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List of Publications

[44] A. Sergi, Computer Simulation of Quantum Dynamics in a Classical Spin Environment, Theoretical Chemistry Accounts 134 1495 (16pp) (2014).

[43] S. Prestipino, F. Saija, A. Sergi, and P. V. Giaquinta, Minimum-density anomaly and spatial ordering of softly repulsive particles in a narrow channel, Soft Matter 9 9876-9886 (2013).

[42] G. M. Beck and A. Sergi, Quantum dynamics in the partial Wigner picture, Journal of Physics A: Mathematical and Theoretical 46 395305 (20pp) (2013).

[41.] A. Sergi and K. Zloshchastiev, Non-Hermitian quantum dynamics of a two-level system and models of dissipative environments, International Journal of Modern Physics B 27 1350163 (20pp) (2013).

[40.] D. A. Uken, A. Sergi, and F. Petruccione, On Filtering Schemes in the Quantum-Classical Liouville Approach to Non-adiabatic Dynamics, Physical Review E 88 033301 (7pp) (2013).

[39.] N. Dlamini and A. Sergi, Quantum dynamics in classical thermal baths, Computer Physics Communications 184 2474-2477 (2013).

[38.] A. Sergi, Communication: Quantum dynamics in classical spin baths, Journal of Chemical Physics 139 (4pp) 031101 (2013).

[37.] D. Costa, A. Sergi, and M. Ferrario, Transient behavior of a model fluid under applied shear, Journal of Chemical Physics 138 184501 (8pp) (2013).

[36.] G. M. Beck and A. Sergi, Quantum Dynamics of a Nano-Rod under Compression, Physics Letters A 377 1047-1051 (2013).

[35.] A. Sergi, Matrix Algebras in Non-Hermitian Quantum Mechanics, Communications in Theoretical Physics 56 96-98 (2011).

[34.] D. A. Uken and A. Sergi, Momentum Shift in Nonadiabatic Dynamics, Modern Physics Letters B 25 1271-1280 (2011).

[33.] D. A. Uken, A. Sergi, and F. Petruccione, Stochastic Simulation of Nonadiabatic Dynamics at Long Time, Physics Scripta T143 014024 (6pp) (2011).

[32.] A. Sergi and G. S. Ezra, Bulgac-Kusnezov-Nose'-Hoover thermostats, Physical Review E 81 036705 (14pp) (2010).

[31.] A. Sergi and F. Petruccione, Sampling Quantum Dynamics at Long Time, Physical Review E 81 032101 (4pp) (2010).

[30.] A. Sergi, I. Sinayskiy, and F. Petruccione, Numerical and Analytical Approach to the Quantum Dynamics of Two Coupled Spins in Bosonic Baths, Physical Review A 80 012108 (7pp) (2009).

[29.] A. Sergi and F. Petruccione, Nose'-Hoover dynamics in quantum phase space, Journal of Physics A: Mathematical and Theoretical 41 355304 (14pp) (2008).

[28.] A. Sergi and P. V. Giaquinta, On computational strategies in molecular dynamics simulation. To appear in Physics Essays (2007).

[27.] A. Sergi, Deterministic constant-temperature dynamics for dissipative quantum systems, Journal of Physics A: Mathematical and Theoretical 40 F347-F354 (2007).

[26.] A. Sergi, Quantum-classical dynamics of wave fields, Journal of Chemical Physics 126 074109 (10pp) (2007).

[25.] A. Sergi and P. V. Giaquinta, On the geometry and entropy of non-Hamiltonian phase space, Journal of Statistical Mechanics: Theory and Experiment 02 P02013 (20pp) (2007).

[24.] A. Sergi, J. B. Watney, K. F. Wong, and S. Hammes-Schiffer, Freezing a Single Distal Motion in Dihidrofolate Reductase, Journal Physical Chemistry B 110 2435-2441 (2006).

[23.] A. Sergi, Statistical Mechanics of Quantum-Classical Systems with Holonomic Constraints, Journal of Chemical Physics 124 024110 (10pp) (2006).

[22.] A. Sergi, Non-Hamiltonian Commutators in Quantum Mechanics, Physical Review E 72 066125 (9pp) (2005).

[21.] A. Sergi, Variational Principle and phase space measure in non-canonical coordinates, Atti della Accademia Peloritana dei Pericolanti Classe di Scienze Fisiche, Matematiche e Naturali 83 C1A0501003 (8pp) (2005).

[20.] A. Sergi, Phase Space Flows for Non-Hamiltonian Systems with Constraints, Physical Review E 72 031104 (5pp) (2005).

[19.] A. Sergi and R. Kapral, Erratum: Nonadiabatic reaction rates for dissipative quantum-classical systems [J. Chem. Phys. 119, 12776 (2003)], Journal of Chemical Physics 123 029902 (2005).

[18.] R. Kapral and A. Sergi, Quantum-Classical Wigner-Liouville Equation, Ukrainian Mathematical Journal 57 749-756 (2005).

[17.] A. Sergi and R. Kapral, Nonadiabatic Chemical Reaction, Computer Physics Communications 169 400-403 (2005).

