biometrika
, vol.57
, pp. 97-109
-
-
Hastings, W.K.1
-
105
-
-
0035826435
-
A “fast growth” method of computing free-energy differences
-
Hendrix, D. A. and Jarzynski, C. (2001). A “fast growth” method of computing free-energy differences, J. Chem. Phys. 114, pp. 5974-5981.
-
(2001)
J. Chem. Phys
, vol.114
, pp. 5974-5981
-
-
Hendrix, D.A.1
Jarzynski, C.2
-
106
-
-
4344660645
-
Overcoming free-energy barriers using unconstrained molecular dynamics simulations
-
Henin, J. and Chipot, C. (2004). Overcoming free-energy barriers using unconstrained molecular dynamics simulations, J. Chem. Phys. 121, pp. 29042914.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 2904-2914
-
-
Henin, J.1
Chipot, C.2
-
107
-
-
0028461178
-
Brownian motion with stiff bonds and rigid constraints
-
Hinch, E. J. (1994). Brownian motion with stiff bonds and rigid constraints, J. Non-Newtonian Fluid Mech. 271, pp. 219-234.
-
(1994)
J. Non-Newtonian Fluid Mech
, vol.271
, pp. 219-234
-
-
Hinch, E.J.1
-
108
-
-
0001359676
-
Logarithmic Sobolev inequalities and stochastic Ising models
-
Holley, R. and Stroock, D. (1987). Logarithmic Sobolev inequalities and stochastic Ising models, J. Stat. Phys. 46, pp. 1159-1194.
-
(1987)
J. Stat. Phys
, vol.46
, pp. 1159-1194
-
-
Holley, R.1
Stroock, D.2
-
109
-
-
0001538909
-
Canonical dynamics - Equilibrium phase-space distributions
-
Hoover, W. G. (1985). Canonical dynamics - Equilibrium phase-space distributions, Phys. Rev. A 31, 3, pp. 1695-1697.
-
(1985)
Phys. Rev. A
, vol.31
, Issue.3
, pp. 1695-1697
-
-
Hoover, W.G.1
-
110
-
-
15244346736
-
Hypoelliptic second order differential equations
-
Hormander, L. (1967). Hypoelliptic second order differential equations, Acta Math. 119, pp. 147-171.
-
(1967)
Acta Math
, vol.119
, pp. 147-171
-
-
Hormander, L.1
-
111
-
-
0009349032
-
A generalized guided Monte Carlo algorithm
-
Horowitz, A. M. (1991). A generalized guided Monte Carlo algorithm, Phys. Lett. B 268, pp. 247-252.
-
(1991)
Phys. Lett. B
, vol.268
, pp. 247-252
-
-
Horowitz, A.M.1
-
113
-
-
83255166989
-
Metastability and dominant eigenvalues of transfer operators
-
B. Leimkuhler, C. Chipot, R. Elber, A. Laaksonen, A. Mark, T. Schlick, C. Schutte and R. Skeel (eds.), (Springer)
-
Huisinga, W. and Schmidt, B. (2006). Metastability and dominant eigenvalues of transfer operators, in B. Leimkuhler, C. Chipot, R. Elber, A. Laaksonen, A. Mark, T. Schlick, C. Schutte and R. Skeel (eds.), New Algorithms for Macromolecular Simulation (Springer), pp. 167-182.
-
(2006)
New Algorithms for Macromolecular Simulation
, pp. 167-182
-
-
Huisinga, W.1
Schmidt, B.2
-
114
-
-
0030516672
-
Exchange Monte-Carlo method and application to spin glass simulations
-
Hukushima, K. and Nemoto, K. (1996). Exchange Monte-Carlo method and application to spin glass simulations, J. Phys. Soc. Jpn. 65, 6, pp. 1604-1608.
-
(1996)
J. Phys. Soc. Jpn
, vol.65
, Issue.6
, pp. 1604-1608
-
-
Hukushima, K.1
Nemoto, K.2
-
115
-
-
62849098480
-
Nonequilibrium methods for equilibrium free-energy calculations
-
C. Chipot and A. Pohorille (eds.), (Springer)
-
Hummer, G. (2007). Nonequilibrium methods for equilibrium free-energy calculations, in C. Chipot and A. Pohorille (eds.), Free Energy Calculations (Springer), pp. 171-198.
-
(2007)
Free Energy Calculations
, pp. 171-198
-
-
Hummer, G.1
-
116
-
-
0035957434
-
Free-energy reconstruction from nonequilibrium single-molecule pulling experiments
-
Hummer, G. and Szabo, A. (2001). Free-energy reconstruction from nonequilibrium single-molecule pulling experiments, Proc. Nat. Acad. Sci. USA 98, 7, pp. 3658-3661.
-
(2001)
Proc. Nat. Acad. Sci. USA
, vol.98
, Issue.7
, pp. 3658-3661
-
-
Hummer, G.1
Szabo, A.2
-
117
-
-
0041810451
-
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
-
Iannuzzi, M., Laio, A. and Parrinello, M. (2003). Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics, Phys. Rev. Lett. 90, 23, p. 238302.
