luigi delle site's papers


Publications

Luigi, Delle Site

    Year 2011

    (86)
    M.Boekmann, D.Marx, C.Peter, L.Delle Site, K.Kremer and N.Doltsinis:
    "Multiscale Modelling of Mesoscopic Phenomena triggered by Quantum Events: Light-Driven Azo-Materials and Beyond "
    Phys.Chem.Chem.Phys. 13, 7604 (2011)
    Cover Article

    (85)
    L.Delle Site
    "Kinetic Functional of Interacting Electrons: A Numerical Procedure and its Statistical Interpretation "
    J.Stat.Phys. (2011) in press
    Invited Paper for the special issue "computer statistical mechanics"


    (84)
    L.Delle Site, C.Holm and N.F.A.van der Vegt
    "Multiscale approaches and perspectives to modeling aqueous electrolytes and polyelectrolytes "
    Top.Curr.Chem. (2011) in press
    Invited Review for the issue "Multiscale Molecular Methods in Applied Chemistry"


    (83)
    A.B.Poma and L.Delle Site:
    "Adaptive Resolution Simulation of Liquid Para-Hydrogen: Testing the robustness of the Quantum-Classical Adaptive Coupling "
    Phys.Chem.Chem.Phys. 13, 10510-10519 (2011)
    http://pubs.rsc.org/en/content/articlelanding/2011/cp/c0cp02865g
    Invited Paper for the themed issue on Multiscale Modeling


    Year 2010

    (82)
    Bradley P. Lambeth, Christoph Junghans, Kurt Kremer, Cecilia Clementi, and Luigi Delle Site:
    "On the Locality of Hydrogen Bond Networks at Hydrophobic Interfaces "
    J.Chem.Phys. 133, 221101, (2010) (Communication).
    http://link.aip.org/link/?JCP/133/221101
    Cover Article

    (81)
    A.B.Poma and L.Delle Site:
    "Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling "
    Phys.Rev.Lett. 104, 250201 (2010).
    http://prl.aps.org/abstract/PRL/v104/i25/e250201
    Highlighted Article

    (80)
    J.Schmidt, C.Krekeler, F.Dommert, Y.Zhao, R.Berger, L.Delle Site and C.Holm:
    "Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride "
    J.Phys.Chem.B 114,6150 (2010).
    http://pubs.acs.org/doi/abs/10.1021/jp910771q

    (79)
    S.Poblete, M.Praprotnik, K.Kremer and L.Delle Site:
    "Coupling different levels of resolution in molecular simulations "
    J.Chem.Phys. 132, 114101 (2010).
    http://jcp.aip.org/jcpsa6/v132/i11/p114101_s1

    (78)
    L.M.Ghiringhelli, I.P.Hamilton and L.Delle Site:
    "Interacting Electrons, Spin Statistics and Information Theory "
    J.Chem.Phys. 132, 014106 (2010)
    http://jcp.aip.org/jcpsa6/v132/i1/p014106_s1

    (77)
    C. Krekeler, F. Dommert, J. Schmidt, Y. Y. Zhao, C. Holm, R. Berger and L. Delle Site:
    "Electrostatic properties o fliquid 1, 3-dimethy limidazolium chloride: role of local polarization and effect of the bulk "
    Phys.Chem.Chem.Phys. 12, 1817 (2010)
    http://www.rsc.org/Publishing/Journals/CP/article.asp?doi=b917803c

    Year 2009

    (76)
    Luigi Delle Site:
    " On the scaling properties of the correlation term of the electron kinetic functional and its relation to the Shannon measure "
    Europhysics Lett. 86, 40004 (2009); Erratum; 88, 19901 (2009).
    http://epljournal.edpsciences.org/index.php?option=article&access=standard&Itemid=129&url=/articles/epl/abs/2009/10/epl11840/epl11840.html

    (75)
    Luca M.Ghiringhelli and Luigi Delle Site:
    "Analytic approach and Monte Carlo sampling for electron correlations "
    in "Recent Advances in Orbital-Free DFT", Y.A.Wang and T.A. Wesolowski Editors, World Scientific (2010).


