Peer reviewed journal publications of CMS staff and students for the period 1996-present are listed here. The names of CMS staff and students are identified by bold type. Clicking the ‘full text’ link associated with the paper will launch a PDF document containing the text.
Peer Reviewed Journal Papers
2011
Bernardi, S., Frascoli, F., Searles, D.J. and Todd, B.D., Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing rule, Journal of Chemical Physics 134, 114112 (2011).
Ahmed, A. and Sadus, R.J., Nonequilibrium equation of state for Lennard-Jones fluids and the calculation of strain-rate dependent shear viscosity, American Institute of Chemical Engineers Journal, 57, 250-258 (2011). [full text]
Mausbach, P. and Sadus, R.J., Thermodynamic properties in the molecular dynamics ensemble applied to the Gaussian core model fluid, Journal of Chemical Physics, 134, 114515 (2011).
Raabe G. and Sadus, R.J., Molecular dynamics simulation of the dielectric constant of water. The effect of bond flexibility, Journal of Chemical Physics, 134, 234501 (2011).
Selvam, L., Chen, F.F. and Wang, F., Methylation of zebularine investigated using density functional theory calculations, Journal of Computational Chemistry 32, 2077 (2011). [full text]
Ganesan, A., Wang, F. and Falzon, C., Intramolecular interactions of L-phenylalanine: Valence ionization spectra and orbital momentum distributions of ot fragment molecules,
Journal of Computational Chemistry 32, 525 (2011).
2010
Liu, M.S., Todd, B.D. and Sadus, R.J., Allosteric conformational transition in adenylate kinase: Dynamic correlations and implication for allostery. Australian Journal of Chemistry 63, 405 (2010). [full text]
Puscasu, R.M., Todd, B.D., Daivis, P.J. and Hansen, J.S., An extended analysis of the viscosity kernel for monatomic and diatomic fluids. Journal of Physics: Condensed Matter 22, 195105 (2010). [full text]
Ganesan, A., Brunger, M. J. and Wang, F. Influence of the functional groups on the Ca-Cb bridge L-phenylalanine and its derivatives. Nuclear Instruments and Methods in Physics Research Section A (2010). [full text]
Ahmed, A., Mausbach, P. and Sadus, R.J., Pressure and energy behavior of the Gausssian core model fluid under shear. Physical Review E, 82, 011201 (2010). [full text]
Ahmed, A. and Sadus, R.J., Effect of potential truncations and shifts on the solid-liquid phase coexistence of Lennard-Jones fluids. Journal of Chemical Physics, 1333, 124515 (2010). [full text]
Hansen, J.S., Bruus, H., Todd, B.D. and Daivis, P.J., Rotational and spin viscosities of water: Application to nanofluidics. Journal of Chemical Physics 133, 144906 (2010). [full text]
Puscasu, R.M., Todd, B.D., Daivis, P.J. and Hansen, J.S., Nonlocal viscosity of polymer melts approaching their glassy state. Journal of Chemical Physics 133, 144907 (2010). [full text]
Hunt, T.A., Bernardi, S. and Todd, B.D., A new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow. Journal of Chemical Physics 133, 154116 (2010). [full text]
Bernardi, S., Todd, B.D., Hansen, J.S., Searles, D.J. and Frascoli, F. Lyapunov spectra and conjugate-pairing rule for confined atomic fluids. Journal of Chemical Physics 132, 244508 (2010). [full text]
Bernardi, S., Todd, B.D. and Searles, D.J., Thermostating highly confined fluids. Journal of Chemical Physics 132, 244706 (2010). [full text]
Puscasu, R.M., Todd, B.D., Daivis, P.J. and Hansen, J.S., Viscosity kernel of molecular fluids: Butane and polymer melts. Physical Review E 82, 011801 (2010). [full text]
Selvam, L., Chen, F.F. and Wang, F., Solvent effects on blue shifted improper hydrogen bond of C-H center dot center dot center dot O in deoxycytidine isomers. Chemical Physics Letters 500, 327 (2010).
Arachchilage, A.P.W., Wang, F., Feyer, V., Plekan, O. and Prince, K.C., Correlation of electronic structures of three cyclic dipeptides with their photoemission spectra. Journal of Chemical Physics 133, 174319 (2010). [full text]
Wang, F., Selvam, L., Gribakin, G.F. and Surko, C.M., Electron shell contributions to gamma-ray spectra annihilation in noble gases. Journal of Physics B 43, 165207 (2010). [full text]
Bazaka, K., Jacob, M.V., Truong, V.K., Wang, F., Pushpamali, W.A.A., Wang, J.Y., Ellis, A.V., Berndt, C.C., Crawford, R.J. and Ivanova, E.P., Plasma-enhanced synthesis of bioactive polymeric coatings from monoterpene alcohols: A combined experimental and theoretical study. Biomacromolecules 11, 2016 (2010).
Chen, F.F., Selvam, L. and Wang, F., Blue shifted intramolecular C-H center dot center dot denter dot O improper hydrogen bonds in conformers of zidovudine. Chemical Physics Letters 493, 358 (2010).
