PUBLICATIONS (1990-2015)


D.A. Micha and D. Srivastava, "The Calculation of Time-Correlation Functions for Extended Molecular Systems," Computers Chem. 14, 329-334 (1990).

 K. Runge, D. A. Micha and Q. Feng, "Time-Dependent Molecular Orbital Approach to Electron Transfer in Ion-Atom Collisions", Intern. J. Quantum Chem. Symp. 24, 781-790 (1990).

J. Echave, F. M. Fernandez, and D. A. Micha "A Generalized Intermediate Picture of Quantal Time Evolution Using Operator Algebras. Application to Translational-Vibrational Energy Transfer in Molecular Collisions", J. Chem. Phys. 94, 3537-3541 (1991)

 D. Srivastava and D. A. Micha, "Complex Path Integration with Time-Dependent Hamiltonians for Extended Molecular Systems" Computer Phys. Comm. 63, 331-344 (1991).

 D. Srivastava and D. A. Micha, "Photodynamics of Extended Molecular Systems I. A Theoretical Approach for Strongly Coupled Primary and Secondary Regions", J. Chem. Phys. 94, 4900-4912 (1991).

 D. Srivastava and D. A. Micha, "Photodynamics of Extended Molecular Systems II. Application to the Photodissociation of CH3I from Vibrationally Excited Initial States", J. Chem. Phys. 95, 380-390 (1991).

 Q. Feng, D. A. Micha and K. Runge, "Time-Dependent Molecular Orbital Approach to Electron Transfer in Ion-Solid Surface Collisions", Intern. J. Quantum Chem. 50, 545-558 (1991).

 J. Echave, F. M. Fernandez, M. Camparo, and D. A. Micha "Construction of Effective Hamiltonians for Time-Dependent Phenomena from Variational Principles" , J. Chem. Phys. 95, 3607-13 (1991).

 D. A. Micha "A Coupled-Channels Approach to Molecular Photodissociation Using Decay Boundary Conditions", J. Phys. Chem. 95, 8082-86(1991).

 E. F. Vilallonga and D. A. Micha "The Calculation of Time-Correlation Functions for Molecular Collisions", Physics Reports 212, 329-390 (1992).

 J. M. Cohen and D. A. Micha "Electronically Diabatic Atom-Atom Collisions: A Selfconsistent Eikonal Approximation", J. Chem. Phys. 97, 1038-52 (1992).

 R. L. Asher, D. A. Micha and P. J. Brucat " Equilibrium Properties of Transition Metal Ion-Ar Cluster Ions Via Simulated Annealing", J. Chem. Phys. 96, 7683-95 (1992).

 D. A. Micha and K. Runge "Electronic Energy and Charge Transfer in Slow Atomic Collisions: A Time-Dependent Molecular Orbital Approach", in "Time-Dependent Quantum Molecular Dynamics", NATO ASI Series B: Physics vol. 299, eds. J. Broekhove and L. Lathouwers (Plenum Press, New York, 1992), pp. 247-266.

 F. M. Fernandez and D. A. Micha "Time-Evolution of Molecular States in Electronically Diabatic Phenomena", J. Chem. Phys. 97, 8173-80 (1992).

 J. M. Cohen and D. A. Micha "Angular Distributions in Electronically Adiabatic Hyperthermal Collisions: An Eikonal Approach", J. Chem. Phys. 98, 2023-30 (1993).

 D. A. Micha and E. F. Vilallonga "The Collisional Time-Correlation Function Approach to Molecular Energy Transfer", Adv. Chem. Phys. 84, 1-72 (1993).

 S. Miret-Artes and D. A. Micha "Multiphoton Dissociation for Coherent and Incoherent Fields", Phys. Rev. A 48, R4059-61 (1993).

 D. A. Micha and E. Q. Feng "The Calculation of Electron Transfer Probabilities in Slow Ion-Metal Surface Collisions", Special Issue on Gas-Surface Dynamics, Computer Phys. Comm. 90, 242-258 (1994).