    (74)
    R.A.Mosna, I.P.Hamilton and L.Delle Site:
    "Quantum Fluctuations, Dequantization, Information Theory and Kinetic-Energy Functionals "
    in "Recent Advances in Orbital-Free DFT", Y.A.Wang and T.A. Wesolowski Editors, World Scientific (2010).


    (73)
    C.Junghans, M.Praprotnik and L.Delle Site:
    "Adaptive Resolution Schemes "
    in "Multiscale Simulation Methods in Molecular Sciences", edited by J. Grotendorst, N. Attig, S. Blugel and D. Marx, NIC Series Volume 42, ISBN 978-3-9810843-8-2, Juelich 2009.


    Year 2008

    (72)
    Silvina Matysiak, Cecilia Clementi, Matej Praprotnik, Kurt Kremer and Luigi Delle Site:
    " Modeling Diffusive Dynamics in Adaptive Resolution Simulation of Liquid Water "
    J.Chem.Phys. 128, 024503 (2008).
    http://link.aip.org/link/?JCP/128/024503

    (71)
    Matej Praprotnik, Luigi Delle Site and Kurt Kremer:
    "Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution"
    Annu.Rev.Phys.Chem. 59, 545-571 (2008).
    http://arjournals.annualreviews.org/doi/abs/10.1146/annurev.physchem.59.032607.093707

    (70)
    B.Qiao, C.Krekeler, R.Berger, L.Delle Site and C.Holm:
    "Effect of Anions on Static Orientational Correlations, Hydrogen Bonds and Dynamics in Ionic Liquids: A Simulation Study."
    J.Phys.Chem.B 112, 1743 (2008).


    (69)
    L.M.Ghiringhelli and L.Delle Site:
    "Phenylalanine near Inorganic Surfaces: Conformational Statistics vs Specific Chemistry"
    J.Am.Chem.Soc. 130, 2634 (2008).
    http://dx.doi.org/10.1021/ja077817d

    (68)
    L.M.Ghiringhelli and L.Delle Site:
    "The design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations"
    Phys.Rev.B 77, o73104 (2008).
    http://link.aps.org/abstract/PRB/v77/e073104

    (67)
    C.Peter, L.Delle Site and K.Kremer:
    "Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal"
    Soft Matter 4, 859-869 (2008).
    http://www.rsc.org/Publishing/Journals/SM/article.asp?doi=b717324e

    (66)
    C.Krekeler and L.Delle Site:
    "Lone pair v.s. bonding pair electrons: The mechanism of electronic polarization of water in the presence of positive ions"
    J.Chem.Phys. 128, 134515 (2008).
    http://scitation.aip.org/vsearch/servlet/VerityServlet?KEY=JCPSA6&smode=results&maxdisp=10&possible1=krekeler&possible1zone=article&OUTLOG=NO&viewabs=JCPSA6&key=DISPLAY&docID=1&page=0&chapter=0

    (65)
    Matej Praprotnik, Christoph Junghans, Luigi Delle Site and Kurt Kremer:
    "Simulation Approaches to Soft Matter: Generic Statistical Properties vs. Chemical Details"
    Comp.Phys.Comm. 179, 51-60 (2008).
    http://dx.doi.org/10.1016/j.cpc.2008.01.018

    (64)
    Luigi Delle Site:
    "The Adaptive Resolution Simulation method (AdResS): Basic principles and mathematical challenges"
    2008 Reports of the Oberwolfach Mathematical Research Institute.


