272 related articles for article (PubMed ID: 23298031)
21. Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm.
Miura S
J Chem Phys; 2007 Mar; 126(11):114308. PubMed ID: 17381207
[TBL] [Abstract][Full Text] [Related]
22. Worm algorithm and diagrammatic Monte Carlo: a new approach to continuous-space path integral Monte Carlo simulations.
Boninsegni M; Prokof'ev NV; Svistunov BV
Phys Rev E Stat Nonlin Soft Matter Phys; 2006 Sep; 74(3 Pt 2):036701. PubMed ID: 17025780
[TBL] [Abstract][Full Text] [Related]
23. Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics.
Mouhat F; Sorella S; Vuilleumier R; Saitta AM; Casula M
J Chem Theory Comput; 2017 Jun; 13(6):2400-2417. PubMed ID: 28441484
[TBL] [Abstract][Full Text] [Related]
24. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
Hu H; Lu Z; Parks JM; Burger SK; Yang W
J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
[TBL] [Abstract][Full Text] [Related]
25. Perturbation method to calculate the density of states.
Persson RA
Phys Rev E Stat Nonlin Soft Matter Phys; 2012 Dec; 86(6 Pt 2):066708. PubMed ID: 23368079
[TBL] [Abstract][Full Text] [Related]
26. Constant Pressure Path Integral Gibbs Ensemble Monte Carlo Method.
Kowalczyk P; Gauden PA; Terzyk AP; Pantatosaki E; Papadopoulos GK
J Chem Theory Comput; 2013 Jul; 9(7):2922-9. PubMed ID: 26583975
[TBL] [Abstract][Full Text] [Related]
27. Optimal sampling efficiency in Monte Carlo simulation with an approximate potential.
Coe JD; Sewell TD; Shaw MS
J Chem Phys; 2009 Apr; 130(16):164104. PubMed ID: 19405558
[TBL] [Abstract][Full Text] [Related]
28. Quantum-classical path integral. I. Classical memory and weak quantum nonlocality.
Lambert R; Makri N
J Chem Phys; 2012 Dec; 137(22):22A552. PubMed ID: 23249089
[TBL] [Abstract][Full Text] [Related]
29. Thermodynamics and equilibrium structure of Ne38 cluster: quantum mechanics versus classical.
Predescu C; Frantsuzov PA; Mandelshtam VA
J Chem Phys; 2005 Apr; 122(15):154305. PubMed ID: 15945633
[TBL] [Abstract][Full Text] [Related]
30. Exact ground state Monte Carlo method for Bosons without importance sampling.
Rossi M; Nava M; Reatto L; Galli DE
J Chem Phys; 2009 Oct; 131(15):154108. PubMed ID: 20568848
[TBL] [Abstract][Full Text] [Related]
31. On the direct calculation of the free energy of quantization for molecular systems in the condensed phase.
Geerke DP; Luber S; Marti KH; Van Gunsteren WF
J Comput Chem; 2009 Mar; 30(4):514-23. PubMed ID: 18680218
[TBL] [Abstract][Full Text] [Related]
32. An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions.
Cendagorta JR; Bačić Z; Tuckerman ME
J Chem Phys; 2018 Mar; 148(10):102340. PubMed ID: 29544313
[TBL] [Abstract][Full Text] [Related]
33. Path integral evaluation of equilibrium isotope effects.
Zimmermann T; Vanícek J
J Chem Phys; 2009 Jul; 131(2):024111. PubMed ID: 19603974
[TBL] [Abstract][Full Text] [Related]
34. Thermodynamics of hydrogen adsorption in slit-like carbon nanopores at 77 K. Classical versus path-integral Monte Carlo simulations.
Kowalczyk P; Gauden PA; Terzyk AP; Bhatia SK
Langmuir; 2007 Mar; 23(7):3666-72. PubMed ID: 17323981
[TBL] [Abstract][Full Text] [Related]
35. Communication: importance sampling including path correlation in semiclassical initial value representation calculations for time correlation functions.
Pan F; Tao G
J Chem Phys; 2013 Mar; 138(9):091101. PubMed ID: 23485270
[TBL] [Abstract][Full Text] [Related]
36. Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases.
Anderson KE; Mielke SL; Siepmann JI; Truhlar DG
J Phys Chem A; 2009 Mar; 113(10):2053-9. PubMed ID: 19173581
[TBL] [Abstract][Full Text] [Related]
37. Path integral based calculations of symmetrized time correlation functions. II.
Bonella S; Monteferrante M; Pierleoni C; Ciccotti G
J Chem Phys; 2010 Oct; 133(16):164105. PubMed ID: 21033773
[TBL] [Abstract][Full Text] [Related]
38. Replica exchange and expanded ensemble simulations as Gibbs sampling: simple improvements for enhanced mixing.
Chodera JD; Shirts MR
J Chem Phys; 2011 Nov; 135(19):194110. PubMed ID: 22112069
[TBL] [Abstract][Full Text] [Related]
39. Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction.
Chakraborty A; Zhao Y; Lin H; Truhlar DG
J Chem Phys; 2006 Jan; 124(4):044315. PubMed ID: 16460170
[TBL] [Abstract][Full Text] [Related]
40. Typicality in ensembles of quantum states: Monte Carlo sampling versus analytical approximations.
Fresch B; Moro GJ
J Phys Chem A; 2009 Dec; 113(52):14502-13. PubMed ID: 20028164
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