-
(2003)
Phys. Rev. Lett
, vol.90
, Issue.23
, pp. 238302
-
-
Iannuzzi, M.1
Laio, A.2
Parrinello, M.3
-
119
-
-
4244116139
-
Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach
-
Jarzynski, C. (1997a). Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach, Phys. Rev. E 56, 5, pp. 5018-5035.
-
(1997)
Phys. Rev. E
, vol.56
, Issue.5
, pp. 5018-5035
-
-
Jarzynski, C.1
-
120
-
-
4243754128
-
Nonequilibrium equality for free energy differences
-
Jarzynski, C. (1997b). Nonequilibrium equality for free energy differences, Phys. Rev. Lett. 78, 14, pp. 2690-2693.
-
(1997)
Phys. Rev. Lett
, vol.78
, Issue.14
, pp. 2690-2693
-
-
Jarzynski, C.1
-
121
-
-
33645666178
-
Rare events and the convergence of exponentially averaged work values
-
Jarzynski, C. (2006). Rare events and the convergence of exponentially averaged work values, Phys. Rev. E 73, p. 046105.
-
(2006)
Phys. Rev. E
, vol.73
, pp. 046105
-
-
Jarzynski, C.1
-
122
-
-
34547863202
-
On population-based simulation for static inference
-
Jasra, A., Stephens, D. A. and Holmes, C. C. (2007). On population-based simulation for static inference, Stat. Comput. 17, 3, pp. 263-279.
-
(2007)
Stat. Comput
, vol.17
, Issue.3
, pp. 263-279
-
-
Jasra, A.1
Stephens, D.A.2
Holmes, C.C.3
-
123
-
-
84967370710
-
Existence, uniqueness and convergence of a particle approximation for the Adaptive Biasing Force process, Accepted for publication
-
Jourdain, B., Lelievre, T. and Roux, R. (2009). Existence, uniqueness and convergence of a particle approximation for the Adaptive Biasing Force process, Accepted for publication in Math. Model. Numer. Anal.
-
(2009)
Math. Model. Numer. Anal
-
-
Jourdain, B.1
Lelievre, T.2
Roux, R.3
-
125
-
-
33646471468
-
Statistical mechanics of fluid mixtures
-
Kirkwood, J. G. (1935). Statistical mechanics of fluid mixtures, J. Chem. Phys. 3, 5, pp. 300-313.
-
(1935)
J. Chem. Phys
, vol.3
, Issue.5
, pp. 300-313
-
-
Kirkwood, J.G.1
-
126
-
-
0001633088
-
Recurrence and invariant measures for degenerate diffusions
-
Kliemann, W. (1987). Recurrence and invariant measures for degenerate diffusions, Ann. Probab. 15, 2, pp. 690-707.
-
(1987)
Ann. Probab
, vol.15
, Issue.2
, pp. 690-707
-
-
Kliemann, W.1
-
127
-
-
0043173938
-
A theory of statistical models for Monte-Carlo integration
-
Kong, A., McCullagh, P., Meng, X. L., Nicolae, D. and Tan, Z. (2003). A theory of statistical models for Monte-Carlo integration, J. Roy. Stat. Soc. B 65, 3, pp. 585-618.
-
(2003)
J. Roy. Stat. Soc. B
, vol.65
, Issue.3
, pp. 585-618
-
-
Kong, A.1
McCullagh, P.2
Meng, X.L.3
Nicolae, D.4
Tan, Z.5
-
128
-
-
84986519238
-
The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
-
Kumar, S., Bouzida, D., Swendsen, R. H., Kollman, P. A. and Rosenberg, J. M. (1992). The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method, J. Comput. Chem. 13, 8, pp. 1011-1021.
-
(1992)
J. Comput. Chem
, vol.13
, Issue.8
, pp. 1011-1021
-
-
Kumar, S.1
Bouzida, D.2
Swendsen, R.H.3
Kollman, P.A.4
Rosenberg, J.M.5
-
129
-
-
0347975177
-
Long-term behaviour of large mechanical systems with random initial data
-
Kupferman, R., Stuart, A. M., Terry, J. R. and Tupper, P. F. (2002). Long-term behaviour of large mechanical systems with random initial data, Stoch. Dynam. 2, 4, pp. 1-30.
-
(2002)
Stoch. Dynam
, vol.2
, Issue.4
, pp. 1-30
-
-
Kupferman, R.1
Stuart, A.M.2
Terry, J.R.3
Tupper, P.F.4
-
134
-
-
33846889576
-
Derivation of symplectic numerical schemes for highly oscillatory Hamiltonian systems
-
Le Bris, C. and Legoll, F. (2007). Derivation of symplectic numerical schemes for highly oscillatory Hamiltonian systems, C. R. Acad. Sci. Paris Série I 344, 4, pp. 277-282.