    (63)
    Luca M.Ghiringhelli, Berk Hess, Nico F.A.van der Vegt and Luigi Delle Site:
    "Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational properties"
    J.Am.Chem.Soc. 130 (40), 13460-13464, 2008.
    http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i40/abs/ja804350v.html

    (62)
    Christian Krekeler, Jochen Schmidt, Yuan Yuan Zhao, Baofu Qiao, Robert Berger, Christian Holm, and Luigi Delle Site:
    "Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches"
    J.Chem.Phys. 129, 174503 (2008)
    http://link.aip.org/link/?JCP/129/174503

    (61)
    Adolfo B.Poma and Luigi Delle Site:
    "Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation"
    Phys.Rev.E 78, 056703 (2008)
    http://link.aps.org/abstract/PRE/v78/e056703

    (60)
    Florian Dommert, Jochen Schmidt, Baofu Qiao, Yuanyuan Zhao, Christian Krekeler, Luigi Delle Site, Robert Berber, and Christian Holm :
    "A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via MD simulations"
    J.Chem.Phys. 129, 224501 (2008)


    Year 2007

    (59)
    Matej Praprotnik, Kurt Kremer, Luigi Delle Site:
    "Adaptive molecular resolution via a continuous change of the phase space dimensionality"
    Phys.Rev.E 75, 017701 (2007).
    http://link.aps.org/abstract/PRE/v75/e017701.

    (58)
    Pim Schravendijk, Luca M. Ghiringhelli,Luigi Delle Site,Nico F.A. van der Vegt:
    "Interaction of hydrated amino acids with metal surfaces: A multiscale modeling description. "
    Journal of Physical Chemistry C, 111; 2631-2642 (2007)
    http://pubs.acs.org/cgi-bin/abstract.cgi/jpccck/2007/111/i06/abs/jp065568u.html.

    (57)
    Luigi Delle Site:
    "Levy-Lieb constrained-search formulation as a minimization of the correlation functional. "
    Journal of Physics A:Math.Theor., 40, 2787 (2007).
    http://www.iop.org/EJ/abstract/1751-8121/40/11/013.

    (56)
    Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
    "Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage. "
    Phys. Rev. B 75, 113403 (2007).
    http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000075000011113403000001&idtype=cvips&gifs=Yes

    (55)
    Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
    "A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation"
    J.Chem.Phys. 126; 134902 (2007)
    http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000126000013134902000001&idtype=cvips&gifs=Yes

    (54)
    O.Alexiadis, V.A.Harmandaris, V.G.Mavrantzas and L.Delle Site:
    "Atomistic simulation of alkanethiol self-assembled monolayers on different metal surfaces via a quantum, first-principles parameterization of the sulfur-metal interaction"
    Journal of Physical Chemistry C 111(17); 6380 - 6391 (2007).
    http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp067347u

    (53)
    R.A.Mosna, I.P.Hamilton and L.Delle Site:
    "Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals. "
    Th.Chem.Acc.118; 407-415 (2007).
    http://www.springerlink.com/content/l3qr1713mv06/?sortorder=asc&p_o=10

    (52)
    Luca M.Ghiringhelli, Riccarda Caputo and Luigi Delle Site:
    "Alkane-thiol headgroup on metal (111)-surfaces: General features of the adsorption onto group 10 and 11 transition metals. "
    J.Phys.Cond.Matt.19, 176004 (2007).
    http://www.iop.org/EJ/abstract/-ffissn=0953-8984/-ff30=all/0953-8984/19/17/176004

    (51)
    Matej Praprotnik, Kurt Kremer and Luigi Delle Site:
    "Fractional dimensions of phase space variables: A tool for varying the degrees of freedom of a system in a multiscale treatment. "
    Journal of Physics A:Math.Theor.40 F281-F288 (Fast Track Communication) (2007).
    http://www.iop.org/EJ/abstract/1751-8121/40/15/F03

    (50)
    C.Krekeler and L.Delle Site:
    "Solvation of positive ions in water: The dominant role of water-water interaction "
    J.Phys.Cond.Matt. 19, 192101 (Fast Track Communication) (2007).
    http://stacks.iop.org/0953-8984/19/192101

    (49)
    L.Delle Site, L.M.Ghiringhelli, O.Andreussi, D.Donadio and M.Parrinello:
    "Interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111). "
    J.Phys.Cond.Matt. 19 (2007) 242101 (Fast Track Communication).
    http://stacks.iop.org/0953-8984/19/242101