 H. F. M. da Costa and D. A. Micha "Atomic Orbital Basis Sets for Molecular Interactions" J. Comput. Chem. 15, 633-61 (1994).

 D. A. Micha "Temporal Rearrangement of Electronic Densities in Slow Atomic Collisions", Intern. J. Quantum Chem. 51, 499-518 (1994).

 D. A. Micha and K. Runge "A Time-dependent Many Electron Approach to Slow Ion-Atom Collisions: The Coupling of Electronic and Nuclear Motions", Phys. Rev. A 50, 322-336 (1994).

 H. F. M. da Costa and D. A. Micha "Self-consistent Coupling of Atomic Orbitals to a Moving Charge", Intern. J. Quantum Chem. QC Symp. 28, 49-54 (1994).

 Y. H. Kim and D. A. Micha "Rotational State Distribution of NO After Collisions with Fast Hydrogen Atoms" Bull. Korean Chem. Soc. 16, 436-38 (1995)

 D. A. Micha and K. Runge "Time-evolution of Orbital Polarization in Slow Ion-Atom Collisions", Chem. Phys. Lett. 238, 132-36 (1995)

 K. Runge and D. A. Micha "Time-dependent Approach to Slow Ion-Atom Collisions for Systems with One Active Electron", Phys. Rev. A 53, 1388 (1995).

 S. Miret-Artes and D. A. Micha "Multiphoton Fragmentation of H2+ and D2+ with Coherent and Incoherent Light", Phys. Rev. A 52, 2984-93 (1995).

 D. A. Micha "The Correspondence Principle", invited article for the MacMillan Encyclopedia of Physics, accepted (1995).

 D. Beksic and D. A. Micha "Electronically Diabatic Quantum Dynamics of Molecular Desorption", J. Chem. Phys. 103, 3795-3808 (1995).

 D. A. Micha "Kinematics", invited article for the MacMillan Encyclopedia of Physics, accepted (1996).

 D. A. Micha "Time-Evolution of Multiconfiguration Density Functions Driven by Nuclear Motions", Intern. J. Quantum Chem. 60, 109-118 (1996).

 D. A. Micha, K. Runge, and H. F. M. Dacosta "Transient Light Emission in Slow Ion-Atom Collisions", Chem. Phys. Letters 256, 321-26 (1996).

 H. F. M. DaCosta, D. A. Micha and K. Runge, "Intensity and Polarization of Light Emitted in Slow Ion-Atom Collisions", Intern. J. Quantum Chem. 60, 1469-77 (1996).

 D. A. Micha and Z-G. Yi "Quantum Dynamics of Molecular Photodesorption from Metal Surfaces" (Special Issue on the "Quantum Theory of Chemical Reactions"), Faraday Transactions 93, 969-976 (1997).

 Z-G. Yi, D. Beksic, and D. A. Micha, "Time-evolution of CO Vibrational Populations During Photodesorption by Light Pulses", Intern. J. Quantum Chem. 64, 71-83 (1997).

 H.F. M. DaCosta, D. A. Micha and K. Runge "The Spectra of Light Emitted During Slow Ion-Atom Collisions", Phys. Rev. A56, R3334-37 (1997).

 H.F. M. DaCosta, D. A. Micha and K. Runge "Time- and Frequency-Domain Properties of Light Emitted in Slow Ion-Atom Collisions", J. Chem. Phys. 107, 9018-27 (1997).

 D. A. Micha and Z-G. Yi "Optical Control of Yields of CO Photodesorbed from Cu(001) by Chirped Light Pulses: Density Matrix Theory and Calculations", Chem. Phys. Lett. 298, 250-256 (1998).