-
(2007)
C. R. Acad. Sci. Paris Série I
, vol.344
, Issue.4
, pp. 277-282
-
-
Le Bris, C.1
Legoll, F.2
-
135
-
-
42749101300
-
On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations
-
Lechner, W. and Dellago, C. (2007). On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations, J. Stat. Mech.-Theory E., p. P04001.
-
(2007)
J. Stat. Mech.-Theory E
-
-
Lechner, W.1
Dellago, C.2
-
136
-
-
34247162359
-
Non-ergodicity of the Nose-Hoover thermostatted harmonic oscillator
-
Legoll, F., Luskin, M. and Moeckel, R. (2007). Non-ergodicity of the Nose-Hoover thermostatted harmonic oscillator, Arch. Ration. Mech. Anal. 184, pp. 449-463.
-
(2007)
Arch. Ration. Mech. Anal
, vol.184
, pp. 449-463
-
-
Legoll, F.1
Luskin, M.2
Moeckel, R.3
-
137
-
-
67650763419
-
Non-ergodicity of Nose-Hoover dynamics
-
Legoll, F., Luskin, M. and Moeckel, R. (2009). Non-ergodicity of Nose-Hoover dynamics, Nonlinearity 22, pp. 1673-1694.
-
(2009)
Nonlinearity
, vol.22
, pp. 1673-1694
-
-
Legoll, F.1
Luskin, M.2
Moeckel, R.3
-
139
-
-
0000408065
-
Symplectic numerical integrators in constrained Hamiltonian systems
-
Leimkuhler, B. J. and Skeel, R. D. (1994). Symplectic numerical integrators in constrained Hamiltonian systems, J. Comput. Phys. 112, 1, pp. 117-125.
-
(1994)
J. Comput. Phys
, vol.112
, Issue.1
, pp. 117-125
-
-
Leimkuhler, B.J.1
Skeel, R.D.2
-
140
-
-
60949099340
-
A general two-scale criteria for logarithmic Sobolev inequalities
-
Lelievre, T. (2009). A general two-scale criteria for logarithmic Sobolev inequalities, J. Funct. Anal. 256, 7, pp. 2211-2221.
-
(2009)
J. Funct. Anal
, vol.256
, Issue.7
, pp. 2211-2221
-
-
Lelievre, T.1
-
141
-
-
84967514470
-
Longtime convergence of an adaptive biasing force method: The bi-channel case
-
00477302
-
Lelievre, T. and Minoukadeh, K. (2010). Longtime convergence of an adaptive biasing force method: The bi-channel case, Hal preprint 00477302.
-
(2010)
Hal preprint
-
-
Lelievre, T.1
Minoukadeh, K.2
-
142
-
-
33847239163
-
Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case
-
Lelievre, T., Rousset, M. and Stoltz, G. (2007a). Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case, J. Comput. Phys. 222, 2, pp. 624-643.
-
(2007)
J. Comput. Phys
, vol.222
, Issue.2
, pp. 624-643
-
-
Lelievre, T.1
Rousset, M.2
Stoltz, G.3
-
143
-
-
34147094596
-
Computation of free energy profiles with adaptive parallel dynamics
-
Lelievre, T., Rousset, M. and Stoltz, G. (2007b). Computation of free energy profiles with adaptive parallel dynamics, J. Chem,. Phys. 126, p. 134111.
-
(2007)
J. Chem,. Phys
, vol.126
, pp. 134111
-
-
Lelievre, T.1
Rousset, M.2
Stoltz, G.3
-
144
-
-
45149117115
-
Long-time convergence of an Adaptive Biasing Force method
-
Lelievre, T., Rousset, M. and Stoltz, G. (2008). Long-time convergence of an Adaptive Biasing Force method, Nonlinearity 21, pp. 1155-1181.
-
(2008)
Nonlinearity
, vol.21
, pp. 1155-1181
-
-
Lelievre, T.1
Rousset, M.2
Stoltz, G.3
-
147
-
-
0035334524
-
Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling
-
Lu, N. and Kofke, D. A. (2001). Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling, J. Chem. Phys. 114, 17, pp. 7303-7311.
-
(2001)
J. Chem. Phys
, vol.114
, Issue.17
, pp. 7303-7311
-
-
Lu, N.1
Kofke, D.A.2
-
148
-
-
0006660845
-
An improved hybrid Monte Carlo method
-
Mackenzie, P. B. (1989). An improved hybrid Monte Carlo method, Phys. Lett. B 226, 3-4, pp. 369-371.
-
(1989)
Phys. Lett. B
, vol.226
, Issue.3-4
, pp. 369-371
-
-
Mackenzie, P.B.1
-
149
-
-
33745762636
-
A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations
-
Maragliano, L. and Vanden-Eijnden, E. (2006). A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations, Chem. Phys. Lett. 426, 1-3, pp. 168-175.
-
(2006)
Chem. Phys. Lett
, vol.426
, Issue.1-3
, pp. 168-175
-
-
Maragliano, L.1
Vanden-Eijnden, E.2
-
150
-
-
33644899039
-
Simulated tempering - a new Monte-Carlo scheme
-
Marinari, E. and Parisi, G. (1992). Simulated tempering - a new Monte-Carlo scheme, Europhys. Lett. 19, 6, pp. 451-458.