2009
Ahmed, A. and Sadus, R.J., Solid-liquid equilibria and triple points of n-6 Lennard-Jones Fluids. The Journal of Chemical Physics 131, 174504 (2009). [full text]
Mausbach, P., Ahmed, A. and Sadus, R.J., Solid-liquid phase equilibria of the Gaussian core model fluid. The Journal of Chemical Physics 131, 184507 (2009). [full text]
Ahmed, A., P. Mausbach and R.J. Sadus, Strain-rate dependent shear viscosity of the Gaussian core model fluid. The Journal of Chemical Physics 131, 224511 (2009). [full text]
Ahmed, A. and Sadus, R.J., Phase diagram of the Weeks-Chandler-Andersen potential from very low to high temperatures and pressures. Physical Review E 80, 061101 (2009). [full text]
Liu, M.S., Todd, B.D. and Sadus, R.J., A mechanochemical theory for the ATP-fueled biomolecular motors. International Journal of Nanotechnology 6, 1121 (2009). [full text]
Hansen, J.S. and Todd, B.D., Propagation speed of a chemical wavefront: effect of confinement. Molecular Simulation 35, 186 (2009). [Invited paper for special edition on confined fluids]. [full text]
Le, T.C., Todd, B.D., Daivis, P.J. and Uhlherr, A., The effect of inter-branch spacing on structural and rheological properties of hyperbranched polymer melts. The Journal of Chemical Physics 131, 164901 (2009). [full text]
Hunt, T.A. and Todd, B.D., Diffusion of polymer melts under shear and extensional flows. The Journal of Chemical Physics 131, 054904 (2009). [full text]
Le, T.C., Todd, B.D., Daivis, P.J. and Uhlherr, A., Rheology of hyperbranched polymer melts undergoing planar Couette flow. The Journal of Chemical Physics 131, 044902 (2009). [full text]
Hansen, J.S., Daivis, P.J. and Todd, B.D., Molecular spin in nano-confined fluidic flows. Microfluidics & Nanofluidics 6, 785 (2009). [full text]
Le, T.C., Todd, B.D., Daivis, P.J. and Uhlherr, A., Structural properties of hyperbranched polymers in the melt under shear via nonequilibrium molecular dynamics simulation. The Journal of Chemical Physics 130, 074901 (2009). [full text]
Hunt, T.A. and Todd, B.D., A comparison of model linear chain molecules with constrained and flexible bond lengths under planar Couette and extensional flows. Molecular Simulation 35, 1153 (2009). [full text]
Hansen, J.S., Todd, B.D. and Daivis, P.J., Viscous properties of isotropic fluids composed of linear molecules: Departure from the classical Navier-Stokes theory in nano confined geometries. Physical Review E 80, 046322 (2009). [full text]
Ganesan, A. and Wang, F. Intramolecular interactions of L-phenylalanine revealed by inner shell chemical shift of model molecules. The Journal of Chemical Physics 131, 044321(2009). [full text]
Selvam, L. Vassiliev, V. and Wang, F. Methylation of zebularine: a quantum mechanical spectral study incorporating with interactive 3D PDF graphs. Journal of Physical Chemistry B 113, 11496 (2009). [full text]
Zhu, Q.; Wang F. and Ivanova, E. Impact of Ketone and Amino on the Inner-Shell of Guanine. Journal of Synchrotron Radiation 16, 545(2009). [full text]
Thompson, A.; Saha, S.; Wang, F.; Tsuchimochi, T.; Nakata, A.; Imamura, Y. and Nakai, H. Density Functional Study on Core Ionization Spectra
of Cytidine and Its Fragments. Bulletin of Chemistry Society in Japan 82, 187 (2009). [full text]
Chen, F. and Wang, F. Electronic Structural Responses of Azide in AZT with Respect to Small Azide Compounds. Molecule 14, 2656(2009) (invited paper).
[full text]
Saha, S. and Wang, F. N-K Spectra of Adenine Amino Tautomers. Journal of Physics: Conference Series 185 (2009) [full text]
2008
Feng Wang, Quan Zhu and Elena Ivanova. Inner-shell chemical shift of DNA/RNA bases and inheritance from their parent purine and pyrimidine. Journal of Synchrotron Radiation 15, 624 (2008). [full text]
C. G. Ning, S. F. Zhang, Y. R. Huang, J. K. Deng, K. Liu, Z. H. Luo, F. Wang. Experimental and Theoretical Electron Momentum Spectroscopic Study of the Valence
Electronic Structure of Tetrahydrofuran under Pseudorotation. Journal of Physical Chemistry A112, 11078 (2008). [full text]
B.D. Todd and J.S. Hansen. Nonlocal viscous transport and the effect on fluid stress. Physical Review E 78, 051202 (2008). [full text]
F. Frascoli, D.J. Searles and B.D. Todd. Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows. Physical Review E 77, 056217 (2008). [full text]
M.S. Liu, B.D. Todd, S. Yao, Z.-P. Feng, R.S. Norton and R.J. Sadus. Coarse-grained dynamics investigation of the receiver domain of NtrC: Fluctuations, correlations and implications for allosteric cooperativity. Proteins: Structure, Function, and Bioinformatics 73, 218 (2008). [full text]
B.D. Todd, J.S. Hansen and Peter J. Daivis., Non-local Shear Stress for Homogeneous Fluids, Physical Review Letters, 100, 195901 (2008). [full text]
R.J.D. Moore, J.S. Hansen and B.D. Todd, Rotational viscosity of fluids composed of linear molecules: An equilibrium molecular dynamics study, Journal of Chemical Physics , 128, 224507 (2008). [full text]
Peter J. Cadush, B.D. Todd, Junfang Zhang and Peter Daivis., A non-local hydrodynamic model for the shear viscosity of confined fluids: analysis of a homogeneous kernel, Journal of Physics A: Mathematical and Theoretical, 21, 035501 (2008). [full text]
K. L. Nixon, W. D. Lawrance, D.B. Jones, P Euripidies, S. Saha, F. Wang and M. J. Brunger., An (e,2e) coincidence study of formic acid monomer and dimmer, Chemical Physics Letters, 451, 18 (2008). [full text]
Saumitra Saha, Feng Wang, Janay B. MacNaughton, Alex Moewes and Denalo P. Chong, The attachment of amino fragment to purine: Inner-shell structures and spectra, Journal of Synchrotron Radiation, 15, 151 (2008). [full text]
J.S. Hansen, B.D. Todd and P.J. Daivis, Dynamical properties of a confined diatomic fluid undergoing zero mean oscillatory flow: Effect of molecular rotation, Phys. Rev. E, 77, 066707 (2008). [full text]
Patrick Duffy, José A. Sordo and Feng Wang, Valence orbital response to pseudorotation of tetrahydrofuran: a snapshot using dual space analysis, Journal of Physical Chemistry B, 128, 125102 (2008). [full text]
Li, J., Zhou, Z. and Sadus, R. J., Parallel algorithms for molecular dynamics with induction forces. Computer Physics Communications 178, 384-392 (2008).[full text]
Sadus, R. J., Molecular simulation and theory for nanosystems: insights for molecular motors.