 David A. Micha, Review of "Exploring Aspects of Computational Chemistry" vol. 1 Concepts; vol. 2 Exercises, by Jean-Marie Andre et al., Intern. J. Quantum Chem. 73, 387-388 (1999)

 K. Runge and D. A. Micha "Electronic Energy and Charge Transfer in Ion-Atom Collisions from a First Principles Dynamics: He+ + D and H+ + Li", Chem. Phys. Lett. 303, 15-21 (1999)

 Z-G. Yi, D. A. Micha, and J. Sund "Density Matrix Theory and Calculations of Nonlinear Yields of CO Photodesorbed from Cu(001) by Light Pulses", J. Chem. Phys. 110, 10562-575 (1999).

 D. A. Micha "Density Matrix Treatment of Electronic Rearrangement", Adv. Quantum Chem. 35, 317-337 (1999).

 A. Salam and D. A. Micha "Nonlinear Optical Response of Metal Surfaces with Adsorbed Molecules", Intern. J. Quantum Chem. 75, 429-439 (1999).

 B. Thorndyke, D. A. Micha, and K. Runge "Acceleration Effects in Slow Ion-Atom Collisions from a First Principles Dynamics", Intern. J. Quantum Chem. 75, 361-366 (1999).

 D. A. Micha "Time-Dependent Many-Electron Treatment of Electronic Energy and Charge Transfer in Atomic Collisions", invited Feature Article, J. Phys. Chemistry 103, 7562-7574 (1999).

 D. A. Micha and Z-G. Yi, "Molecular Photoexcitation in a Medium: A Density Operator Approach", Intern. J. Quantum Chem. 77, 367-375 (2000).

 K. Runge and D. A. Micha "A Time-dependent Many Electron Approach to Slow Ion-Atom Collisions for Systems with Several Active Electrons", Phys. Rev. A 62, 022703.1-9 (2000).

D. A. Micha  "Density Matrix Theory and Computational Aspects of Quantum Dynamics in an Active Medium", Intern. J. Quantum Chem. 80, 394-405(2000).

S. Miret-Artes, D. A. Micha, and D. Beksic, "Spectral Line Shapes in Dissipative Systems: Molecules Adsorbed on Metal Surfaces", J. Chem. Phys. 114, 4690-95 (2001).

D. A. Micha and A. Santana, "Adsorbate Vibrational Effects on the  Photodesorption of CO from Cu(001)", J. Phys. Chem. A  105, 2468-73 (2001).

D. A. Micha and C. D. Stodden, "An Eikonal Treatment of Electronically Diabatic Photodissociation: Branching Rations of CH_3I", J. Phys. Chem. A 105, 2890-96 (2001).

D. A. Micha, A. Santana, and A. Salam, "Nonlinear optical response and yield in the femtosecond photodesorption of CO from the Cu(001) surface: a density matrix treatment", J. Chem. Phys. 116, 5173 (2002)

A. Reyes, D. A. Micha, and K. Runge "First Principles Dynamics of Li+He Collisional Excitation Using Atomic Core Potentials", Chem. Phys. Letters 363 (2002)  441-46

D. A. Micha and B. Thorndyke "Dissipative Dynamics in Many-Atom Systems: A Density Matrix Treatment", Intern. J. Quantum Chem. 90 , 759-771 (2002)

D. A. Micha "From Few-atom to Many-atom Quantum Dynamics", Adv. Quantum Chem. 41, 139-159 (2002)

A. Santana and D. A. Micha "Optical Control of Photodesorption with Chirped Femtosecond Pulses: Nonlinear Response Treatment for CO/Cu(001)", Chem. Phys. Lett. 369 (2003) 459-465

D. A. Micha and A. Santana, "Dissipative quantum dynamics with many coupled molecular states: Photodesorption from metal surfaces", J. Phys. Chem. A 107, 7311-7317 (2003)

A. Reyes, and D. A. Micha "Dynamics of electronic excitation in collisions of alkali atoms with noble-gas atoms using atomic core potentials", J. Chem. Phys. 119, 12308-12315 (2003)

A. Reyes, and D. A. Micha "Dynamics of spin-orbit recoupling in collisions of alkali atoms with noble-gas atoms using atomic core potentials", J. Chem. Phys. 119, 12316-12322 (2003)

D. A. Micha and B. Thorndyke, “The quantum-classical density operator for electronically excited molecular systems”, Adv. Quantum Chem. 47, 292-312 (2004).