-
(1992)
Europhys. Lett
, vol.19
, Issue.6
, pp. 451-458
-
-
Marinari, E.1
Parisi, G.2
-
151
-
-
0038243436
-
On the trend to equilibrium for the Fokker-Planck equation: An interplay between physics and functional analysis
-
Markowich, P. A. and Villani, C. (2000). On the trend to equilibrium for the Fokker-Planck equation: An interplay between physics and functional analysis, Mat. Contemp. 19, pp. 1-29.
-
(2000)
Mat. Contemp
, vol.19
, pp. 1-29
-
-
Markowich, P.A.1
Villani, C.2
-
152
-
-
33746900781
-
Selfhealing Umbrella Sampling: A non-equilibrium approach for quantitative free energy calculations
-
Marsili, S., Barducci, A., Chelli, R., Procacci, P. and Schettino, V. (2006). Selfhealing Umbrella Sampling: A non-equilibrium approach for quantitative free energy calculations, J. Phys. Chem. B 110, 29, pp. 14011-14013.
-
(2006)
J. Phys. Chem. B
, vol.110
, Issue.29
, pp. 14011-14013
-
-
Marsili, S.1
Barducci, A.2
Chelli, R.3
Procacci, P.4
Schettino, V.5
-
153
-
-
0036789329
-
Ergodicity for SDEs and approximations: Locally Lipschitz vector fields and degenerate noise
-
Mattingly, J. C., Stuart, A. M. and Higham, D. J. (2002). Ergodicity for SDEs and approximations: locally Lipschitz vector fields and degenerate noise, Stoch. Process. Appl. 101, 2, pp. 185-232.
-
(2002)
Stoch. Process. Appl
, vol.101
, Issue.2
, pp. 185-232
-
-
Mattingly, J.C.1
Stuart, A.M.2
Higham, D.J.3
-
155
-
-
21444451325
-
Simulating ratios of normalizing constants via a simple identity: A theoretical exploration
-
Meng, X.-L. and Wong, W. H. (1996). Simulating ratios of normalizing constants via a simple identity: A theoretical exploration, Stat. Sinica 6, pp. 831-860.
-
(1996)
Stat. Sinica
, vol.6
, pp. 831-860
-
-
Meng, X.-L.1
Wong, W.H.2
-
156
-
-
5744249209
-
Equations of state calculations by fast computing machines
-
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H. and Teller, E. (1953). Equations of state calculations by fast computing machines, J. Chem. Phys. 21, 6, pp. 1087-1091.
-
(1953)
J. Chem. Phys
, vol.21
, Issue.6
, pp. 1087-1091
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
158
-
-
43249106438
-
Optimized free energies from bidirectional single-molecule force spectroscopy
-
Minh, D. D. L. and Adib, A. B. (2008). Optimized free energies from bidirectional single-molecule force spectroscopy, Phys. Rev. Lett. 100, p. 180602.
-
(2008)
Phys. Rev. Lett
, vol.100
, pp. 180602
-
-
Minh, D.D.L.1
Adib, A.B.2
-
160
-
-
77951140202
-
Potential of mean force calculations: A multiple-walker adaptive biasing force approach
-
Minoukadeh, K., Chipot, C. and Lelievre, T. (2010). Potential of mean force calculations: A multiple-walker adaptive biasing force approach, J. Chem. Th. Comput. 6, 4, pp. 1008-1017.
-
(2010)
J. Chem. Th. Comput
, vol.6
, Issue.4
, pp. 1008-1017
-
-
Minoukadeh, K.1
Chipot, C.2
Lelievre, T.3
-
161
-
-
21144457044
-
Theory of constrained Brownian motion
-
Morse, D. (2004). Theory of constrained Brownian motion, Adv. Chem. Phys. 128, pp. 65-189.
-
(2004)
Adv. Chem. Phys
, vol.128
, pp. 65-189
-
-
Morse, D.1
-
162
-
-
33748775457
-
Time-reversible Born-Oppenheimer molecular dynamics
-
Niklasson, A. M. N., Tymczak, C. J. and Challacombe, M. (2006). Time-reversible Born-Oppenheimer molecular dynamics, Phys. Rev. Lett. 97, p. 123001.
-
(2006)
Phys. Rev. Lett
, vol.97
, pp. 123001
-
-
Niklasson, A.M.N.1
Tymczak, C.J.2
Challacombe, M.3
-
163
-
-
34547809547
-
A unified formulation of the constant temperature molecular-dynamics methods
-
Nose, S. (1984). A unified formulation of the constant temperature molecular-dynamics methods, J. Chem. Phys. 81, 1, pp. 511-519.
-
(1984)
J. Chem. Phys
, vol.81
, Issue.1
, pp. 511-519
-
-
Nose, S.1
-
164
-
-
44649134762
-
Optimum bias for fast-switching free energy calculations
-
Oberhofer, H. and Dellago, C. (2008). Optimum bias for fast-switching free energy calculations, Comput. Phys. Commun. 179, pp. 41-45.
