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Erik Deumens

Erik Deumens

Scientist, Department of Chemistry and Department of Physic, University of Florida

Phone: (352) 392-6980

Fax: (352) 392-8722

2334 New Physics Building
P.O. 118435 University of Florida Gainesville, Fl 32611-8435

http://www.qtp.ufl.edu/~deumens/

Education:

Ph.D. Free University Brussels, 1982

Research Interests:

My research focus is molecular reaction dynamics including explicit non-adiabatic effects. This is done by solving the Schrodinger equation for the coupled system of nuclei and electrons in the molecules. The method is called END for electron nuclear dynamics. During 2005-2008 we are developing a new wave function for such dynamics called VHF for vector Hartree-Fock. This is based on a fully dynamic, non-orthogonal, multi-configurational wave function.

My second interest is in applying modern software engineering techniques to create reliable high-performance software for the solving this coupled system numerically. I have been working with Prof. Rod Bartlett since 2003 on a new architecture for parallel software and a new programming language called SIAL for super instruction assemble language. This software design is used in the new parallel version ACES III of the electronic structure software developed by Dr. Bartlett and his collaborators.

The parallel scaling performance and absolute performance of the new software is surprisingly good.

Publications List:

Publications in journals

  1. The Sp(2,R) Model applied to 8Be, F. Arickx, J. Broeckhove, E. Deumens, Nucl. Phys. A318 (1979) 269-286.
  2. A Mathematical Foundation for Discretization Techniques in the GCM, J. Broeckhove, E. Deumens, Z. Physik A292 (1979) 243-247.
  3. Variational Discretization: A New Algorithm for the Generator Coordinate Method, F. Arickx, J. Broeckhove, E. Deumens, P. Van Leuven, J. of Comp. Physics 39 (1981) 272-281.
  4. Application of the Dynamical Interpretation of General Relativity, E. Deumens, Acta Cosmologica 10 (1981) 25-32.
  5. On the Isoscalar Vibrations in Axially Deformed Nuclei, F. Arickx, J. Broeckhove, E. Deumens, Phys. Lett. 106B (1981) 275-277.
  6. The Sp(2,R) Nuclear Model of 12C, F. Arickx, J. Broeckhove, E. Deumens, Nucl. Phys. A377 (1982) 121-136.
  7. Matrix elements for the Deformed Shell Model using the Sp(2,R) Group, F. Arickx, J. Broeckhove, E. Deumens, Physica 114A (1982) 458-462
  8. Relativistic Wave Functions and the Electromagnetic Gauge Group, E. Deumens, Physica 114A (1982) 237-240.
  9. Collective Rotations of Asymetrically Deformed Many-Body Systems, L. Lathouwers, E. Deumens, J. Phys. A: Math. Gen. 15 (1982) 2785-2799.
  10. Normal Modes of Isoscalar Nuclear Vibrations, F. Arickx, J. Broeckhove, T.Cornelissens, E. Deumens, J. Phys. G: Nucl. Phys. 9 (1983) 63-72.
  11. On the Normal Modes of Vibration in Light Deformed Nuclei, F. Arickx, J. Broeckhove, E. Caurier, E. Deumens, P. Van Leuven, Nucl. Phys. A398 (1983) 467-475.
  12. Highly Accurate Solutions of Generator Coordinate Nuclear Motion Equations, E. Deumens, L. Lathouwers, Int. J. Quant. Chem.: Quant. Chem. Symp. 17 (1983) 461-469.
  13. Analysis of Resonances in 8Be using Polarized Alpha-Particles., E. Deumens, Nucl. Phys. A423 (1984) 52-76.
  14. The Generator Coordinate Approximation for H+2, E. Deumens, L. Lathouwers, P. Van Leuven, Y. Öhrn, Int. J. Quant. Chem.: Quant. Chem. Symp. 18 (1984) 339-346.