J.. L. Vega, R. Guantes, S. Miret-Artes, and D. A. Micha “Collisional line shapes for low frequency vibrations of an atom adsorbed on a metal surface”, J. Chem. Phys. 121, 8580-88 (2004)

 B. Thorndyke and D. A. Micha, "Photodissociation dynamics from quantum-classical density matrix calculations", Chem. Phys. Lett. 403, 280-286 (2005).

 A. S. Leathers and D. A. Micha "Numerical calculation of the density matrix for non-Markovian dissipative molecular dynamics", Chem. Phys. Lett. 415, 46-50 (2005).

 A. Leathers and D. A. Micha "Density matrix treatment of the non-Markovian dissipative dynamics of adsorbates on metal surfaces", J. Phys. Chem. A 110, 749-755 (2006).

 A. Sudhyadhom and D. A. Micha, "Bonding and excitation in CO/Cu(001) from a cluster model and density functional treatments", J. Chem. Phys. 124, 101102 (2006)

D. A. Micha, "Density matrix calculations of gaseous and adsorbate dynamics in electronically excited molecular systems", Intern. J. Quantum Chem. 106, 3371-82 (2006)

A. B. Pacheco, A. Reyes, and D. A. Micha, "Light absorption during alkali atom-noble gas atom interactions at thermal energies: A quantum dynamics treatment", J. Chem. Phys. 125, 154313-1 (2006)

A. B. Pacheco, A. Reyes, and D. A. Micha, "First principles dynamics treatment of light emission in alkali atom-noble gas atom collisions around 10 keV", Phys Rev A 74, 062714 (2006)

D. A. Micha, A. Leathers, and B. Thorndyke, "Density matrix treatment of  electronically excited molecular systems: Applications to gaseous and adsorbate dynamics", pp.165-194, in Quantum Dynamics of Complex Molecular Systems,  eds. D. A. Micha and I. Burghardt (Springer-Verlag, Heidelberg 2007)

 

A. B. Pacheco, B. Thorndyke, A. Reyes, and D. A. Micha, “Quantum dynamics of an excited alkali atom in a noble gas cluster: Lithium attached to a helium cluster”, J. Chem. Phys. 127, 244504 (2007)

 

D. S. Kilin and D. A. Micha, "Atomic modeling of surface photovoltage:  Application to Si(111):H", Chem. Phys. Lett. 461, 266-270 (2008)

D. A. Micha and A. S. Leathers, "Reduced density matrix equations for  combined instantaneous and delayed dissipation in many-atom systems, and their
numerical treatment", Proceedings of the Paris 2007 Workshop {"Energy Transfer Dynamics in Biomolecular Systems} , co-editors E. Bittner, I.
Burghardt, V. May, and D. A. Micha, to appear  (Springer-Verlag, Heidelberg, 2009)

D. S. Kilin and D. A. Micha, "Surface photovoltage at nanostructures on Si  surfaces : Ab initio results", J. Phys. Chem. C 113,  3530-3542 (2009)

 

D. A. Micha and A. S. Leathers, "Reduced density matrix equations for combined instantaneous and  delayed dissipation in many-atom systems, and their numerical treatment", Proceedings of the Paris 2007 Workshop "Energy Transfer Dynamics in Biomolecular Systems” , co-editors I. Burghardt, V. May, D. A. Micha, and E. R. Bittner, pp. 363-382  (Springer-Verlag, Heidelberg, 2009)

 

D. A. Micha, "Chemical reactions in the gas phase and in condensed matter: From wavefunctions to density operators", Intern. J. Quantum Chem. 109, 2937-2942 (2009)

 

A. S. Leathers, D. A. Micha, and D. S. Kilin, "Density matrix treatment of combined instantaneous and delayed dissipations for an excited adsorbate on a solid surface", J. Chem. Phys. 131, 144106 (2009)

 

J. J. Ramirez, D. S. Kilin, and D. A. Micha, "Optical properties of the Si(111):H surface with adsorbed Ag clusters", Intern. J. Quantum Chem. 109, 3694-3704 (2009)

 

C. J. Obara, D. S. Kilin, and D. A. Micha, "Electronic confinement effects and optical properties of multilayer slabs of silicon: Numerical model studies ", SPIE Proceedings vol. 7396, (2009), 73960 O-1.