-
(2008)
Comput. Phys. Commun
, vol.179
, pp. 41-45
-
-
Oberhofer, H.1
Dellago, C.2
-
165
-
-
17444372741
-
Biased sampling of nonequilibrium trajectories: Can fast switching simulations outperform conventional free-energy calculation methods?
-
Oberhofer, H., Dellago, C. and Geissler, P. L. (2005). Biased sampling of nonequilibrium trajectories: Can fast switching simulations outperform conventional free-energy calculation methods? J. Phys. Chem. B 109, 14, pp. 6902-6915.
-
(2005)
J. Phys. Chem. B
, vol.109
, Issue.14
, pp. 6902-6915
-
-
Oberhofer, H.1
Dellago, C.2
Geissler, P.L.3
-
168
-
-
33846130924
-
A new criterion for the logarithmic Sobolev inequality and two applications
-
Otto, F. and Reznikoff, M. G. (2007). A new criterion for the logarithmic Sobolev inequality and two applications, J. Funct. Anal. 243, pp. 121-157.
-
(2007)
J. Funct. Anal
, vol.243
, pp. 121-157
-
-
Otto, F.1
Reznikoff, M.G.2
-
169
-
-
0001559554
-
Generalization of an inequality by Talagrand and links with the logarithmic Sobolev inequality
-
Otto, F. and Villani, C. (2000). Generalization of an inequality by Talagrand and links with the logarithmic Sobolev inequality, J. Funct. Anal. 173, 2, pp. 361-400.
-
(2000)
J. Funct. Anal
, vol.173
, Issue.2
, pp. 361-400
-
-
Otto, F.1
Villani, C.2
-
170
-
-
0015730787
-
Optimum Monte Carlo sampling using Markov chains
-
Peskun, P. (1973). Optimum Monte Carlo sampling using Markov chains, Biometrika 60, pp. 607-612.
-
(1973)
Biometrika
, vol.60
, pp. 607-612
-
-
Peskun, P.1
-
172
-
-
77956037053
-
Exact and non-stiff sampling of highly oscillatory systems: An implicit mass-matrix penalization approach
-
Plechac, P. and Rousset, M. (2010). Exact and non-stiff sampling of highly oscillatory systems: An implicit mass-matrix penalization approach, Multiscale Model. Simul. 8, pp. 498-539.
-
(2010)
Multiscale Model. Simul
, vol.8
, pp. 498-539
-
-
Plechac, P.1
Rousset, M.2
-
175
-
-
0001787214
-
Smoothed dynamics of highly oscillatory Hamiltonian systems
-
Reich, S. (1995). Smoothed dynamics of highly oscillatory Hamiltonian systems, Physica D 89, pp. 28-42.
-
(1995)
Physica D
, vol.89
, pp. 28-42
-
-
Reich, S.1
-
176
-
-
0346057215
-
Smoothed Langevin dynamics of highly oscillatory systems
-
Reich, S. (2000). Smoothed Langevin dynamics of highly oscillatory systems, Physica D 138, pp. 210-224.
-
(2000)
Physica D
, vol.138
, pp. 210-224
-
-
Reich, S.1
-
177
-
-
33748951433
-
Open classical systems
-
Rey-Bellet, L. (2006). Open classical systems, Lect. Notes Math. 1881, pp. 41-78.
-
(2006)
Lect. Notes Math
, vol.1881
, pp. 41-78
-
-
Rey-Bellet, L.1
-
178
-
-
0036041179
-
Free-energy calculations in materials research
-
Rickman, J. M. and LeSar, R. (2002). Free-energy calculations in materials research, Ann. Rev. Mater. Res. 32, pp. 195-217.
-
(2002)
Ann. Rev. Mater. Res
, vol.32
, pp. 195-217
-
-
Rickman, J.M.1
LeSar, R.2
-
179
-
-
0031285157
-
Weak convergence and optimal scaling of random walk Metropolis algorithms
-
Roberts, G. O., Gelman, A. and Gilks, W. R. (1997). Weak convergence and optimal scaling of random walk Metropolis algorithms, Ann. Appl. Probab. 7, pp. 110-120.
-
(1997)
Ann. Appl. Probab
, vol.7
, pp. 110-120
-
-
Roberts, G.O.1
Gelman, A.2
Gilks, W.R.3
-
180
-
-
0000936678
-
Optimal scaling of discrete approximations to Langevin diffusions
-
Roberts, G. O. and Rosenthal, J. S. (1998). Optimal scaling of discrete approximations to Langevin diffusions, J. Roy. Stat. Soc. B 60, pp. 255-268.
-
(1998)
J. Roy. Stat. Soc. B
, vol.60
, pp. 255-268
-
-
Roberts, G.O.1
Rosenthal, J.S.2
-
182
-
-
34249076089
-
On the control of an interacting particle approximation of Schrodinger groundstates
-
Rousset, M. (2006b). On the control of an interacting particle approximation of Schrodinger groundstates, SIAM J. Math. Anal. 38, 3, pp. 824-844.