Molecular Simulation 34, 23-27 (2008).
[full text]
Li, J.-Q. and Li, X.-Y. and Wang, F. A theoretical study on dual fluorescence of 4-dimethylaminopyridine by polarizable continuum model. Journal of Theoretical and Computational Chemistry 7, 821 (2008). [full text]
2007
B.D. Todd and P.J. Daivis., Homogeneous nonequilibrium molecular dynamics simulations of viscous flow: techniques and applications., Molecular Simulation 33, 189 (2007). (Invited review)
F. Wang., Unsaturated didehydro-deoxycytidine drugs I: the impact of C=C positions in the sugar ring. Journal of Physical Chemistry B, 111, 9628 (2007). [full text]
F. Wang and W. N. Pang., Valence orbital response to conformers of n-butane. Molecular Simulation 33, 1173 (2007). [full text]
T. C. Yang, G. L. Su, C.G. Ning, J. K. Deng, F. Wang, S. F. Zhang, X.G. Ren and Y.R. Huang., New diagnostic of the most populated confomer of tetrahydrofuran in gas phase. Journal of Physical Chemistry A, 111, 4927 (2007). [full text]
F. Frascoli and B.D. Todd., Molecular dynamics simulation of planar elongational flow at constant pressure and constant temperature, Journal of Chemical Physics 126, 044506 (2007). [full text]
J. Zhang, J.S. Hansen, B.D. Todd and P.J. Daivis., Structural and dynamical properties for confined polymers undergoing planar Poiseuille flow, Journal of Chemical Physics 126, 144907 (2007). [full text]
J.S. Hansen, P.J. Daivis and B.D. Todd., Local linear viscoelasticity of confined fluids, Journal of Chemical Physics 126, 144706 (2007). [full text]
P.J. Daivis, M.L. Matin and B.D. Todd., Nonlinear shear and elongational rheology of model polymer melts at low strain rates., Journal of Non-Newtonian Fluid Mechanics 147, 35 (2007). [full text]
F. Frascoli, B.D. Todd and D.J. Searles., Boundary condition independence of molecular dynamics simulations of planar elongational flow. Physical Review E 75, 066702 (2007). [full text]
J.S. Hansen, Peter J. Daivis, Karl P. Travis and B.D. Todd., Parameterization of the nonlocal viscosity kernel for an atomic fluid. Physical Review E 76, 041121 (2007). [full text]
Raabe, G. and Sadus, R. J., Influence of bond flexibility on the vapor-liquid phase equilibria of water. The Journal of Chemical Physics 126, 044700 (2007). [full text]
Li, J., Zhou, Z. and Sadus, R. J., Role of nonadditive forces on the structure and properties of liquid water. The Journal of Chemical Physics 127, 154509 (2007). [full text]
Sadus, R. J., Molecular simulation of dendritic Systems. Molecular Simulation 33, 569-572 (2007). [full text]
Saha, S.; Wang, F.; Fonseca-Guerra, C. and Bickelhaupt, F. M. Outer valence orbital response to proton positions in prototropic tautomeric processes of adenine. Journal of Computational Methods in Science and Engineering (invited paper) 6, 251 (2007).
2006
P.J. Daivis and B.D. Todd. A simple, direct derivation and proof of the validity of the SLLOD equations of motion for generalized homogeneous flows. Journal of Chemical Physics 124, 194103 (2006).
