Books

Recent Lester Group Publications


R. Olivares-Amaya, R. Salomón-Ferrer, W. A. Lester Jr., and C. Amador-Bedolla, "Creation of a GUI for Zori, a Quantum Monte Carlo program, using Rappture," Computing in Science and Engineering, submitted.

D. Domin, B. Braida, and W. A. Lester, Jr., “The Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation of Acetylene,” J. Phys. Chem., accepted for publication.

R. Whitesides, D. Domin, R. Salomon-Ferrer, W.A. Lester, Jr., and M. Frenklach, “Embedded-Ring Migration on Graphene Zigzag Edge,” Proc. Int. Symp. Combustion, accepted for publication.

R. Whitesides, D. Domin, R. Salomon-Ferrer, W.A. Lester, Jr., and M. Frenklach, “Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction,” J. Phys. Chem., A, 112, 2125 (2008).

M. T, Nguyen, M. H. Matus, W. A. Lester, Jr., and D. A. Dixon, “Heats of Formation of Triplet Ethylene and Ethylidene,” J. Phys. Chem., A, 112, 2082 (2008).

D. Domin, W. A. Lester, Jr., R. Whitesides, and M. Frenklach, “Isomer Energy Differences for the C4H3 and C4H5 Isomers Using Diffusion Monte Carlo,” J. Phys. Chem. A, 112, 2065 (2008).

A. Aspuru-Guzik, B. Austin, D. Domin, P. T. A. Galek, N. Handy, R. Prasad, R. Salomon-Ferrer, N. Umezawa, and W. A. Lester, Jr., “Recent Developments in Quantum Monte Carlo: Methods and Applications,” in Computation in Modern Science and Engineering, 2, Part A, T. E. Simos and G. Maroulis, eds., AIP Conference Proceedings, 963 (2007), p. 210.

C. Amador-Bedolla, R. Salomon-Ferrer, J. A. Vazqez-Martinez, and W. A. Lester, ,Jr., “Reagents for Electrophilic Amination: A Quantum Monte Carlo Study,” J. Chem. Phys. 126, 204308 (2007).

R. Prasad, N. Umezawa, D. Domin, R. Salomon-Ferrer, and W. A. Lester, Jr., “Quantum Monte Carlo Study of First-Row Atoms using Transcorrelated Variational Monte Carlo Trial Functions,” J. Chem. Phys. 126, 164109 (2007).

B. Austin, A. Aspuru-Guzik, R. Salomon-Ferrer, and W. A. Lester, Jr., “Linear –Scaling Evaluation of the Local Energy in Quantum Monte Carlo,” in Proceedings of the Pacifichem Symposium on Advances in Quantum Monte Carlo, J. B. Anderson and S. M. Rothstein, eds., ACS Symposium Series 953, 55 (2007).

R. Whitesides, A. C. Kollias, D. Domin, W. A. Lester, Jr., and M. Frenklach, “Graphene Layer Growth: Collision of Migrating Five-Member Rings,” Proc. Combust. Inst. 31, 539 (2007).

P. T. A. Galek, N. C. Handy, and W. A. Lester, Jr. “Quantum Monte Carlo Studies on Small Molecules,” Mol. Phys. 104, 3069 (2006).

B. Austin, A. Aspuru-Guzik, R. Salomon-Ferrer, and W. A. Lester, Jr., Linear –Scaling Evaluation of the Local Energy in Quantum Monte Carlo, to appear in Proceedings of the Pacifichem Symposium on Advances in Quantum Monte Carlo, Oxford University Press.

W. A. Lester, Jr. and R. Salomon-Ferrer, Some Developments in Quantum Monte Carlo for Electronic Structure: Methods and Application to a Bio System, THEOCHEM 771, 51 (2006).

R. Whitesides, A. C. Kollias, D. Domin, W. A. Lester, Jr., and M. Frenklach, Graphene Layer Growth: Collision of Migrating Five-Member Rings, submitted to the 31st International Symposium on Combustion, University of Heidelberg, Germany, August 6-11, 2006.

R. Whitesides, A.C. Kollias, D. Domin, W.A. Lester, Jr., and M. Frenklach, Graphene Layer Growth: Collision of Migrating 5-Member Rings, Fall Meeting of the Western States Section of the Combustion Institute, Stanford, CA, October 17-18, 2005, paper 05F-62.

A. Aspuru-Guzik and W. A. Lester, Jr., Quantum Monte Carlo: Theory and Application to Molecular Systems, Adv. Quant. Chem. 49, 209 (2005).

A. C. Kollias, D. Domin, G. Hill, M. Frenklach, and W. A. Lester, Jr., Quantum Monte Carlo Study of Small Hydrocarbon Atomization Energies, Mol. Phys. 104, 467 (2006). Article written in honor of Nicholas Handy.

W. A. Lester, Jr., FOREWORD to Beyond Small Numbers: Voices of African American PhD Chemists by Willie Pearson, Jr., Volume 4 of the series, Diversity in Higher Education, Elsevier, 2005, p. xvii.

A. C. Kollias, D. Domin, G. Hill, M. Frenklach, D. M. Golden, and W. A. Lester, Jr., Quantum Monte Carlo Study of Heats of Formation and Bond Dissociation Energies of Small Hydrocarbons, Int. J. Chem. Kinetics 37, 583 (2005).

A. Aspuru-Guzik, A. C. Kollias, R. Salomon-Ferrer, and W. A. Lester, Jr. Quantum Monte Carlo: Theory and Applications to Atomic, Molecular and Nano Systems, in the Handbook of Theoretical and Computational Nanotechnology, eds. M. Rieth and W. Schommers, American Scientific Publishers (2005).