-
(2006)
SIAM J. Math. Anal
, vol.38
, Issue.3
, pp. 824-844
-
-
Rousset, M.1
-
183
-
-
33748298996
-
Equilibrium sampling from nonequilibrium dynamics
-
Rousset, M. and Stoltz, G. (2006). Equilibrium sampling from nonequilibrium dynamics, J. Stat. Phys. 123, 6, pp. 1251-1272.
-
(2006)
J. Stat. Phys
, vol.123
, Issue.6
, pp. 1251-1272
-
-
Rousset, M.1
Stoltz, G.2
-
185
-
-
0002339446
-
Motion under a strong constraining force
-
Rubin, H. and Ungar, P. (1957). Motion under a strong constraining force, Commun. Pure Appl. Math. 10, pp. 65-87.
-
(1957)
Commun. Pure Appl. Math
, vol.10
, pp. 65-87
-
-
Rubin, H.1
Ungar, P.2
-
187
-
-
0008110398
-
Molecular-dynamics of liquid alkanes
-
Ryckaert, J. P. and Bellemans, A. (1978). Molecular-dynamics of liquid alkanes, Faraday Discuss. 66, pp. 95-106.
-
(1978)
Faraday Discuss
, vol.66
, pp. 95-106
-
-
Ryckaert, J.P.1
Bellemans, A.2
-
188
-
-
33748989268
-
An efficient sampling algorithm for Variational Monte-Carlo
-
Scemama, A., Lelievre, T., Stoltz, G., Cances, E. and Caffarel, M. (2006). An efficient sampling algorithm for Variational Monte-Carlo, J. Chem. Phys. 125, p. 114105.
-
(2006)
J. Chem. Phys
, vol.125
, pp. 114105
-
-
Scemama, A.1
Lelievre, T.2
Stoltz, G.3
Cances, E.4
Caffarel, M.5
-
190
-
-
19944399334
-
Methods for minimizing errors in linear thermodynamic integration
-
Schlitter, J. (1991). Methods for minimizing errors in linear thermodynamic integration, Molecular Simulation 7, 1, pp. 105-112.
-
(1991)
Molecular Simulation
, vol.7
, Issue.1
, pp. 105-112
-
-
Schlitter, J.1
-
191
-
-
33847786887
-
Optimal finite-time processes in stochastic thermodynamics
-
Schmiedl, T. and Seifert, U. (2007). Optimal finite-time processes in stochastic thermodynamics, Phys. Rev. Lett. 98, p. 108301.
-
(2007)
Phys. Rev. Lett
, vol.98
, pp. 108301
-
-
Schmiedl, T.1
Seifert, U.2
-
193
-
-
0242677537
-
Equilibrium free energies from nonequilibrium measurements using maximum-likelihood methods
-
Shirts, M. R., Bair, E., Hooker, G. and Pande, V. S. (2003). Equilibrium free energies from nonequilibrium measurements using maximum-likelihood methods, Phys. Rev. Lett. 91, p. 140601.
-
(2003)
Phys. Rev. Lett
, vol.91
, pp. 140601
-
-
Shirts, M.R.1
Bair, E.2
Hooker, G.3
Pande, V.S.4
-
194
-
-
52949088587
-
Statistically optimal analysis of samples from multiple equilibrium states
-
Shirts, M. R. and Chodera, J. D. (2008). Statistically optimal analysis of samples from multiple equilibrium states, J. Chem. Phys. 124, 12, p. 124105.
-
(2008)
J. Chem. Phys
, vol.124
, Issue.12
, pp. 124105
-
-
Shirts, M.R.1
Chodera, J.D.2
-
195
-
-
0001702831
-
Free energy from constrained molecular dynamics
-
Sprik, M. and Ciccoti, G. (1998). Free energy from constrained molecular dynamics, J. Chem. Phys. 109, 18, pp. 7737-7744.
-
(1998)
J. Chem. Phys
, vol.109
, Issue.18
, pp. 7737-7744
-
-
Sprik, M.1
Ciccoti, G.2
-
196
-
-
34447273343
-
Path sampling with stochastic dynamics: Some new algorithms
-
Stoltz, G. (2007). Path sampling with stochastic dynamics: Some new algorithms, J. Comput. Phys. 225, pp. 491-508.
-
(2007)
J. Comput. Phys
, vol.225
, pp. 491-508
-
-
Stoltz, G.1
-
197
-
-
0001167624
-
Molecular-dynamics study of an isomerizing diatomic in a Lennard-Jones fluid
-
Straub, J. E., Borkovec, M. and Berne, B. J. (1988). Molecular-dynamics study of an isomerizing diatomic in a Lennard-Jones fluid, J. Chem. Phys. 89, 8, pp. 4833-4847.