  15. On the Theory of Non-Adiabatic Effects in Molecules, E. Deumens, L. Lathouwers, P. Van Leuven, Chem. Phys. Lett. 112 (1984) 341-345.
  16. Perturbation analysis of the generator coordinate approximation, E. Deumens, L. Lathouwers and P. Van Leuven, J. Chem. Phys. 84 (1986) 275-283.
  17. The Klein-Gordon-Maxwell nonlinear system of equations, E. Deumens, Physica 18D (1986) 371-373.
  18. Applications of the generator coordinate approximation to diatomic systems: I. The Hydrogen Molecular Ion, E. Deumens, Y. Öhrn, L. Lathouwers and P. Van Leuven, J. Chem. Phys. 84 (1986) 3944-3953.
  19. Erratum: Applications of the generator coordinate approximation to diatomic systems: I. The Hydrogen Molecular Ion, E. Deumens, Y. Öhrn, L. Lathouwers and P. Van Leuven, J. Chem. Phys. 85 (1986) 3138.
  20. Time-dependent Variational Principle on the group SO(2r): Generalizations of time-dependent Hartree-Fock, E. Deumens, B. Weiner and Y. Öhrn, Nucl. Phys. A466 (1987) 85-108.
  21. Applications of the Generator Coordinate Approximation to Diatomic Systems: II. Dunham Analysis of Vibration-Rotation Spectra, L. Lathouwers, P. Van Leuven, E. Deumens and Y. Öhrn, J. Chem. Phys. 86 (1987) 6352-6359.
  22. A Dynamical Approach to Electron Transfer Reactions, E. Deumens, Y. Öhrn, and L. Lathouwers, Int. J. Quant. Chem.: Quant. Chem. Symp. 21 321-339 (1987).
  23. Nonlinear Wave Equation in n Dimensions with Explicit Stable Solitary Wave Solutions, E. Deumens and H. Warchall, J. Nonlin. Anal.: Theory, Meth. and Appl. 12 419-447 (1988).
  24. Electron-Nuclear Dynamics with Diabatic and Adiabatic Wave Packets, E. Deumens and Y. Öhrn, J. Phys. Chem. 92 3181 (1988).
  25. Time-Dependent Dynamics of a Determinantal State, E. Deumens and Y. Öhrn, J. of Molecular Structure (Theochem) 199 23-32 (1989).
  26. General Harmonic Approximation for Time-Dependent Molecular Dynamics, E. Deumens and Y. Öhrn, Int. J. Quant. Chem.: Quant. Chem. Symp. 23 31 (1989).
  27. Quantum Electron-Nuclear Dynamics, A. Diz, E. Deumens and Y. Öhrn, Chem. Phys. Lett. 166 203-210 (1990).
  28. Applications of the Generator Coordinate Approximation to Diatomic Systems: III. Curve Crossing Problems. J. Broeckhove, M. Claessens, L. Lathouwers, P. Van Leuven, E. Deumens, and Y. Öhrn, J. Chem. Phys. 93 8945-8953 (1990).
  29. Coherent State Formulation of Multi-Configuration States, B. Weiner, E. Deumens and Y. Öhrn, J. Math. Phys. 32 1166-1175 (1991).
  30. Spin Projection of Fermion Coherent States, B. Weiner , E. Deumens and Y. Öhrn, J. Math. Phys. 32 2413-2426 (1991).
  31. Time-Dependent Dynamics of Electrons and Nuclei, E. Deumens, A. Diz, H. Taylor and Y. Öhrn, J. Chem. Phys. 96 6820-6833 (1992).
  32. H+ + H, He, and H2 scattering using a new time-dependent method for electron nuclear dynamcis (END), R. Longo, E. Deumens and Y. Öhrn, J. Chem. Phys. 99 4554-4565 (1993).
  33. Coherent State Approach to Electron Nuclear Dynamics with an Antisymmetrized Geminal Power State, B. Weiner, E. Deumens and Y. Öhrn, J. Math. Phys. 35 1139-1170 (1994)
  34. Influence of electronic-nuclear coupling on dynamics, R. Longo, A. Diz, E. Deumens, Y. Öhrn, Chem. Phys. Lett. 220 305-311 (1994).
  35. A model for electron nuclear dynamics of a monoatomic chain, J.-L. Calais, E. Deumens and Y. Öhrn, J. Chem. Phys. 101 3989-4003 (1994)
  36. Time-dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems, E. Deumens, A. Diz, R. Longo and Y. Öhrn, Rev. of Mod. Phys. 66 917-983 (1994).
  37. Molecular vibrational state distributions in collsions, J. A. Morales, A. C. Diz, Erik Deumens and Y. Öhrn, Chem. Phys. Lett. 233 392-398 (1995)