F. Frascoli, D.J. Searles and B.D. Todd. Chaotic properties of planar elongational flow and planar shear flow: Lyapunov exponents,
conjugate-pairing rule, and phase space contraction. Physical Review E 73, 046206 (2006). [full text]
Bosko, J.T., Todd, B.D. and Sadus, R.J., Analysis of the shape of dendrimers under shear, The Journal of Chemical Physics, 124, 044910 (2006). [full text]
Sadus, R.J., Molecular simulation of the thermophysical properties of fluids: phase behaviour and transport properties, Molecular Simulation, 32, 185-189 (2006). [full text]
Wang, L. and Sadus, R.J., Effect of three-body Interactions on the vapor-liquid equilibria of binary fluid mixtures, The Journal of Chemical Physics, 125, 074503 (2006). [full text]
Wang, L. and Sadus, R.J., Influence of two-body and three-body interatomic forces on gas, liquid and solid Phases, Physical Review E, 74, 021202 (2006). [full text]
Wang, L. and Sadus, R.J., Three-body interactions and solid-liquid Phase equilibria: application of a molecular dynamics algorithm, Physical Review E, 74, 031203 (2006). [full text]
Wang, L, and Sadus, R,J., Relationships between three-body and two-body interactions in fluids and solids, The Journal of Chemical Physics, 125, 144509 (2006). [full text]
Li, J., Zhou, Z. and Sadus, R.J., Modified force decomposition algorithms for calculating three-body interactions via molecular dynamics, Computer Physics Communications, 175 (11-12), 683-691 (2006). [full text]
Sadus, R.J., Molecular simulation of dendritic Systems, Molecular Simulation, 33 (7), 569-572 (2006). [full text]
Liu, M.S., Todd, B.D. and Sadus, R.J, Dynamic and coordinating domain motions in the active subunits of the F1-ATPase molecular motor, Biochimica et Biophysica Acta (BBA) - Proteins & Proteomics, 1764 (10), 1553-1560 (2006). [full text]
Falzon, C.; Chong D. P. and Wang, F., Prediction of spectroscopic constants of diatomics in the ground and excited states using time-dependent density functional theory. Journal of Computational Chemistry 27, 163 (2006). [full text]
Wang, F. Pang W. N. and Huang, M. Valence space electron momentum spectroscopy of diborane. Journal of Electronic Spectroscopy & Related Phenomena 151, 215 (2006). [full text]
Jones, D. B.; Wang, F.; Brunger, M. J. and Winkler, D. A. Orbital based electronic structural signatures of guanine keto G-7H/G-9H tautomers pair studies using dual space analysis. Biophysical Chemistry 121, 105 (2006). [full text]
Fonseca-Guerra, C.; Bickelhaupt, F. M.; Saha, S. and Wang, F. Adenine tautomers: relative stabilities, ionization energies, and mismatch with cytosine. Journal of Physical Chemistry 110, 4012 (2006). [full text]
Su, G. L. Ning, C. G. Deng, J. K. Ren, X.G. Zhang, S.F. Huang, Y.R. Yang T.C. and Wang, F. Direct observations of the chemical shift and electron
momentum distributions of core shell in N2O. Chemical Physics Letters 422, 308 (2006). [full text]
Falzon, C. T. Wang, F. and Pang, W. N. Orbital signatures of methyl in L-alanine. Journal of Physical Chemistry B 110, 9713 (2006). [full text]
Jones, D. B.; Bolorizadeh, M. A.; Brunger, M. J.; Saha, S.; Wang, F.; Gleiter, Bueber R. J. and Winkler, D. A. An experimental and theoretical study into the valence electronic structure of bicyclo[2.2.1]heptane-2,5-dione. Journal of Physics B: Atomic, Molecular and Optical Physics39, 2411 (2006). [full text]
Downton, M. T. and Wang, F. Differentiation of adenine non-planarity in valence molecular orbitals. Molecular Simulation 32, 667 (2006). [full text]
Wang, F. Ionization energy splitting of amino and imino N-K sites in cytidine. Micro & Nano Letters 1, 23-24 (2006). (invited paper) [full text]
Saha, S.; Wang, F. and Brunger, M. J. Intramolecular proton transfer in adenine imino tautomers. Molecular Simulation 32, 1261 (2006). [full text]
Huang, M.; Pang, W. N. and Wang, F. DFT studies on C60 HOMO Electrons. Journal of Atomic and Molecular Physics 23, 595 (2006) (Chinese)
2005
Wu, G.-W. and Sadus, R.J.,Hard Sphere Compressibity Factors for Equation of State Development, American Institute of Chemical Engineers Journal, 51, 309-313 (2005). [full text]
Raabe, G., Todd, B.D. and Sadus, R.J., Molecular simulation of the shear viscosity and the self diffusion coefficient of mercury along the vapor-liquid coexistence curve, The Journal of Chemical Physics, 123, 034511 (2005).
[full text]
Zhou, Z., Todd, B.D., Travis, K.P. and Sadus, R.J., A molecular dynamics study of nitric oxide in water: diffusion and structure, The Journal of Chemical Physics, 123, 054505 (2005).
[full text]
Liu, M. S., Todd, B.D. and Sadus, R.J., Cooperativity in the motor activities in the ATP-fueled molecular motors, Biochimica et Biophysica Acta , 111, 1752 (2005). [full text]
Todd, B.D., Cats, maps and nanoflows: some recent developments in nonequilibrium nanofluidics. Molecular Simulation 31, 411-428 (2005). [full text]
Bosko, J.T., Todd, B.D. and Sadus, R.J., Molecular simulation of dendrimers and their mixtures under shear: comparison of isothermal-isobaric (NpT) and isothermal-isochoric (NVT) ensemble systems. Journal of Chemical Physics 123, 034905:1-8 (2005).