-
(1988)
J. Chem. Phys
, vol.89
, Issue.8
, pp. 4833-4847
-
-
Straub, J.E.1
Borkovec, M.2
Berne, B.J.3
-
199
-
-
0037398346
-
Equilibrium free energies from path sampling of nonequilibrium trajectories
-
Sun, S. X. (2003). Equilibrium free energies from path sampling of nonequilibrium trajectories, J. Chem. Phys. 118, 13, pp. 5769-5775.
-
(2003)
J. Chem. Phys
, vol.118
, Issue.13
, pp. 5769-5775
-
-
Sun, S.X.1
-
200
-
-
0007015972
-
Motion under the influence of a strong constraining force
-
(Springer)
-
Takens, F. (1980). Motion under the influence of a strong constraining force, in Global theory of dynamical systems (Proc. Internat. Conf., Northwestern Univ., Evanston, Ill., 1979), Lect. Notes Math., Vol. 819 (Springer), pp. 425-445.
-
(1980)
Global theory of dynamical systems (Proc. Internat. Conf., Northwestern Univ., Evanston, Ill., 1979), Lect. Notes Math
, vol.819
, pp. 425-445
-
-
Takens, F.1
-
201
-
-
0026202362
-
Approximation of upper Lyapunov exponents of bilinear stochastic differential systems
-
Talay, D. (1991). Approximation of upper Lyapunov exponents of bilinear stochastic differential systems, SIAM J. Numer. Anal. 28, 4, pp. 1141-1164.
-
(1991)
SIAM J. Numer. Anal
, vol.28
, Issue.4
, pp. 1141-1164
-
-
Talay, D.1
-
202
-
-
0000124397
-
Expansion of the global error for numerical schemes solving stochastic differential equations
-
(1991)
-
Talay, D. and Tubaro, L. (1990). Expansion of the global error for numerical schemes solving stochastic differential equations, Stoch. Anal. Appl. 8, 4, pp. 483-509 (1991).
-
(1990)
Stoch. Anal. Appl
, vol.8
, Issue.4
, pp. 483-509
-
-
Talay, D.1
Tubaro, L.2
-
203
-
-
10844294119
-
On a likelihood approach for Monte-Carlo integration
-
Tan, Z. (2004). On a likelihood approach for Monte-Carlo integration, J. Am. Stat. Assoc. 99, 468, pp. 1027-1036.
-
(2004)
J. Am. Stat. Assoc
, vol.99
, Issue.468
, pp. 1027-1036
-
-
Tan, Z.1
-
204
-
-
27744577658
-
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
-
Tersoff, J. (1989). Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Phys. Rev. B 39, pp. 5566-5568.
-
(1989)
Phys. Rev. B
, vol.39
, pp. 5566-5568
-
-
Tersoff, J.1
-
205
-
-
16444385400
-
Monte-Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
-
Torrie, G. M. and Valleau, J. P. (1974). Monte-Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid, Chem. Phys. Lett. 28, 4, pp. 578-581.
-
(1974)
Chem. Phys. Lett
, vol.28
, Issue.4
, pp. 578-581
-
-
Torrie, G.M.1
Valleau, J.P.2
-
206
-
-
0342929614
-
Non-physical sampling distributions in Monte-Carlo free-energy estimation - Umbrella sampling
-
Torrie, G. M. and Valleau, J. P. (1977). Non-physical sampling distributions in Monte-Carlo free-energy estimation - Umbrella sampling, J. Comput. Phys. 23, 2, pp. 187-199.
-
(1977)
J. Comput. Phys
, vol.23
, Issue.2
, pp. 187-199
-
-
Torrie, G.M.1
Valleau, J.P.2
-
208
-
-
43949083060
-
Escorted free energy simulations: Improving convergence by reducing dissipation
-
Vaikuntanathan, S. and Jarzynski, C. (2008). Escorted free energy simulations: Improving convergence by reducing dissipation, Phys. Rev. Lett. 100, p. 190601.
-
(2008)
Phys. Rev. Lett
, vol.100
, pp. 190601
-
-
Vaikuntanathan, S.1
Jarzynski, C.2
-
210
-
-
0035909763
-
ReaxFF: A reactive force field for hydrocarbons
-
van Duin, A. C. T., Dasgupta, S., Lorant, F. and Goddard III, W. A. (2001). ReaxFF: A reactive force field for hydrocarbons, J. Phys. Chem. A 105, pp. 9396-9409.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 9396-9409
-
-
Van Duin, A.C.T.1
Dasgupta, S.2
Lorant, F.3
Goddard, W.A.4
-
211
-
-
0019690668
-
Statistical mechanics for trimers
-
van Kampen, N. G. (1981). Statistical mechanics for trimers, App. Sci. Res. 37, pp. 67-75.
-
(1981)
App. Sci. Res
, vol.37
, pp. 67-75
-
-
Van Kampen, N.G.1
-
212
-
-
0002157780
-
Elimination of fast variables
-
van Kampen, N. G. (1985). Elimination of fast variables, Phys. Rep. 124, 2, pp. 9-160.