  38. Electron Nuclear Dynamics study of H++H2 collisions at Ecm=20 eV, J. A. Morales, A. C. Diz, E. Deumens and Y. Öhrn, J. Chem. Phys. 103 9968-9980 (1995).
  39. Bond Making and Bond Breaking in Molecular Dynamics, Y. Öhrn, J. Oreiro and E. Deumens, Int. J. Quant. Chem. 58 1996 583-591.
  40. Wavefunction phase space, E. Deumens and Y. Öhrn, J. Chem. Soc. Faraday Trans. 93(5) (1997) 919-929.
  41. Vibrations and soliton dynamics of positively charged polyacethylene chanins, B. Champagne, E. Deumens Y. Öhrn, J. Chem. Phys. 107(14) (1997) 5433-5444.
  42. Electron nuclear dynamics of proton collisions with methane at 30 eV, D. Jacquemin, J. A. Morales, E. Deumens, Y. Öhrn, J. Chem. Phys. 107(16) (1997) 6146-6155.
  43. The electron nuclear dynamics of LiH and HF in an intense laser field, J. Broeckhove, M. Countinho-Neto, E. Deumens, Y Öhrn, Phys. Rev. A 56(1997) 4996-5003.
  44. Electron nuclear dynamics of H+ + H2O collisions, M. Hedström, J. A. Morales, E. Deumens, Y. Öhrn, Chem. Phys. Lett. 279 (1997) 241-246
  45. Electron nuclear dynamics of charge transfer collisions of protons with atomic oxygen, M. Hedström, E. Deumens, Y. Öhrn, Phys. Rev. A 57 (1998) 2625-2628
  46. On rotational coherent states in molecular quantum dynamics, J. A. Morales, E. Deumens, and Y. Öhrn, J. Math. Phys. 40 (1999) 766.
  47. Teaching Quantum Mechanics, Erik Deumens, Adv. in Quant. Chem. 35 1999, 21-32.
  48. Towards an ab Initio treatment of the Time-Dependent Schrödinger Equation of Molecular Systems, Y. Öhrn and E. Deumens, J. Phys. Chem. A103, (1999) 9545-9551
  49. Selective Bond Breaking in H + HOD Reaction, M. Coutinho-Neto, E. Deumens, and Y. Öhrn, Int. J. Quant. Chem. 77(1) (2000) 301-304
  50. Direct differential-cross-section calculations for ion-atom and atom-atom collisions in the KeV range, R. Cabrera-Trujillo, J. R. Sabin, Y Öhrn, and E. Deumens, Phys. Rev. A 61, 032719(8 pages)(2000)
  51. Charge Exchange and Threshold Effect in the Energy Loss of Slow Projectiles, R. Cabrera-Trujillo, J. R. Sabin, Y Öhrn, and E. Deumens, Phys. Rev. Lett. 84(23) (2000) 5300-5303.
  52. Impact parameter dependence of electronic and nuclear energy loss of swift ions H+—>He and H+—>H, R. Cabrera-Trujillo, E. Deumens, Y Öhrn and J. R. Sabin, Nucl. Instr. and Meth. B168, (2000) 484-492
  53. Stopping cross section in the low- to intermediate-energy range: Study of proton and hydrogen atom collisions with atomic N, O and F, R. Cabrera-Trujillo, E. Deumens, Y Öhrn and J. R. Sabin, Phys. Rev. A 62 052714(9 pages)(2000)
  54. Complete Electron Nuclear Dynamics, Erik Deumens and Yngve Öhrn, J. Chem. Phys. 105(12) (2001) 2660-2667.
  55. Rovibrational analysis of molecular collisions using coherent states, Anatol Blass, Erik Deumens, and Yngve Öhrn, J. Chem. Phys. 115(18) (2001) 8366-8372.
  56. Molecular target and projectile angular scattering effects in stopping power and charge exchange at low-to-intermediate projectile energies, R. Cabrera-Trujillo, Y Öhrn, J. R. Sabin and E. Deumens, Phys. Rev. A 65, 24901 (4 pages) (2002)
  57. Trajectory and molecular binding effects in stopping cross section for hydrogen beams on H2, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, and J. R. Sabin, J. Chem. Phys. 116(7) (2002) 2783-2793.
  58. Abstraction and exchange mechanisms for the D2+NH3+ reaction at hyperthermal collision energies, Mauricio Coutinho-Neto, Erik Deumens, and Y. Öhrn, J. Chem. Phys. 116(7) (2002) 2794-2802.