[16.] L. Maragliano, M. Falconi, A. Sergi, P. Cioni, S. Castelli, A. Lania, M. E. Stroppolo, G. Strambini, M. Ferrario and A. Desideri Experimental and Simulative Dissociation of Dimeric Cu,Zn Superoxide Dismutase Doubly Mutated at the Intersubunit Surface, Biophysical Journal 88 2875-2882 (2005).

[15.] A. Sergi and R. Kapral, Quantum-Classical Limit of Quantum Correlation Functions, Journal of Chemical Physics 121 7565-7576 (2004).

[14.] A. Sergi, Generalized Bracket Formulation of Constrained Dynamics in Phase Space, Physical Review E 69 021109 (9pp) (2004).

[13.] A. Sergi and R. Kapral, Nonadiabatic Reaction Rates for Dissipative Quantum-Classical Systems, Journal of Chemical Physics 119 12776-12783 (2003).

[12.] A. Sergi, D. MacKernan, G. Ciccotti and R. Kapral, Simulating Quantum Dynamics in Classical Environments, Theoretical Chemistry Accounts 110 49-58 (2003).

[11.] A. Sergi and R. Kapral, Quantum-Classical Dynamics of Nonadiabatic Chemical Reactions, Journal of Chemical Physics 118 8566-8575 (2003).

[10.] A. Sergi, ``Non-Hamiltonian Equilibrium Statistical Mechanics, Physical Review E 67 021101 (7pp) (2003).

[9.] A. Sergi, M. Falconi, M. Ferrario, A. Desideri and G. Ciccotti, Effective Binding Force Calculations in a Dimeric Protein by Molecular Dynamics Simulations, Journal of Chemical Physics 116 6329-6338 (2002).

[8.] A. Sergi and M. Ferrario, Non-Hamiltonian Equations of Motion with a Conserved Energy, Physical Review E 64 056125 (9pp) (2001).

[7.] M. Falconi, M. E. Stroppolo, P. Cioni, A. Sergi, M. Ferrario, A. Desideri, Dynamics-Function Correlation in Photobacterium Leiognathi Cu,Zn Superoxide Dismutase: a Spectroscopic and Molecular Dynamics Simulation Study, Biophysical Journal 80 2556-2567 (2001).

[6.] A. Sergi, M. Gruning, M. Ferrario and F. Buda, A Density Functional Study of the PYP Chromophore, Journal of Physical Chemistry 105 4386-4391 (2001).

[5.] A. Sergi, M. Ferrario, F. Buda and I. R. McDonald, Structure of Phosphorus-Selenium Glasses: Results from Ab Initio Molecular Dynamics Simulations, Molecular Physics 98 701-707 (2000).

[4.] A. Sergi, M. Ferrario and D. Costa, Reversible Integrators for Basic Extended System Molecular Dynamics, Molecular Physics 97 825-832 (1999).

[3.] A. Sergi, M. Ferrario, F. Buda and I. R. McDonald, First Principles Simulation of Phosphorus-Selenium Systems, Chemical Physics Letters 259 301-306 (1996).

[2.] A. Sergi, M. Ferrario, S. R. Elliott and I. R. McDonald, Molecular-Dynamics Study of the Plastic Crystalline Phase Transition of Tetraphosphorus Triselenide, Molecular Physics 84 727-742 (1995).

[1.] A. Sergi, M. Ferrario, F. Polticelli, P. O'Neill and A. Desideri, Simulation of Superoxide-Superoxide Dismutase Association Rate for Six Natural Variants. Comparison with the Experimental Catalytic Rate, The Journal of Physical Chemistry 98 10554-10557 (1994).

Chapters in Books, Proceedings, and Reports

[1] R. Kapral and A. Sergi, Dynamics of Condensed Phase Proton and Electron Transfer Processes, in Handbook of Theoretical and Computational Nanotechnology, Eds., M. Rieth and W. Schommers (American Scientific Publishers, 2005), Vol. 1, Ch. 92.

[2] G. Ciccotti, R. Kapral and A. Sergi, Simulating Reactions that Occur Once in a Blue Moon, in Handbook of Materials Modeling. Ed. S. Yip, Springer (2005).

[3] G. Ciccotti, R. Kapral and A. Sergi, Non-Equilibrium Molecular Dynamics, in Handbook of Materials Modeling Vol I, Methods and Models. Ed. S. Yip, Springer (2005).

[4] A. Sergi e G. Tripodi, Il metodo della fisica e le problematiche della biologia (conference of 17 May 2007), Atti della Accademia Peloritana dei Pericolanti Classe di Scienze Fisiche, Matematiche e Naturali 85 C1C0701001 (15pp) (2007).

[5] G. Fiumara, A. Sergi, G. Caristi, M. Ferrario, F. Polticelli and A. Desideri, Brownian Dynamics Simulation of Diffusion Controlled Reactions. A Parallel Approach Using PVM on a RISC-Cluster, Technical Report RT 1/204, CNR-PF ``Sistemi Informatici e Calcolo Parallelo (1994).

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