Centre for Theoretical Chemistry and Physics
at Massey University (Albany Campus), New Zealand

Pahl Group - Publications

P. Jerabek, O. Smits, E. Pahl, Peter Schwerdtfeger, "A Relativistic Coupled Cluster Interaction Potential and Rovibrational Constants for the Xenon Dimer ", Mol.Phys. , 116-1, 1-8 (2018).

K. G. Steenbergen, E. Pahl, P. Schwerdtfeger, "Accurate Large-Scale Density Functional Melting of Mercury: Relativistic Effects Decrease Melting Temperature by 160 K", J. Phys. Chem. Lett. , 8 , 1407-1412 (2017).

P. Schwerdtferger, K.G. Steenbergen, E. Pahl, "Relativistic Coupled Cluster and Density Functional Studies of Argon at High Pressure", Phys. Rev. B 95 , 214116-1-10 (2017).

P. Schwerdtfeger, R. Tonner , G. Moyano, E. Pahl, "Towards J/mol accuracy for the Cohesive Energy in Argon ", Angew. Chem. Int. Ed. , 55, 12200-12205 (2016), Angew. Chem. , 128, 12387-12392 (2016).

F. Senn, J. Wiebke, P. Schwerdtfeger, E. Pahl, "Long-Range Contributions for the Use of Truncated Pair Potentials of Molecular Systems - Application to Nitrogen N2", Mol. Phys., 113, 1585-1589 (2015).

B. Boekfa, E. Pahl, N. Gaston, H. Sakurai, J. Limtrakul, M. Ehara, "C-Cl Bond Activation on Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations", J. Phys. Chem. C, 118, 22188-22196 (2014).

J. Wiebke, M. Wormit, R. Hellmann, E. Pahl, P. Schwerdtfeger, "Can an Ab-Initio Three-Body Virial Equation Describe the Mercury Gas Phase?", J. Phys. Chem. B 118, 3392-3400 (2014).

F. Senn, J. Wiebke, O. Schumann, S. Gohr, P. Schwerdtfeger, E. Pahl, "Melting of "non-magic" argon clusters and extrapolation to the bulk limit", J. Chem. Phys. 140, 044325-1-5 (2014).

J. Wiebke, P. Schwerdtfeger, E. Pahl, "Melting at High Pressure: Can First-Principles Computational Chemistry Challenge Diamond-Anvil Cell Experiments?", Angew. Chem. Int. Ed. 52, 13202-13205 (2013); Angew. Chem. 152, 13442-13446 (2013).

F. Calvo, E. Pahl, M. Wormit, P. Schwerdtfeger, "Evidence for low temperature melting of mercury due to relativity", Angew. Chem. Int. Ed. 52, 7583-7585 (2013); Angew. Chem. 125, 7731-7734 (2013). (dedicated to Prof. Friedrich Hensel on the occasion of his 80th birthday)

J. Wiebke, F. Senn, E. Pahl, P. Schwerdtfeger, "Ab Initio Joule - Thomson Inversion Data for Argon ", J. Chem. Phys. 138, 071105-1-3(C) (2013).

J. Wiebke, E. Pahl, P. Schwerdtfeger, "Sensitivity of the thermal and acoustic virial coefficients of argon to the argon interaction potential", J. Chem. Phys. 137, 064702-1-8 (2012).

J. Wiebke, E. Pahl, P. Schwerdtfeger, "Up to fourth virial coefficients from simple and efficient internal-coordinate sampling: Application to neon", J. Chem. Phys. 137, 014508-1-7 (2012).

F. Calvo, E. Pahl, P. Schwerdtfeger, F. Spiegelman, "Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters", J. Chem. Theory Comput. 8, 639-648 (2012).

J. Wiebke, P. Schwerdtfeger, G. Moyano, E. Pahl, "An atomistic fourth-order virial equation of state for Argon from first principles calculations", Chem. Phys. Lett. 514, 164-167 (2011).

E. Pahl, D. Figgen, A. Borschevsky, K. A. Peterson, P. Schwerdtfeger, "Accurate potential energy curves for the group 12 dimers Zn2, Cd2 and Hg2" Theor. Chem. Acc. 129, 651-656 (2011).

E. Pahl, D. Figgen, C. Thierfelder, K. A. Peterson, F. Calvo, P. Schwerdtfeger, "A highly accurate potential energy curve for the mercury dimer", J. Chem. Phys. 132, 114301-114306 (2010).

E. Pahl, P. Schwerdtfeger, "Mercury - From Atoms to Solids", In: Handbook of Nanophysics vol.2 (edited by K. Sattler, Taylor and Francis (CRC Press)); (2010).

E. Pahl, F. Calvo, P. Schwerdtfeger, "The Importance of Accurate Interaction Potentials in the Melting of Argon Nanoclusters", Int. J. Quant. Chem. 109, 1812-1819 (2009).

E. Pahl, F. Calvo, L. Koci, P. Schwerdtfeger, "Genaue Schmelztemperaturen fuer Neon and Argon aus ab initio Monte-Carlo-Simulationen", Angew. Chem. 120, 8329-8333 (2008); "Accurate Melting Temperatures for Neon and Argon from Ab Initio Monte Carlo Simulations", Angew. Chem. Int. Ed. 47, 8207-8210 (2008).

E. Pahl, U. Birkenheuer, "Frozen Local Hole Approximation", J. Chem. Phys. 124, 214101-1-8 (2006).

E. Pahl, O. V. Prezhdo, " Extension of quantized Hamilton dynamics to higher orders", J. Chem. Phys. 116, 8704-8712 (2002).

E. Pahl, L. S. Cederbaum, F. Tarantelli, "Resonant decay spectra for energetically unselective excitation exemplified by the broadband resonant Auger spectrum of HF", Phys. Rev. A 60, 1070-1078 (1999).

E. Pahl, J. Brand, L. S. Cederbaum, F. Tarantelli, "Impact of narrow-band excitation on resonant decay spectra", Phys. Rev. A 60, 1079-1090 (1999).

E. Pahl, H.-D. Meyer, L. S. Cederbaum, F. Tarantelli, "Theory of wave packet dynamics: resonant Auger spectrum of HF", J. Electr. Spectr. Rel. Phen. 93, 17-30 (1998).

E. Pahl, H.-D. Meyer, L. S. Cederbaum, F. Tarantelli, "Controlled interplay between decay and fragmentation in resonant Auger processes", Phys. Rev. Lett. 80, 1865-1868 (1998).

E. Pahl, H.-D. Meyer, L. S. Cederbaum, D. Minelli, F. Tarantelli, "Adiabatic and nonadiabatic effects of nuclear dynamics in spectra of decaying states: Auger spectrum of HF", J. Chem. Phys. 105, 9175-9181 (1996).

E. Pahl, H.-D. Meyer, L. S. Cederbaum, "Competition between excitation and electronic decay of short-lived molecular states", Z. Phys. D 38, 215-232 (1996).

Maintained by Peter Schwerdtfeger | Last updated: June 2019 | Copyright 2014 | Massey University