-
(1985)
Phys. Rep
, vol.124
, Issue.2
, pp. 9-160
-
-
Van Kampen, N.G.1
-
213
-
-
22944467757
-
Computer “experiments” on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules
-
Verlet, L. (1967). Computer “experiments” on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules, Phys. Rev. 159, pp. 98-103.
-
(1967)
Phys. Rev
, vol.159
, pp. 98-103
-
-
Verlet, L.1
-
214
-
-
67649344144
-
A review of mathematical topics in collisional kinetic theory
-
(North-Holland, Amsterdam)
-
Villani, C. (2002). A review of mathematical topics in collisional kinetic theory, in Handbook of Mathematical Fluid Dynamics, Vol. I (North-Holland, Amsterdam), pp. 71-305.
-
(2002)
Handbook of Mathematical Fluid Dynamics, Vol. I
, pp. 71-305
-
-
Villani, C.1
-
216
-
-
75249084216
-
Hypocoercivity
-
Villani, C. (2009). Hypocoercivity, Mem. Am. Math. Soc. 202, 950.
-
(2009)
Mem. Am. Math. Soc
, vol.202
, pp. 950
-
-
Villani, C.1
-
217
-
-
39749147672
-
Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
-
Wang, F. and Landau, D. (2001a). Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram, Phys. Rev. E 64, p. 056101.
-
(2001)
Phys. Rev. E
, vol.64
, pp. 056101
-
-
Wang, F.1
Landau, D.2
-
218
-
-
6644221271
-
Efficient, multiple-range random walk algorithm to calculate the density of states
-
Wang, F. G. and Landau, D. P. (2001b). Efficient, multiple-range random walk algorithm to calculate the density of states, Phys. Rev. Lett. 86, 10, pp. 2050-2053.
-
(2001)
Phys. Rev. Lett
, vol.86
, Issue.10
, pp. 2050-2053
-
-
Wang, F.G.1
Landau, D.P.2
-
220
-
-
33750970530
-
Comparison of free energy methods for molecular systems
-
Ytreberg, F. M., Swendsen, R. H. and Zuckerman, D. M. (2006). Comparison of free energy methods for molecular systems, J. Chem. Phys. 125, p. 184114.
-
(2006)
J. Chem. Phys
, vol.125
, pp. 184114
-
-
Ytreberg, F.M.1
Swendsen, R.H.2
Zuckerman, D.M.3
-
221
-
-
3042688939
-
Single-ensemble nonequilibrium path-sampling estimates of free energy differences
-
Ytreberg, F. M. and Zuckerman, D. M. (2004). Single-ensemble nonequilibrium path-sampling estimates of free energy differences, J. Chem. Phys. 120, 23, pp. 10876-10879.
-
(2004)
J. Chem. Phys
, vol.120
, Issue.23
, pp. 10876-10879
-
-
Ytreberg, F.M.1
Zuckerman, D.M.2
-
222
-
-
44649157295
-
Determination of free energy profiles by repository based adaptive Umbrella sampling: Bridging nonequilibrium and quasiequilibrium simulations
-
Zheng, H. and Zhang, Y. (2008). Determination of free energy profiles by repository based adaptive Umbrella sampling: Bridging nonequilibrium and quasiequilibrium simulations, J. Chem. Phys. 128, p. 204106.
-
(2008)
J. Chem. Phys
, vol.128
, pp. 204106
-
-
Zheng, H.1
Zhang, Y.2
-
223
-
-
18744379822
-
Theory of a systematic computational error in free energy differences
-
Zuckerman, D. M. and Woolf, T. B. (2002). Theory of a systematic computational error in free energy differences, Phys. Rev. Lett. 89, p. 180602.
-
(2002)
Phys. Rev. Lett
, vol.89
, pp. 180602
-
-
Zuckerman, D.M.1
Woolf, T.B.2
-
224
-
-
3142740709
-
Systematic finite-sampling inaccuracy in free energy differences and other nonlinear quantities
-
Zuckerman, D. M. and Woolf, T. B. (2004). Systematic finite-sampling inaccuracy in free energy differences and other nonlinear quantities, J. Stat. Phys. 114, 5-6, pp. 1303-1323.
-
(2004)
J. Stat. Phys
, vol.114
, Issue.5-6
, pp. 1303-1323
-
-
Zuckerman, D.M.1
Woolf, T.B.2
-
225
-
-
18844402460
-
Nonlinear generalized Langevin equations
-
Zwanzig, R. (1973). Nonlinear generalized Langevin equations, J. Stat. Phys. 9, pp. 215-220.
-
(1973)
J. Stat. Phys
, vol.9
, pp. 215-220
-
-
Zwanzig, R.1
-
226
-
-
36849122972
-
High-temperature equation of state by a perturbation method I. Nonpolar gases
-
Zwanzig, R. W. (1954). High-temperature equation of state by a perturbation method I. Nonpolar gases, J. Chem. Phys. 22, 8, pp. 1420-1426.
-
(1954)
J. Chem. Phys
, vol.22
, Issue.8
, pp. 1420-1426
-
-
Zwanzig, R.W.1
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