  59. Nonadiabatic effects in the pseudorotational motion of triatomic molecules, F. Hagelberg and E. Deumens, Phys. Rev. A. 65052505 (11 pages) (2002)
  60. Dynamics of proton-acetylene collisions at 30 eV, S. A. Malinovskaya, R. Cabrera-Trujillo, J. R. Sabin, Erik Deumens and Yngve Öhrn, J. Chem. Phys. 117(3) (2002) 1103-1108.
  61. Stopping Cross Sections for N4+ ? H at Low Projectile Velocity, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Phys. Rev A. 66, 022706 (7 pages) (2002)
  62. Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems, D. Jacquemin, B. Champagne, J.M. Andre´, E. Deumens, and Y. Öhrn, J. Comp. Chem. 23(15) (2002) 1430-1444.
  63. Theoretical and experimental studies of the H+-N2 system: Differential cross sections for direct and charge-transfer scattering at keV energies, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, J. R. Sabin, B. G. Lindsay, Phys. Rev. A 66, 042712 7 pages) (2002)
  64. Energy loss studies of protons colliding with ethane: Preliminary results, R. Cabrera-Trujillo, J. R. Sabin, Y. Öhrn, and E. Deumens, J. Elec. Spectr. 129, 303-308 (2003).
  65. Case for Projectile Kinetic Energy Gain in Stopping Power Studies, R. Cabrera-Trujillo, J. R. Sabin, Y. Öhrn, and E. Deumens, Int. J. Quantum Chem. 94, 215-221 (2003).
  66. The theory and computation of energy deposition properties, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Adv. Quantum Chem. 45, 1, (2004).
  67. Dynamical processes in stopping cross sections, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Adv. Quantum Chem. 45, 99-124, (2004).
  68. Calculation of cross sections in Electron-Nuclear Dynamics, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Adv. Quantum Chem., 47, 253-274 (2004)
  69. Application of the END theory to the H+D2 - HD + D reaction, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, and J. R. Sabin, J. Phys. Chem. A, 108, 8935-8940, (2004)
  70. Absolute differential and total cross sections for direct and charge-transfer scattering of keV protons by O2, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, J. R. Sabin, and B. Lindsay, Phys. Rev. A 70, 042709(9 pages) (2004)
  71. Resonant charge transfer between protons and hydrogen atoms from 1 to 5000 eV collisions energies, B. J. Killian, R. Cabrera-Trujillo, E. Deumens, and Y. Öhrn, J. Phys. B37 1-15 (2004)
  72. Stopping of swift antiprotons by hydrogen atoms and the Barkas correction, R. Cabrara-Trujillo, J. R. Sabin, Y. Öhrn, E. Deumens, Phys. Rev. A71, 012901(6 pages) (2005)
  73. Dynamics of an atomic electron and its electromagnetic field in a cavity, D. Masiello, E. Deumens, and Y. Öhrn, Phys. Rev. A71 032108(12 pages) (2005)
  74. Prediction of the Energy Dependence of Molecular Fragmentation Cross Sections for Collisions of Swift Ions with Ethane and Acetylene, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Phys. Rev. A 71, 044702(4 pages) (2005)
  75. Orientational effects in energy depsition by protons in water, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Adv. Quantum Chem. 48, 47-57 (2005)
  76. On the canonical formulation of electrodynamics and wave mechanics, D. Masiello, E. Deumens, and Y. Öhrn, Adv. Quantum Chem. 49, 250-297 (2005)
  77. Software integration in multi-scale simulations: the PUPIL system, J. Torras, E. Deumens, S.B. Trickey, in "Perspectives on simulations of Chemo-mechanical Phenomena", J. of Computer Aided Materials Design, 13, 201-212 (2006)