    (48)
    Matej Praprotnik, Silvina Matysiak, Luigi Delle Site, Kurt Kremer and Cecilia Clementi:
    " Adaptive resolution simulation of liquid water "
    J.Phys.Cond.Matt. 19 (2007) 292201 (Fast Track Communication); Corrigendum:>J.Phys.Cond.Matt. 21 499801 (2009).
    http://www.iop.org/EJ/abstract/0953-8984/19/29/292201/

    (47)
    Luigi Delle Site:
    "Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme. "
    Phys.Rev.E 76, 047701 (2007)
    http://link.aps.org/abstract/PRE/v76/e047701

    (46)
    M.Boeckmann,C.Peter,L.Delle Site,N.Doltsinis, K.Kremer and D.Marx:
    "Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals. "
    J.Chem.Theory.Comput. 3, 1789 (2007).
    http://pubs.acs.org/cgi-bin/abstract.cgi/jctcce/2007/3/i05/abs/ct7000733.html

    Year 2006

    (45)
    L.Delle Site:
    "An analytic expression for the electronic correlation term of the kinetic functional. "
    Journal of Physics A:Math.Gen. 39 3047-3057 (2006).
    http://stacks.iop.org/0305-4470/39/3047.

    (44)
    R.A.Mosna, I.P.Hamilton and L.Delle Site:
    "Variational approach to dequantization. "
    Journal of Physics A:Math.Gen. 39, L229-L235 (2006)
    http://stacks.iop.org/0305-4470/39/L229.

    (43)
    T.Murakhtina, L.Delle Site and D.Sebastiani:
    "Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principles calculations. "
    ChemPhysChem 7, 1215-1219 (2006).
    http://www3.interscience.wiley.com/cgi-bin/abstract/112604879/ABSTRACT

    (42)
    Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
    "Adaptive Resolution Scheme (AdResS) for Efficient Hybrid Atomistic/Mesoscale Molecular Dynamics Simulations of Dense Liquids"
    Phys.Rev.E 73, 066701 (2006).
    http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PLEEE8000073000006066701000001&idtype=cvips&gifs=Yes

    (41)
    C.Krekeler, B.Hess and L.Delle Site:
    "Density functional study of ion hydration for the alkali metal ions (Li+, Na+, K+) and the halide ions (F-, Br-, Cl-) "
    J.Chem.Phys. 125; 054305 (2006).
    http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000125000005054305000001&idtype=cvips&gifs=yes

    (40)
    L.M.Ghiringhelli, P.Schravendijk, and L.Delle Site:
    "Adsorption of alanine on a Ni(111) surface: A multiscale modeling oriented density functional study "
    Phys.Rev.B. 74; 035437 (2006).
    http://link.aps.org/doi/10.1103/PhysRevB.74.035437

    (39)
    R.A.Mosna, I.P.Hamilton and L.Delle Site:
    "Quantum-classical correspondence for the kinetic energy. "
    Lecture Series on Computer and Computational Science, Volume 1, pp.1-4 (2006)
    QC-corr-KE.pdf

    Year 2005

    (38)
    Daniel Sebastiani and Luigi Delle Site:
    "Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces From First Principles"
    Journal of Chemical Theory & Computation, 1 (1) 78-82 (2005).
    http://pubs.acs.org/cgi-bin/sample.cgi/jctcce/2005/1/i01/abs/ct049955o.html

    (37)
    L.Delle Site and K.Kremer:
    "Multiscale modeling of polymers on a surface:
    From ab initio Density Functional calculations of molecular adsorption to large scale properties.    "
    Int.J.Quant.Chem. 101 (6) 733-739 (2005).
    http://www3.interscience.wiley.com/cgi-bin/abstract/109751889/ABSTRACT

    (36)
    L.Delle Site, S.Leon and K.Kremer:
    "Specific interaction of polymers with surface defects: Structure formation of polycarbonate on nickel."
    J.Phys.Cond.Matt. 17 L53-L60 (2005).
    http://stacks.iop.org/0953-8984/17/L53