 

A. S. Leathers, D. A. Micha, and D. S. Kilin, "Direct and indirect electron transfer at a semiconductor surface with an adsorbate: Theory and application to Ag3Si(111):H", J. Chem. Phys. 132 114702-1(2010)

 

D. S. Kilin and D. A. Micha, "Relaxation of photoexcited electrons at a nanostructured Si(111) surface", J. Phys. Chem. Lett. 1, 1073-77 (2010)

 

 D Arlund, D. A. Micha, and D. S. Kilin, "Computational studies of the optical properties of

    silicon compounds bonding to silver atoms and with group III and V substituents",  Intern. J. Quantum Chem. 110, 3086–3094 (2010)

 

 T. W. LaJoie, J. J. Ramirez, D. S. Kilin, and D. A. Micha "Optical properties of amorphous and crystalline Si surfaces functionalized with Ag adsorbates", Intern. J. Quantum Chem. 110,  3005–3014 (2010)

 

 D. A. Micha, "Time-dependent methods of quantum dynamics: From few atoms to condensed matter", Molecular Phys. 108, 2877-2890(2010)

 

 K. Runge and D. A. Micha, "Time-dependent many-electron phenomena in quantum molecular dynamics", Molecular Phys. 108, 3213-3222 (2010)

 

 A. Salam and D. A. Micha, "Photoinduced quantum dynamics in molecules and at adsorbates", Molecular Phys. 108, 3223-3234(2010)

 

 D. S. Kilin and D. A. Micha, "Modeling the photovoltage of doped Si surfaces", J. Phys. Chem. C 115, 770-775 (2011)

 

 D. Bousquet, K. H. Hugues, D. A. Micha, and I. Burghardt, "Extended hydrodynamic approach to quantum-classical nonequilibrium evolution.I. Theory", J. Chem. Phys. 134, 064116 (2011)

 

 M. G. Mavros, D. A. Micha and D. S. Kilin, "Optical properties of doped Si quantum dots with crystalline and amorphous structures", J. Phys. Chem. C  115, 19529-19537 (2011)

 

J. J. Ramirez, D. S. Kilin, and D. A. Micha, "Electronic structure and optical absorbance of doped amorphous silicon slabs", Intern. J. Quantum Chem. 112, 300-313 (2012)

 

D. A. Micha, “Density matrix treatment of non-adiabatic photoinduced electron transfer at a semiconductor surface”, J. Chem. Phys. 137, 22A521 (2012)

 

H. Freitag, M. G. Mavros, and D. A. Micha, “Optical absorbance of doped Si quantum dots calculated by time-dependent density functional theory with partial electronic self-interaction corrections ”,  J. Chem. Phys. 137, 144301 (2012)

 

David Stewart, Michael Mavros, and  David A. Micha, "Light Absorption by Crystalline and Amorphous Quantum Dots with Silver Adsorbates and Dopants", J. Phys. Chem. C 116 , 23107-23112 (2012)

 

Tijo Vazhappilly, Dmitri S. Kilin, and David A. Micha, "Photoabsorbance and Photovoltage of Crystalline and Amorphous Silicon Slabs with Silver Adsorbates", J. Phys. Chem. C 116, 25525-25536 (2012)

 

Tijo Vazhappilly, and David A. Micha, "Atomic Modeling of Structural and Optical Properties of Amorphous Silicon", Chem. Phys. Lett. 570, 95-99 (2013)