[full text]
Todd, B.D., Power-law exponents for the shear viscosity of non-Newtonian simple fluids. Physical Review E 72, 041204 (2005). [full text]
Wang, F. The electronic structural information from core orbitals of norbornadiene, norbornene and norbornane, Journal of Molecular Structure (THEOCHEM) 728, 31-42 (2005). [full text]
Falzon, C., Chong, D. P. and Wang, F. Prediction of spectroscopic constants of diatomics in the ground and excited states using time-dependent density functional theory. Journal of Computational Chemistry 27(2), 163-173 (2005) [full text]
Knippenberg, S., Nixon, K. L., Mackenzie-Ross, H. Brunger, M. J., Wang, F., Deleuze, M. S., Francois, J- P. and Winkler, D. A. Investigation into the valence electronic structure of norbornene using electron momentum spectroscopy, Greens function and density functional theories. Journal of Physical Chemistry A 109, 9324 (2005). [full text]
Saha, S.; Wang, F., Falzon C. and Brunger, M. J. Co-existence of 1,3-butadiene conformers in ionization energies and Dyson orbitals. Journal of Chemical Physics 123, 124315 (2005). [full text]
Wang, F., Downton M. and Kidwani, N. Adenine tautomer electronic structural signatures studied using dual space. Journal of Theoretical and Computational Chemistry 4, 247 (2005).
Falzon, C. T. and Wang, F. Understanding glycine conformation through molecular orbitals. Journal of Chemical Physics 123, 214307 (2005). [full text]
2004
Zhang, J. and Todd, B.D., Pressure tensor and heat flux vector for inhomogeneous nonequilibrium fluids under the influence of three-body forces, Physical Review E 69, 031111 (2004). [full text]
Downton, M.T., and Allen, M.P., Computer simulation of liquid-crystal surface modification, Euorophysics Letters 65, 48-54 (2004).
[full text]
Sadus, R.J., Response to “Comment on ‘Equations of state for fluids: The Dieterici approach revisited [J. Chem. Phys. 115, 1460 (2001)]’,” The Journal of Chemical Physics, 120, 8870 (2004). [full text]
Liu, M.S., Todd, B.D. and Sadus, R.J., Complex cooperativity of ATP hydrolysis in the F1-ATPase molecular motor, Biochimica et Biophysica Acta, 1698, 197-202 (2004).
[full text]
Wu, G.-W. and Sadus, R.J., A new phase for one-component hard spheres, The Journal of Chemical Physics, 120, 11686-11691 (2004). [full text]
Bosko, J.T., Todd, B.D. and Sadus, R.J., Internal structure of dendrimers in the melt: a molecular dynamics study, The Journal of Chemical Physics, 121, 1091-1096 (2004). [full text]
Zhang, J., Todd, B.D and Travis, K.P., Viscosity of confined inhomogeneous nonequilibrium fluids, The Journal of Chemical Physics 121, 10778-10786 (2004). [full text]
Wang, F., Molecular orbitals of methane: Symmetry or hybridisation?, Journal of Molecular Structure-Theochem, 678, 105-111 (2004). [full text]
Wang, F. and Downton, M., Inner valence shell bonding mechanism of n-butane studied using orbital momentum distributions of its conformational isomers, Journal of Physics B, 37, 557-569 (2004). [full text]
Downton, M. and Wang, F., Chemical bonding mechanisms of n-butane probed by the core orbitals of conformational isomers in r-space and k-space, Chemical Physics Letters, 384, 144-149 (2004)
. [full text]
Wu, G.-W. and Sadus, R.J., Hard sphere compressibility factors for equation of state development, American Institute of Chemical Engineers Journal, (2004), in press.
[full text]
Wu, G.-W. and Sadus, R.J., Response to “Comment on ‘New phase for one-component hard spheres’ [J. Chem. Phys. 120, 11686 (2004)]’,” The Journal of Chemical Physics, 121, 12117-12118 (2004). [full text]
Bosko, J.T., Todd, B.D. and Sadus, R.J., Viscoelastic properties of dendrimers in the melt from nonequilibrium molecular dynamics, The Journal of Chemical Physics, 121 12050-12059 (2004). [full text]
Wang, F., Brunger, M.J. and Winkler, D.A., Structural impact on the methano-ring in norbornadiene, norbornene and norbornane, Journal of Physics and Chemistry of Solids, 65(12) 2041–2054 (2004).
[full text]
Wang, F., The invariant character of the potential energy curves of diatomic molecular systems, International Journal of Molecular Sciences, (2004), in press.
Knippenberg, S., Nixon, K.L., Brunger, M.J., Maddern, T., Campbell, L., Trout, N., Wang, F., Newell, W.R., Deleuze, M., Francois, J.-P. and Winkler, D.A., Norbornane: an investigation into its valence electronic structure using electron momentum spectroscopy, density functional and greens function theories, The Journal of Chemical Physics, 121(21), 10525-10541 (2004).
[full text]
Wang, F., Downton, M.T. and Kidwani, N., Adenine tautomer electronic structural signatures studied using dual space analysis, Journal of Theoretical and Computational Chemistry, (2004), in press.