  78. Charge exchange and fragmentation in slow collisions of He2+ with water molecules, N. Stolterfoht, R. Cabrera-Trujillo, R. Hellhammer, Z. Pesic, E. Deumens, Y. Öhrn J. R. Sabin, Adv. Quantum Chem. 52, 149-170 (2007)
  79. Water molecule fragmentation induced by charge exchange in slow collisions with He+ and He2+ ions, R Cabrero-Trujillo, E. Deumens, Y. Öhrn, O. Quinet, J. R. Sabin, N. Stolterfoht, Phys. Rev. A75, 052702 (13 pages) (2007) This article has been selected for the June 2007 issue of Virtual Journal of Ultrafast Science http://www.vjultrafast.org
  80. PUPIL: A Systematic Approach to Software Integration in Multi-scale Simulations, J. Torras, Y. He, C. Cao, K. Muralidharan, E. Deumens, H.-P. Cheng, S. B. Trickey, Computer Physics Communications, 177,265-279(2007)
  81. Fracture, water dissociation, and proton conduction in SiO2 nano-chains, Chao Cao, Yao He, Juan Torras, Erik Deumens, S.B. Trickey, Hai-Ping Cheng, J. Chem. Phys. 126,211101 (3 pages) (2007). This article has been selected for the June 15, 2007 issue of Virtual Journal of Biological Physics Research http://www.vjbio.org
  82. Theoretical Investigation of Energy Deposition and Electron Capture Cross Sections for Helium Ion Impact on Formaldehyde, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, Y. Öhrn, Nucl. Instr. and Meth. B261, 118-120, (2007)
  83. Charge transfer in low-energy collisions of He2+ with atomic hydrogen, deuterium and tritium, N. Stolterfoht, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, R. Hoekstra, J. R. Sabin, Phys. Rev. Lett., 99, 103201 (4 pages) (2007)
  84. A Versatile AMBER-Gaussian QM/MM interface through PUPIL. J. Torras, G. de M. Seabra, E. Deumens, S. B. Trickey, A. E. Roitberg, J. Comp. Chem., 29, 1564-1573, (2008)
  85. Parallel Implementation of Electronic Structure Energy, Gradient and Hessian Calculations, V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens, R. J. Bartlett, J. Chem. Phys, 128, 194104 (15 pages) (2008).
  86. Cross sections for H+ and H atoms colliding with Li in the low-keV-energy region, R. Cabrera-Trujillo, J. Sabin, E. Deumens, Y. Öhrn, Phys. Rev. A, 78, 012707 (7 pages) (2008).
  87. Proton collisions with water dimer at keV energies, O. Quinet, Erik Deumens, Y. Öhrn, Int. J. Quant. Chem., 109, 259-265 (2009), published online Aug 1, 2008 DOI: 10.1002/qua.21788.
  88. Fragmentation of water on swift 3He2+ ion impact, J. R. Sabin, N. Stolterfoht, R. Cabrera-Trujillo, E. Deumens, Y. Öhrn, Nucl. Instr. and Meth. B, 267, 196-200 (2009)
  89. An Infrastructure for Scalable Parallel Programs in Computational Chemistry, V. Lotrich, N. Flocke, M. Ponton, B. A. Sanders, E. Deumens, R. J. Bartlett, A. Perera, ICS 09: 23rd International Conference on Supercomputing, ACM, 523-524 (2009), doi: http://doi.acm.org/10.1145/152275.1542361
  90. Study of Multiple Electron Transfer Processes in Collisions of N6+ and O7+ with Methane, N. Guevara, B. Hall, E. Teixeira, J. Sabin,, E. Deumens Y. Öhrn, Phys. Rev. A, 80 062715 (8 pages) (2009), doi; 10.1103/PhysRevA.80.062715, http://link.aps.org/abstract/PRA/v80/e062715
  91. Stueckelberg oscillations in the charge transfer to the n=2 and m=3 shells of He2+ on collisions with H., N. Stolterfoht, R. Cabrera-Trujillo, P.S. Krstic, Y. Öhrn, E. Deumens, J. R. Sabin, Int. J. Quant. Chem., 109, 3063-3074 (2009)
  92. Construction of basis sets for time-dependent studies, N. Guevara, B. Hall, E. Teixeira, J. Sabin, E. Deumens, Y. Öhrn, J. Chem. Phys., 131 064104 (2009).