 

Robert Hembree II and  David A. Micha, "Photoinduced Electron Transfer at a Si(111) Nanostructured Surface: Effect of Varying Light Wavelength, Temperature, and Structural Parameters", J. Chem. Phys. 138, 184708 (2013)

 

Tijo Vazhappilly, and David A. Micha, "Computational modeling of the dielectric function of a silicon slab with varying  thickness",  J. Phys. Chem. C 118, 4429-36 (2014)

 

Nicolas Vinson, Harvy Freitag, and David A. Micha, "Structural and Orientation Effects on Electronic Energy Transfer Between Silicon Quantum Dots with Dopants and with Silver Adsorbates", J. Chem. Phys. 140, 244709 (2014)

 

Tijo Vazhappilly, Dmitri S. Kilin, and David A. Micha, "Modeling the Thickness Dependence of the Surface Photovoltage for Silicon Slabs", J. Phys. Condensed Matter 27, 134204 (2015)

 

Yulun Han, David A. Micha, and Dmitri S. Kilin, "Ab initio study of the photocurrent at the Au/Si metal semiconductor nano-interface", Molec. Phys. 113, 327-335 (2015)

 

David A. Micha, "Density Matrix Treatment of Optical Properties in Photovoltaic Materials: Photoconductivity at a Semiconductor Surface", Chapter for "Photoinduced Processes at Surfaces and in Nanomaterials" , D. Kilin et al. editors, America Chemical Society Symposium Series, vol. 1196, Chapter 7, pp. 151-167 (2015)

 

David A. Micha "Generalized Response Theory for a Photoexcited Many-Atom System", Advan. Quantum Chem. vol. 71, Chapter 8, pp. 195-220 (Elsevier, 2015), editors J. R. Sabin and R. Cabrera-Trujillo, (Elsevier, 2015).

 

Tijo Vazhappilly, Robert H. Hembree, and  David A. Micha, "Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters, ", J. Chem. Phys. 144, 024107-1(2016)

 

David A. Micha, "Quantum partitioning methods for few-atom and many-atom dynamics", Advan. Quantum Chem. vol. 74, Chapter 6, pp. 107-128, editors J. R. Sabin and E. J. Brandas (Elsevier, 2017)

 

Robert Hembree II, Tijo Vazhappilly, and  David A. Micha, "Quantum confinement effects for electronic photomobilities at nanostructured semiconductor surfaces: Si(111) without and with adsorbed Ag clusters" , J. Chem. Phys., submitted (2017)

 


Edited books and books in preparation

Proceedings of the International Symposium in Honor of John H. Van Vleck, Intern. J. Quantum Chem. Symp. 5 (J. Wiley, New York, 1971), Assistant Editor.

 Proceedings of the International Symposium in Honor of Sir David R. Bates, Intern. J. Quantum Chem. Symp. 17 (J. Wiley, New York, 1983), Special Editor.

 "Few-Body Systems and Multiparticle Dynamics" Proceedings, APS Conference, Crystal City, VA, 1987(American Institute of Physics, New York, 1987), Editor.

 "Long-Range Casimir Forces: Theory and Recent Experiments in Atomic Systems" Co-Editors F. S. Levin and D. A. Micha (Plenum Publ. Co. , New York, 1993).

 "Coulomb Forces in Atomic and Nuclear Three-Particle Collision Phenomena" co-editors F. S. Levin and D. A. Micha (Plenum Publ. Co. , New York, 1996).

“Quantum Dynamics of Complex Molecular Systems”, co-editors D. A. Micha and I. Burghardt (Springer-Verlag, Heidelberg  2007)

Digital version in Micha-Burghardt 2007 e-book

 

“Energy Transfer Dynamics in Biomaterial Systems”, co-editors I Burghardt, V. May, D. A. Micha, and E. Bittner (Springer-Verlag, Heidelberg  2009)

 

"Molecular Interactions" , D. A. Micha in preparation (Wiley, NJ, USA, 2017)