2003
Hunt, T.A. and Todd, B.D., On the Arnold cat map and periodic boundary conditions for planar elongational flow, Molecular Physics 101, 3445-3454 (2003). [full text]
Daivis, P.J., Matin M.L. and Todd, B.D., Nonlinear shear and elongational rheology of model polymer melts by non-equilibrium molecular dynamics, J. Non-Newtonian Fluid Mechanics 111, 1-18 (2003). [full text]
Matin, M.L., Daivis, P.J. and Todd, B.D., Cell neighbor list method for planar elongational flow:
rheology of a diatomic fluid. Computer Physics Communications 151 35-46 (2003). [full text]
Liu, M.S., Todd, B.D. and Sadus, R.J., Kinetics and chemomechanical properties of the ATPase molecular motor, The Journal of Chemical Physics, 118, 9890-9898 (2003). [full text]
Ge, J., Todd, B.D., Wu, G.-W. and Sadus, R.J., Scaling behavior for the pressure and energy of shearing fluids, Physical Review E, 67, 061201 (2003). [full text]
Wang, J.-L. and Sadus, R.J., Global phase diagram for anisotropic fluid mixtures: reverse Type I V behaviour, Molecular Physics, 101, 2211-2217 (2003). [full text]
Sadus, R.J., New Dieterici-type equations of state for fluid phase equilibria, Fluid Phase Equilibria, 212, 31-39 (2003). [full text]
Wang, J.-L. and Sadus, R.J., Phase behaviour of binary fluid mixtures: a global phase diagram solely in terms of pure component properties, Fluid Phase Equilibria 214, 67-78 (2003). [full text]
Raabe, G. and Sadus, R.J., Molecular simulation of the vapor-liquid coexistence of mercury, The Journal of Chemical Physics, 119, 6691-6697 (2003). [full text]
Ge, J., Wu, G.-W., Todd, B.D.. and Sadus, R.J., Equilibrium and nonequilibrium molecular dynamics methods for determining solid-liquid phase coexistence at equilibrium, Journal of Chemical Physics, 119, 11017-11023 (2003). [full text]
Zhou, Z., Todd, B.D. and Daivis P.J., Parallelisation of nonequilibrium Molecular dynamics code for polymer Melts using OpenMP in Lecture Notes in Computer Science, Sloot, P.M.A, Abramson, D., Bogdanov, A.V,, Dongarra, J.J., Zomaya, A.Y. and Gorbachev, Y.E. (Eds), Vol. 2659, Part III, 275-285, Springer, Berlin (2003). [full text]
2002
Sadus, R.J., The Dieterici alternative to the van der Waals approach for equations of state: second virial coefficients, Physical Chemistry Chemical Physics, 4, 919-921 (2002). [full text]
Wu, G.-W. and Sadus, R.J., Molecular simulation of liquid-crystal transitions in hard prolate ellipsoid monomers and dimers, Fluid Phase Equilibria, 194, 227-231 (2002)
. [full text]
Marcelli, G., Todd, B.D. and Sadus, R.J., Beyond traditional effective intermolecular potentials and pairwise interactions in molecular simulation in Lecture Notes in Computer Science, Sloot, P.M.A., Tan, C.J. Kenneth, Dongarra, J.J and Hoekstra, A.G. (Eds), Vol. 2331, Part III, 932-941, Springer, Amsterdam (2002).
Mackenzie-Ross, H., Brunger, M.J., Wang, F., Adcock, W., Trout, N. and Winkler, D.A., Definitive confirmation for through-space bond dominance in the outermost p-orbitals of norbornadiene. Journal of Electronic Spectroscopy & Related Phenomena, 123, 389-395 (2002).
[full text]
Mackenzie-Ross, H., Brunger, M.J., Wang, F., Adcock, W., Maddern, T., Newell, W.R., McCarthy, E.I., Weigold, E., Appelbe. B. and Winkler, D.A., A comprehensive experimental and theoretical study into the complete valence electronic structure of norbornadiene. Journal of Physical Chemistry A, 106, 9573-9581 (2002). [full text]
2001
Marcelli, G. and Sadus, R.J., Three-body interactions and the phase equilibria of mixtures. High Temperatures-High Pressures, 33, 111-118 (2001).
Marcelli, G., Todd, B.D. and Sadus, R.J., Analytic dependence of the pressure and energy of an atomic fluid under shear. Physical Review E, 63, 021204 (2001). [full text]
Vogt, P.S., Liapine, R., Kirchner, B., Dyson, A.J., Huber, H., Marcelli, G. and Sadus, R.J., Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials, Physical Chemistry Chemical Physics, 3, 1297-1302 (2001). [full text]
Wu, G.-W. and Sadus, R.J., Liquid-crystal behavior of hard ellipsoid dimers, The Journal of Chemical Physics, 114, 5432-5434 (2001). [full text]
Sadus, R.J., Equations of state for fluids: the Dieterici approach revisited, The Journal of Chemical Physics, 115, 1460-1463 (2001). [full text]
Ge, J.,Marcelli, G., Todd, B.D. and Sadus, R.J., Energy and pressure of shearing fluids at different state points. Physical Review E, 64, 021201 (2001). [full text] [erratum]
Marcelli, G.,Todd, B.D. and Sadus, R.J., On the relationship between two-body and three-body interactions from nonequilibrium molecular dynamics simulation, The Journal of Chemical Physics , 115, 9410-9413 (2001). [full text]
Marcelli, G., Todd, B.D. and Sadus, R.J., The strain rate dependence of shear viscosity, pressure and energy from two-body and three-body interactions. Fluid Phase Equilibria, 183-184, 371-379 (2001). [full text]
Todd, B.D., Computer simulation of simple and complex atomistic fluids by nonequilibrium molecular dynamics techniques. Computer Physics Communications 142, 14-21 (2001). [full text]
Wang, F., Larkins, F.P., Brunger, M.J., Michalewicz, M.T. and Winkler, D.A., Core orbital contribution to N2O isomerization: a study using theoretical electron momentum spectroscopy. Spectrochimica Acta A, 57, 9-15 (2001).