    (35)
    X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
    "Dynamic surface decoupling in a sheared polymer melt."
    Europhys.Lett. 70 264-270 (2005).
    http://www.edpsciences.org/articles/epl/abs/2005/08/epl8687/epl8687.html

    (34)
    R.A.Mosna, I.P.Hamilton and L.Delle Site:
    "Quantum-classical correspondence via a deformed kinetic operator."
    J. Phys. A: Math. Gen. 38 3869-3878 (2005).
    http://stacks.iop.org/0305-4470/38/3869

    (33)
    L.Delle Site:
    "On the upper bound of the electronic kinetic energy in terms of density functionals."
    J. Phys. A: Math. Gen. 38,7893-7899 (2005).
    http://www.iop.org/EJ/abstract/0305-4470/38/36/007/

    (32)
    P.Schravendijk,N.van der Vegt, L.Delle Site and K.Kremer:
    "Dual scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water."
    ChemPhysChem 6, 1866-1871 (2005).
    http://www3.interscience.wiley.com/cgi-bin/abstract/110577413/ABSTRACT

    (31)
    D.Andrienko,S.Leon,L.Delle Site and K.Kremer:
    "Adhesion of polycarbonate blends on a nickel surface."
    Macromolecules 38 (13), 5810-5816 (2005).
    http://dx.doi.org/10.1021/ma0506029

    (30)
    S.Leon, N.van der Vegt, L.Delle Site and K.Kremer:
    "Bisphenol-A Polycarbonate: Entanglement Analysis from Coarse Grained MD Simulations."
    Macromolecules 38 (13), 5810-5816 (2005).
    http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ma050943m

    (29)
    X.Zhou, D.Andrienko, L.Delle Site and K.Kremer:
    "Flow boundary conditions for chain-end adsorbing polymer blends."
    J.Chem.Phys. 123, 104904 (2005).
    http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000123000010104904000001&idtype=cvips&gifs=Yes

    (28)
    Matej Praprotnik, Luigi Delle Site, and Kurt Kremer:
    "Adaptive resolution molecular dynamics simulation: Changing the degrees of freedom on the fly"
    J.Chem.Phys. 123, 224106 (2005).
    http://arxiv.org/abs/cond-mat/0510223

    Year 2004

    (27)
    Luigi Delle Site and Daniel Sebastiani:
    "Effect of a step defect on the adsorption of benzene on the (221) surface of nickel: An ab initio study"
    Phys.Rev.B 70 (7) 115401 (2004).

    (26)
    L.Delle Site:
    "A procedure for calculating the many-particle Bohm quantum potential."
    Physica B: Condensed Matter, Vol.349 218 (2004) .

    (25)
    L.Delle Site:
    "A note on the initial condition of the differential equation which defines Proper Quantum Topological Subspaces."
    J.Math.Chem. Vol.35 (3) 289-295 (2004).

    (24)
    L.Delle Site:
    "Polymers near a Surface:
    An ab initio Density Functional based Multiscale Modeling Approach.    "
    in "Multiscale Modelling and Simulation""
    S.Attinger, P.Koumoutsakos (Eds.)
    Lecture Notes in Computational Science and Engineering, Vol. 39, pg.121 Springer-Verlag (2004).

    (23)
    Luigi Delle Site, Salvador Leon and Kurt Kremer:
    "BPA-PC on a Ni(111) Surface:
    The Interplay between Adsorption Energy and Conformational Entropy for different Chain-End Modifications    "
    J.Am.Chem.Soc. 126 2944 (2004)

    Year 2003

    (22)
    L.Delle Site, A.Alavi and C.F.Abrams:
    "Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study"
    Phys.Rev.B 67 (19) 193406 (2003).

    (21)
    Cameron F.Abrams, Luigi Delle Site and Kurt Kremer:
    "Dual-Resolution Coarse-Grained/Atomistic Simulation of the Bisphenol-A-Polycarbonate/Nickel Interface"
    Phys.Rev.E 67 (2) 021807 (2003).

