Quantum effects in condensed phase simulations 


Femtosecond photolysis of ClO
2 in aqueous solution
J Thogersen, P Jepsen, C Thomsen, J Poulsen, et al.
J. Phys. Chem. A 101, 3317, (1997)

Vibrational relaxation of ClO2 in water
J Poulsen, C Thomsen, S Keiding, et al.
J. Chem. Phys. 108, 8461, (1998)

Chemical reactions in liquids: Photolysis of OClO in water
J Thogersen, C Thomsen, J Poulsen, et al.
J. Phys. Chem. A 102, 4186, (1998)

Path integral centroid molecular-dynamics evaluation of vibrational energy relaxation in condensed phase
Jens Poulsen and Peter Rossky
J. Chem. Phys. 115, 8024, (2001)

Asymmetric stretch vibrational energy relaxation of OClO in liquid water
J Poulsen, T Nymand and S Keiding
Chem. Phys. Lett. 343, 581, (2001)

Extracting rates of vibrational energy relaxation from centroid molecular dynamics
J Poulsen, S Keiding and P Rossky
Chem. Phys. Lett. 336, 488, (2001)

Femtosecond photolysis of aqueous HOCl
C Thomsen, D Madsen, J Poulsen, et al.
J. Chem. Phys. 115, 9361, (2001)

An ansatz-based variational path integral centroid approach to vibrational energy relaxation in simple liquids
J Poulsen and P Rossky
J. Chem. Phys. 115, 8014, (2001)

The photoisomerization of aqueous ICN studied by subpicosecond transient absorption spectroscopy
J Larsen, D Madsen, J Poulsen, et al.
J. Chem. Phys. 116, 7997, (2002)

A second-order Kubo response theory-centroid approach to vibrational energy relaxation for single-mode excitations
Jens Poulsen, Gunnar Nyman and Peter Rossky
J. Chem. Phys. 117, 11277, (2002)

Practical evaluation of condensed phase quantum correlation functions: a Feynman-Kleinert variational linearized path integral method
Jens Poulsen, Gunnar Nyman and Peter Rossky
J. Chem. Phys. 119, 12179, (2003)

Wave packet study of ultrafast relaxation in ice Ih and liquid water. Resonant intermolecular vibrational energy transfer
J Poulsen, G Nyman and S Nordholm
J. Phys. Chem. A 107, 8420, (2003)

Femtosecond photolysis of HOCl(aq): Dissipation of fragment kinetic energy
A Madsen, C Thomsen, J Poulsen, et al.
J. Phys. Chem. A 107, 3606, (2003)

Photoisomerization of small molecules in solution: Studies of ICN(aq) and NO3 (aq)
D Madsen, J Larsen, J Poulsen, et al.
Ultrafast Phenomena XIII 71, 441, (2003)

Quantum diffusion in liquid para-hydrogen: An application of the Feynman-Kleinert linearized path integral approximation
Jens Poulsen, Gunnar Nyman and Peter Rossky
J. Phys. Chem. B 108, 19799, (2004)

Determination of the van Hove spectrum of liquid He(4): An application of the Feymnan-Kleinert linearized path integral methodology
Jens Poulsen, Gunnar Nyman and Peter Rossky
J. Phys. Chem. A 108, 8743, (2004)

Static and dynamic quantum effects in molecular liquids: A linearized path integral description of water
Jens Poulsen, Gunnar Nyman and Peter Rossky
Proceedings of the National Academy of Sciences of the United States of America 102, 6709, (2005)

Structural determination of a transient isomer of CH2I2 by picosecond x-ray diffraction
J Davidsson, J Poulsen, M Cammarata, et al.
Phys. Rev. Lett. 94, 245503,(2005)

Direct dynamics study of ultrafast vibrational energy relaxation in ice Ih
C Bäcktorp, J Poulsen and G Nyman
J. Phys. Chem. A 109, 3105, (2005)

Feynman-Kleinert linearized path integral (FK-LPI) algorithms for quantum molecular dynamics, with application to water and He(4)
Jens Poulsen, Gunnar Nyman and Peter Rossky
Journal of Chemical Theory and Computation 2, 1482, (2006)

Picosecond calorimetry: Time-resolved x-ray diffraction studies of liquid CH2Cl2
P Georgiou, J Vincent, M Andersson, J Poulsen, et al.
J. Chem. Phys. 124, (2006)

Quantum density fluctuations in liquid neon from linearized path-integral calculations
J Poulsen, J Scheers, G Nyman, et al.
Phys. Rev. B 75, (2007)

Comparison of approximate quantum simulation methods applied to normal liquid helium at 4 k
T Hone, J Poulsen, P Rossky, et al.
J. Phys. Chem. B 112, 294, (2008)

Femtosecond photolysis of aqueous formamide
C Petersen, N Dahl, S Jensen, J Poulsen, et al.
J. Phys. Chem. A 112, 3339, (2008)

A linearized path integral description of the collision process between a water molecule and a graphite surface
Nikola Marcović and Jens Poulsen
J. Phys. Chem. A 112, 1701, (2008)

A variational principle in Wigner phase-space with applications to statistical mechanics
Jens Poulsen
J. Chem. Phys. 134, (2011)

Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation
K. K. G. Smith, J. A. Poulsen, A. Cunsolo and P. J. Rossky
J. Chem. Phys. 140, 4851997, (2014)

A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems
Kyle K. G. Smith, Jens Aage Poulsen, Gunnar Nyman and Peter J. Rossky
J. Chem. Phys. 142, 244112, (2015)

Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium
Kyle K. G. Smith, Jens Aage Poulsen, Gunnar Nyman, Alessandro Cunsolo and Peter J. Rossky
J. Chem. Phys. 142, 244113, (2015)

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