[full text]
Wang, F., Brunger, M.J. and Larkins, F.P., Valence orbital electron momentum spectroscopy for N2O. Journal of Physical Chemistry A, 105, 1254-1259 (2001). [full text]
Harcourt, R.D., Wang, F. and Klapotke, T.M., Valence bond and molecular orbital studies of three N2O isomers and valence bond representations for some azide decompositions. Journal of Molecular Modeling 7, 271-277 (2001).
[full text]
Wang, F., Mackenzie-Ross, H., Winkler, D.A., McCarthy, E.I., Campbell, L. and Brunger, M.J., A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene. Journal of Computational Chemistry, 22, 1321-1333 (2001).
[full text]
2000
Wei, Y.S. and Sadus, R.J., Equations of state for the calculation of fluid phase equilibria. American Institute of Chemical Engineers Journal, 46, 169-196 (2000). [full text]
Marcelli, G. and Sadus, R.J., A link between the two-body and three-body interaction energies of fluids from molecular simulation. Journal of Chemical Physics, 112, 6382-6385 (2000). [full text]
Wang, J.-L., Wu, G.-W. and Sadus, R. J., Closed-loop liquid-liquid equilibria and the global phase behaviour of binary mixtures involving hard-sphere + van der Waals interactions. Molecular Physics, 98, 75-74 (2000).
[full text]
Wu, G.-W. and Sadus, R.J., Molecular simulation of the high pressure phase equilibria of binary atomic fluid mixtures using the exponential-6 intermolecular potential. Fluid Phase Equilibria, 170, 269-284 (2000). [full text]
Todd, B.D. and Daivis, P.J., The stability of nonequilibrium molecular dynamics simulation of elongational flows. Journal of Chemical Physics, 112, 40-46 (2000). [full text]
Matin, M., Daivis, P.J. and Todd, B.D., Comparison of planar Couette flow and planar elongational flow for systems of small freely jointed chain molecules. Journal of Chemical Physics, 113 9122-9131 (2000).[full text][erratum]
Brandt, E., Franck, E.U., Wei, Y.S. and Sadus, R.J., Phase behaviour of carbon dioxide-benzene-water ternary mixtures at high pressures and temperatures up to 300 MPa and 600 K. Physical Chemistry Chemical Physics, 2, 4157-4164 (2000). [full text]
Wang, F., McCourt, F.R.W., and von Nagy-Felsobuki, E.I., An Eckart—Watson Hamiltonian for linear triatomic molecules in the rectilinear displacement w-coordinates and an application to HCN. Journal of Molecular Structure: THEOCHEM, 497, 227-240 (2000). [full text]
Wang, F. and Harcourt, R.D., Electronic structure study of the N2O isomers using post-Hartree-Fock and density functional theory calculations. Journal of Physical Chemistry A, 104, 1304-1310 (2000). [full text]
Adcock, W., Brunger, M.J., McCarthy, I.E., Michalewicz, M.T., von Niessen, W., Wang, F., Weigold, E. and Winkler, D.A., A density functional theory and electron momentum spectroscopy study into the complete valence electronic structure of cubane. Journal of American Chemical Society, 122, 3892-3900 (2000).
[full text]
Wang, F., McCourt, F.R.W. and Le Roy, R.J., Dipole moment surfaces and mid- and far-IR spectra of N2-Ar. Journal of Chemical Physics, 113, 98-106 (2000).
[full text]
1999
Sadus, R.J., Molecular simulation of the phase behaviour of ternary fluid mixtures: the effect of a third component on vapour-liquid and liquid-liquid coexistence. Fluid Phase Equilibria, 157, 169-180 (1999). [full text]
Marcelli, G. and Sadus, R.J., Molecular simulation of the phase behavior of noble gases using accurate two-body and three-body intermolecular potentials. Journal of Chemical Physics, 111, 1533-1540 (1999). [full text]
Wei, Y.S. and Sadus, R.J., Phase behaviour of ternary mixtures: a theoretical investigation of the critical properties of mixtures with equal size components. Physical Chemistry Chemical Physics, 1, 4329-4336 (1999). [full text]
Sadus, R.J., Simple equation of state for hard-sphere chains. American Institute of Chemical Engineers Journal, 45, 2454-2457 (1999). [full text]
Sadus, R.J., An equation of state for hard convex body chains. Molecular Physics, 97, 1279-1284 (1999). [full text]
Todd, B.D. and Daivis, P.J., A new algorithm for unrestricted duration molecular dynamics simulations of planar elongational flow. Computer Physics Communications, 117, 191-199 (1999). [full text]
Todd, B. D., Evans, D.J., Travis, K.P. and Daivis, P.J., Comment on: Molecular simulation and continuum mechanics study of simple fluids in nonisothermal planer couette flow. Journal of Chemical Physics, 111, 10730-10731 (1999). [full text]
Winkler, D.A., Michalewicz, M.T., Wang, F. and Brunger, M.J., An electron momentum spectroscopy and density functional theory investigation into the complete valence electronic structure of ethylene oxide. Journal of Physics B: Atomic, Molecular and Optical Physics, 32, 3239-3253 (1999).