Accepted, but not published

  1. Isotope Effects on the Charge Transfer into the n=1,2,and 3 shells of He2+ in collisions with Hydrogen, Deuterium, and Tritium atoms, N. Stolterfoht, R. Cabrera-Trujillo, P. S. Krstic, R. Hoekstra, Y. Öhrn, E. Deumens, J. Sabin, Phys. Rev. A, (2010)

Submitted, but not accepted In preparation, but not submitted

  1. Charge Transfer in Collisions of the Effective One-Electron Systems Si3+, C3+, and O3+ with Atomic Hydrogen, N. Guevara, E. Teixeira, B. Hall, J. Sabin, E. Deumens, Y. Öhrn, Phys. Rev. A, in preparation (2010)
  2. Theoretical Investigation of Differences in Fragmentation Effects and Energy Deposition on Collision of Protons and Antiprotons with Formaldehyde, N. Guevara, B. Hall, E. Teixeira, E. Deumens, Y. Öhrn, J. Sabin, Phys. Rev. A, in preparation (2010)

Publications in books and proceedings

  1. Time Dependent Antisymmetrized Geminal Power Theory using a Coherent State Formulation, E. Deumens, B. Weiner and Y. Öhrn, in Density Matrices and Density Functionals, Proc. of the A. John Coleman Symposium, ed. R. Erdahl and V.H. Smith Jr., p. 167-191, (Reidel, Dordecht, Holland, 1987).
  2. Time-Dependent Dynamics Applied to Electron Transfer, E. Deumens and Y. Öhrn, in Resonances - The unifying route towards the formulation of dynamical processes - Foundations an Applications in Nuclear, Atomic and Molecular Physics," ed. E. Brandas and N. Elander, Lecture Notes in Physics 325 p. 233-252, (Springer, New York, 1989)
  3. Time evolution of Electrons and nuclei in molecular systems, Y. Öhrn, E. Deumens, A. Diz, R. Longo, J. Oreiro, H. Taylor, in Time-Dependent Quantum Molecular Dynamics, Eds. J. Broeckhove and L. Lathouwers, (Plenum, New York 1992).
  4. Electron nuclear dynamics with coherent states, Y. Öhrn and E. Deumens, p. 407-419, in proceedings of “Coherent States, Past, Present and Future”, edited by D.H. Feng and J.R. Klauder, (World Scientific, Singapore, 1993).
  5. Stopping Cross Section and Charge Exchange Study on the He+—>Ne System, R. Cabrera-Trujillo, E. Deumens, Y Öhrn and J. R. Sabin, AIP Proceedings CP576 3-6, 2001
  6. Electron Nuclear Dynamics, Y. Öhrn and E. Deumens, in Effects of Electronic Degenerate States on Nuclear Dynamics Processes Adv. Chem. Phys. Vol. 124 Eds. Michael Baer and Gerd D. Billing, (Wiley and Sons, New York, 2002).
  7. The super instruction processor parallel design pattern for data and floating point intensive algorithms, V. Lotrich, M. Ponton, L. Wang, A. Yau, N. Flocke, A. Perera, E. Deumens, R. J. Bartlett, Workshop on Patterns in HPC, University of Illinois at Urbana-Champaign, May 4-6, 2005, http://charm.cs.uiuc.edu/patHPC/program.html.
  8. Y. Öhrn, E. Deumens,“A Time-Dependent View of Molecular Theory” in Theory and Applications of Computational Chemistry: The First 40 Years, A volume of of Technical and Historical Perspectives, Editors: C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, (Chapter 2, pages 9-40) (2005)
  9. Y. Öhrn and E. Deumens, Time-Dependent, Direct, Nonadiabatic, Molecular Reaction Dynamics in Proceedings of the Workshop on Quantum Dynamics of Complex Molecular Systems, Paris, Eds. D, Micha and I. Burghart, (Springer, 2006).
  10. Enormous Isotope Effects on Charge Transfer in Slow Collisions of He2+ with H, D, T, N. Stolterfoht, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, R. Hoekstra, J. R. Sabin, in "AIP Conference Proceedings CP963" editors George Maroulis and Theodore Simon, 260-264 (2008)
  11. Directional Aspects of Swift Ion Stopping in a Proto-biological Molecule: Formaldehyde, J. R. Sabin, R. Cabrera-Trujillo, L. T. Chadderton, Y. Öhrn, E. Deumens, in "AIP Conference Proceedings CP963" editors George Maroulis and Theodore Simon, 437-448 (2008)
  12. Theoretical Investigation of fragmentation effects in the energy deposition of swift ions in formaldehyde, J. R. Sabin, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, J. Phys.:Conference Series 101, 012009 (11 pages), (2008)
  13. Time scales in molecular reaction dynamics, Y. öhrn, E. Deumens, in "Multiscale Modeling and Simulation in Science", editors B. Engquist, Per Lötstedt, O. Runborg, Lecture Notes in Computational Science and Engineering, 66, Springer (2009).

Submitted, but not accepted

  1. Refactoring a Language for Parallel Computational Chemistry, B. A. Sanders, E. Deumens, V. Lotrich, M. Ponton, Second Workshop on Refactoring Tools, Nashville, Tennessee, Oct. 19-23, 2008 (2008) (download PDF)