    Year 2002

    (20)
    Cameron Abrams, Luigi Delle Site, and Kurt Kremer:
    "Multiscale Computer Simulations for Polymeric Materials in Bulk and near Surfaces"
    in Bridging time scales: Molecular Simulations for the next decade"
    P.Nielaba, M.Mareschal, G.Ciccotti Eds.
    Lecture Notes in Physics 605 pg.143 ff. Springer-Verlag (2002)

    (19)
    L. Delle Site:
    "Bader's interatomic surface and Bohmian mechanics"
    Europhys.Lett.57 20 (2002)

    (18)
    E.Cappelluti, L. Delle Site:
    "Generalized Thomas-Fermi approach for systems under pressure"
    Physica A303 481 (2002)

    (17)
    R.M.Lynden-Bell, L. Delle Site, A.Alavi:
    "Structures of adsorbed water layers on MgO: an ab initio study"
    Surf.Sci.496 L1-L6 (2002)

    (16)
    L.Delle Site, R.M.Lynden-Bell, A.Alavi:
    "What can classical simulators learn from ab initio simulations?"
    J.Mol.Liq.98 79 (2002)

    (15)
    L. Delle Site:
    "Bader's interatomic surfaces are unique"
    Theor.Chem.Acc.107 378 (2002)

    (14)
    L. Delle Site:
    "A partial differential equation which describes an interatomic surface"
    IMA J.Appl.Math.67 411 (2002)

    (13)
    L. Delle Site, C.F.Abrams, A.Alavi, K.Kremer:
    "Polymers near Metal Surfaces: Selective Adsorption and Global Conformations"
    Phys.Rev.Lett.89 art.no.156103 (2002)

    (12)
    L. Delle Site:
    "Bohm's particle on an interatomic surface: A brief note"
    Physica A313 453 (2002)

    Year 2001

    (11)
    L. Delle Site:
    "Equation of state of compressed matter: a simple statistical model"
    Physica A293 71 (2001); Erratum:Physica A295 562 (2001)



    (10)
    L. Delle Site:
    "On the relevance of the wavefunction's phase factor for understanding topological properties of atoms and molecules in condensed phases: A simple example"
    Int.J.Mod.Phys.B.15 403 (2001)

    (9)
    O.Hahn, L. Delle Site ,K.Kremer:
    "Simulation of polymer melts: From spherical to ellipsoidal beads"
    Macromol.Theor.Sim.10 288 (2001)

    (8)
    L. Delle Site:
    "Two algorithms for defining atoms and molecules in condensed phases"
    Mol.Simulat.26 217 (2001)

    (7)
    L. Delle Site:
    "A statistical interpretation of Bader's definition of interatomic surface"
    Phys.Lett.A286 61 (2001)

    (6)
    L. Delle Site:
    "Methane in water: An ab initio study"
    Mol.Simulat.26 353 (2001)

    (5)
    L. Delle Site:
    "On the correspondence between classical and quantum mechanics in defining atoms and molecules in condensed systems"
    Int.J.Mod.Phys.B.15 2485 (2001)

    Year 2000

    (4)
    L. Delle Site:
    "Interatomic surfaces in condensed systems: A quantum-classical analysis "
    Int.J.Mod.Phys.B.14 771 (2000)

    (3)
    L. Delle Site, A.Alavi, R.M.Lynden-Bell:
    "The structure and spectroscopy of monolayers of water on MgO: An ab initio study"
    J.Chem.Phys.113 3344 (2000)

    (2)
    L. Delle Site:
    "The zero flux surface of the electronic wavefunction's gradient: A generalization of Bader's definition of atoms in molecules and in condensed systems"
    Int.J.Mod.Phys.B.14 1891 (2000)

    Year 1999

    (1)
    L. Delle Site, A.Alavi, R.M.Lynden-Bell:
    "The electrostatic properties of water molecules in condensed phases: an ab initio study"
    Mol.Phys.96, 1683 (1999)

Updated 01 Jan 2010