[full text]
1998
Sadus, R.J., Exact calculation of the effect of three-body Axilrod-Teller interactions on vapour-liquid phase coexistence. Fluid Phase Equilibria, 144, 351-360 (1998). [full text]
Sadus, R.J., Effect of three-body interactions between dissimilar molecules on the phase behaviour of binary mixtures: the transition from vapor-liquid equilibria to type III behaviour. Industrial & Engineering Chemistry Research, 37, 2977-2982 (1998). [full text]
Sadus, R.J., The effect of three-body interactions on the liquid-liquid phase coexistence of binary fluid mixtures. Fluid Phase Equilibria, 150-151, 63-72 (1998). [full text]
Todd, B.D. and Daivis, P.J., Nonequilibrium molecular dynamics simulations of planar elongational flow with spatially and temporally periodic boundary conditions. Physical Review Letters, 81, 1118-1121 (1998). [full text]
Todd, B.D., Nonlinear response theory for time-periodic elongational flows. Physical Review E, 58, 4587-4595 (1998). [full text]
Daivis, P.J. and Todd, B.D., Frequency dependent elongational viscosity by nonequilibrium molecular dynamics. International Journal of Thermophysics, 19, 1063-1072 (1998). [full text]
Wang, F. and Larkins, F.P., A theoretical study of core excitation spectra of NO molecule. Journal of Physics B: Atomic, Molecular and Optical Physics, 31, 1649-1656 (1998).
[full text]
Wang, F. and Larkins, F.P., Influence of ground state geometry on carbon monoxide X-ray emission spectral profiles. Journal of Physics B: Atomic, Molecular and Optical Physics, 31, 3513-3525 (1998).
[full text]
Jaeger, W., Xu, Y., Armstrong, G., Gerry, M.C.L, Naumkin, F.Y., Wang, F. and McCourt, F.R.W., Microwave spectra of Ne-N Van der Waals complex: experiment and theory. Journal of Chemical Physics, 109, 5420-5432 (1998). [full text]
Wang, F. and Larkins, F.P., Theoretical study of excitation and radiative de-excitation characteristics for the NO molecule. Journal of Physics B: Atomic, Molecular and Optical Physics, 31, 3789-3802 (1998). [full text]
Larkins, F.P. and Wang, F., Nuclear dynamical study of carbon and oxygen spectator x-ray emission spectra of carbon monoxide. Internet Journal of Chemistry, 1, article 9 (1998).
1997
Sadus, R.J., Molecular Simulation of Henry’s Constant at Vapor-Liquid and Liquid-Liquid Phase
Boundaries. The Journal of Physical Chemistry B, 101, 3834-3838 (1997). [full text]
Plackov, D. and Sadus, R.J., Molecular simulation of intermolecular attraction and repulsion in coexisting liquid and vapour phases. Fluid Phase Equilibria, 134, 77-85 (1997). [full text]
Akhmatskaya, E., Todd, B.D., Daivis, P.J., Evans, D.J., Gubbins, K.E. and Pozhar, L.A., A study of the viscosity inhomogeneity in porous media. Journal of Chemical Physics 106, 4684-4695 (1997). [full text]
Todd, B.D. and Evans, D.J., Temperature profile for Poiseuille Flow. Physical Review E, 55, 2800-2807 (1997). [full text]
Travis, K.P., Todd, B.D. and Evans, D.J., Departure from Navier-Stokes hydrodynamics in confined liquids. Physical Review E, 55, 4288-4295 (1997). [full text]
Travis, K.P., Todd, B.D. and Evans, D.J., Poiseuille flow of molecular fluids. Physica A., 240, 315-327 (1997).
Todd, B.D. and Daivis, P.J., Elongational viscosities from nonequilibrium molecular dynamics simulations of oscillatory elongational flow. Journal of Chemical Physics, 107, 1617-1624 (1997). [full text]
Todd, B.D., Application of transient time correlation functions to nonequilibrium molecular dynamics simulations of elongational flow. Physical Review E, 56, 6723-6728 (1997). [full text]
1996
Sadus, R.J., Monte Carlo simulation of vapour-liquid equilibria in “Lennard-Jones + three-body potential” binary fluid mixtures. Fluid Phase Equilibria, 116, 289-295 (1996). [full text]
Sadus, R.J. and Prausnitz, J.M., Three-body interactions in fluids from molecular simulation: vapor-liquid coexistence of argon. The Journal of Chemical Physics, 104, 4784-4787 (1996). [full text]
Sadus, R.J., Molecular simulation of the vapour-liquid equilibria of pure fluids and binary mixtures containing dipolar components: the effect of Keesom interactions. Molecular Physics, 87, 979-990 (1996). [full text]
Wei, Y.S. and Sadus, R.J., Vapour-liquid and liquid-liquid phase equilibria of binary mixtures containing helium: comparison of experiment with predictions using equations of state. Fluid Phase Equilibria, 122, 1-15 (1996). [full text]
Sadus, R.J., A simplified thermodynamic perturbation theory-dimer equation of state for mixtures of hard-sphere chains. Macromolecules, 29, 7212-7216 (1996). [full text]
Wei, Y.S., Sadus, R.J. and Franck, E.U., Binary mixtures of water + 5 noble gases: comparison of binodal and critical curves at high pressures. Fluid Phase Equilibria, 123, 1-15 (1996). [full text]
Daivis, P.J., Travis, K.P. and Todd, B.D., A technique for the calculation of mass, energy and momentum densities at planes in molecular dynamics simulations. Journal of Chemical Physics, 104, 9651-9653 (1996). [full text]
Todd, B.D. and Evans, D.J., Mass and energy transport through slit pores: application to planar Poiseuille flow. Molecular Simulation, 17, 317-332 (1996).
Sadus, R.J., Molecular simulation of the liquid-liquid equilibria of binary mixtures containing non-polar and dipolar components interacting via the Keesom potential. Molecular Physics, 89, 1187-1194 (1996). [full text]
