Group publications

Publications submitted and published after July 1st, 2006.

(24) On the construction of model Hamiltonians for adiabatic quantum computing and its application to finding low energy conformations of lattice protein models Alejandro Perdomo, Colin Truncik, Ivan Tubert-Brohman, Geordie Rose, Alán Aspuru-Guzik Submitted. Preprint available: arxiv:0801.3625

(23) Quantum algorithms for the simulation of chemical dynamics Ivan Kassal, Stephen P. Jordan, Peter J. Love, Masoud Mohseni, Alán Aspuru-Guzik Submitted. Preprint available: arxiv:0801.2986

(22) Examination of pigments on Thai manuscripts: the first identification of copper citrate Katherine Eremin, Jens Stenger, Jo Fan Huang, Alan Aspuru-Guzik, Theodore Betley, Leslie Vogt, Ivan Kassal, Scott Speakman and Narayan Khandekar Submitted to Journal of Raman Spectroscopy. December, 2007.

(21) Identification of pigments on a Thai manuscript: A new green Katherine Eremin, Jens Stenger, Jo Fan Huang, Alan Aspuru-Guzik, Theodore Betley, Leslie Vogt, Ivan Kassal, Scott Speakman and Narayan Khandekar Submitted to MRS Symposium Proceedings. December, 2007.

(20) First-Principles Semiclassical Initial Value Representation Molecular Dynamics Michele Ceotto, Sule Atahan, and Alán Aspuru-Guzik In revision. Preprint available: arxiv:0712.0424

(19) Accelerating Resolution-of-the-Identity Second Order Moller-Plesset Calculations with Graphical Processing Units Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla and Alán Aspuru-Guzik J. Phys. Chem. A. 112 (10), 2049 -2057, (2008). Link

(18) Quantum algorithm for obtaining the spectrum of molecular systems Hefeng Wang, Sabre Kais, Alán Aspuru-Guzik and Marc Hoffmann. Submitted September 2007.

(17) Cuántica por cuántica: química cuántica por computadoras cuánticas Carlos Amador Bedolla and Alán Aspuru-Guzik . Submitted September, 2007.

(16) Direct Estimation of Single- and Two-Qubit Hamiltonians and Relaxation Rates, Masoud Mohseni, Ali T. Rezakhani, and Alán Aspuru-Guzik, Phys. Rev. A 77 , 042320 (2008), also available at arXiv:0708.0436 .

(15) Air ­stable, high hole mobility [4,5]thieno[2,3­d]thiophene derivatives Joshua Schrier, Sule Atahan, and Alán Aspuru-Guzik . Submitted June 2007. In revision.

(14) Reagents for electrophilic amination: a quantum Monte-Carlo study
Carlos Amador-Bedolla, Romelia Salomón-Ferrer, William A. Lester Jr. José Alfredo Vázquez-Martínez and Alán Aspuru-Guzik Journal of Chemical Physics. 126, 204308 (2007) Link

(13) Las computadoras cuánticas y la química cuántica Alán Aspuru-Guzik and Carlos Amador-Bedolla Anuario Latinoamericano de Educación Química. XXII, pp. 242-251 (2007)

(12) Fast evaluation of the local energy in quantum Monte Carlo Brian Austin, Alán Aspuru-Guzik, and William A. Lester, Jr. in "Recent Advances in Quantum Monte Carlo, (S. M. Rothstein and J. B. Anderson, Eds). Oxford University Press, February 2007.

(11) Simulated Quantum Computation of Molecular Energies A. Aspuru-Guzik, A. D. Dutoi, P. J. Love and M. Head-Gordon. Science 309 p. 1704, (2005) link

(10) Quantum Monte Carlo: Theory and Application to Molecular Systems Advances in Quantum Chemistry. A. Aspuru-Guzik and W. A. Lester, Jr. 49 p. 209, (2005) link

(9) Zori 1.0 : A parallel quantum Monte Carlo electronic structure package A. Aspuru-Guzik, R. Salomón-Ferrer, B. Austin, R. Perusquía-Flores, M. A. Griffin, R. A. Oliva, D. Skinner, D. Domin, and W. A. Lester, Jr. Journal of Computational Chemistry.26 p. 856, (2005) link

(8) A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo A. Aspuru-Guzik, R. Salomón-Ferrer, B. Austin and W. A. Lester, Jr. Journal of Computational Chemistry 26 p. 708, (2005.) link

(7) Quantum Monte Carlo: Theory and Application to Molecular Systems. A. Aspuru-Guzik and W. A. Lester, Jr. Proceedings of the International Conference on Computational and Mathematical Methods in Science and Engineering, CMMSE- (2004)

(6) Quantum Monte Carlo: Theory and Applications to Atomic, Molecular and Nano Systems . A. Aspuru-Guzik, A. C. Kollias, R. Salomón-Ferrer and W. A. Lester, Jr. Handbook of Theoretical and Computational Nanotechnolgy. Michael Rieth and Wolfram Schommers, Eds. (2005)

(5) Quantum Monte Carlo study of electronic excitations of free-base Porphyrin A. Aspuru-Guzik, O. El Akramine and W. A. Lester, Jr. Journal of Chemical Physics. 120 p. 3049, (2004)

(4) Fermion Monte Carlo study of the Beryllium atom. A. Aspuru-Guzik, M. H. Kalos and W. A. Lester, Jr. Proceedings of The Monte Carlo Method in the Physical Sciences: Celebrating the 50th anniversary
of the Metropolis algorithm. Los Alamos, NM, June 2003. AIP Conference Proceedings 690 371, (2003)

(3) Quantum Monte Carlo methods for the solution of the Schroedinger equation for molecular systems A. Aspuru-Guzik and W. A. Lester, Jr.
Handbook of Numerical Analysis. Handbook of Numerical Analysis, Vol. X. Special Volume: Computational Chemistry. C. Le Bris, Ed. Elsevier, (2003) .link

(2) Soft effective core potentials for quantum Monte Carlo. I. V. Ovcharenko, A. Aspuru-Guzik and W. A. Lester, Jr. Journal of Chemical Physics,114p. 7790. (2001)

(1) El sueño de la Química (The Dream of Chemistry) A. Aspuru-Guzik. Educación Química 6, 240. (1995)