A. Aspuru-Guzik, R. Salomon-Ferrer, B. Austin, R. Perusquia-Flores, M. A. Griffin, R. A. Oliva, D. Skinner, D. Domin, and W. A. Lester, Jr., Zori 1.0: A Parallel Quantum Monte Carlo Electronic Package, J. Comput. Chem. 26, 856 (2005).

A. Aspuru-Guzik, R. Salomon-Ferrer, B. Austin, and W. A. Lester, Jr., A Sparse Algorithm for the Evaluation of the Local Energy in Quantum Monte Carlo, J. Comput. Chem. 26, 708 (2005).

W. A. Lester, Jr., Commentary on Quantum Monte Carlo Studies on Be and LiH, in Molecular Quantum Mechanics, Selected papers of N. C. Handy, D. C. Clary, S. M. Colwell, and H. F. Schaefer III, eds, 2004, p. 145.

A. Aspuru-Guzik and W. A. Lester, Jr., Studying Biological Molecules with Quantum Monte Carlo: Improved scaling, Abstract, 228th ACS National Meeting, Phildelphia, PA., August 2004

A. Aspuru-Guzik and W. A. Lester, Jr., Quantum Monte Carlo: Theory and Application to Molecular Systems, Proceedings of the International Conference on Computational and Mathematical Methods in Science and Engineering, CMMSE-2004, Uppsala, June 4-8, 2004, p. 100.

A. C. Kollias, O. Couronne, and W. A. Lester, Jr., Quantum Monte Carlo Study of the Reaction: Cl + CH3OH -> CH2OH + HCl, J. Chem. Phys. 121, 1357 (2004).

Hill G, Forde G, Hill N, Lester WA, Sokalski WA, Leszczynski J, Interaction energries in stacked DNA bases? How important are electrostatics?, CHEMICAL PHYSICS LETTERS 381 (5-6): 729-732 NOV 21 2003

A. Aspuru-Guzik, O. El Akramine, J. C. Grossman, and W. A. Lester, Jr., Quantum Monte Carlo for Electronic Excitations of Free-Base Porphyrin, J. Chem. Phys. 120, 3049 (2004).

Xiao CY, Blundell J, Hagelberg F, Lester WA, Silicon clusters doped with an yttrium metal atom impurity, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 96 (4): 416-425 FEB 5 2004

A. Aspuru-Guzik, M. H. Kalos, and W. A. Lester, Jr., Fermion Monte Carlo Study of the Beryllium Atom, The Monte Carlo Method in the Physical Sciences, J. E. Gubernatis, Ed., American Institute of Physics, 2003, p. 371.

C.A. Schuetz , M. Frenklach, A.C. Kollias,W.A. Lester, Jr., Geometry optimization in quantum Monte Carlo with solution mapping: Application to formaldehyde, JOURNAL OF CHEMICAL PHYSICS 119 (18): 9386-9392 NOV 8 2003

A. Aspuru-Guzik, W. A. Lester, Jr., Quantum Monte Carlo for the Solution of the Schroedinger Equation for Molecular Systems, in Special Volume Computational Chemistry, C. Le Bris, ed., Handbook of Numerical Analysis, P. G. Ciarlet, ed., Elsevier, 2003, p. 485.

A. C. Kollias, W.A. Lester, Jr., Quantum Monte Carlo and electron localization function study of the electronic structure of CO2+, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 634: 1-9 SEP 5 2003

A. C. Kollias, W. A. Lester, Jr., Zero variance principle for atoms and molecules, ABSTR PAP AM CHEM S 226: 254-PHYS Part 2 SEP 2003

A. Aspuru-Guzik, W. A. Lester, Jr., M. H. Kalos, Fermion Monte Carlo calculations of atomic and molecular systems, ABSTR PAP AM CHEM S 226: 230-PHYS Part 2 SEP 2003

A.C. Kollias, A. Aspuru-Guzik, W. A. Lester, Jr. , Application of quantum Monte Carlo to molecular systems, ABSTR PAP AM CHEM S 226: 192-PHYS Part 2 SEP 2003

O. El Akramine, A. C. Kollias, W. A. Lester, Jr.,Quantum Monte Carlo study of singlet-triplet transition in ethylene, JOURNAL OF CHEMICAL PHYSICS 119 (3): 1483-1488 JUL 15 2003

J.A.W. Harkless, J.H. Rodriguez, L. Mitas, W. A. Lester, Jr., A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion, JOURNAL OF CHEMICAL PHYSICS 118 (11): 4987-4992 MAR 15 2003

F. Hagelberg, C. Xiao, W. A. Lester, Jr., Cagelike Si-12 clusters with endohedral Cu, Mo, and W metal atom impurities, PHYSICAL REVIEW B 67 (3):035426 JAN 15 2003

O. El Akramine, W. A. Lester , Jr., X. Krokidis, C. A. Taft, T. C. Guimaraes, A.C. Pavao, Zhu R, Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110), MOLECULAR PHYSICS 101 (1-2): 277-285 2003

Xiao CY, Abraham A, Quinn R, Hagelberg F, Lester WA, Comparative study on the interaction of scandium and copper atoms with small silicon clusters, JOURNAL OF PHYSICAL CHEMISTRY A 106 (46): 11380-11393 NOV 21 2002

Xiao CY, Hagelberg F, Lester WA, Geometric, energetic, and bonding properties of neutral and charged copper-doped silicon clusters, PHYSICAL REVIEW B 66 (7): 075425 AUG 15 2002

Moriarty NW, Lester WA, Frenklach M, On the formation of the first aromatic ring, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 224: 147-FUEL Part 1 AUG 18 2002

El Akramine O, Lester WA, Krokidis X, Taft CA, Pavao AC, Guimaraes TC, Zhu R, Quantum Monte Carlo study of the CO interaction with a model surface for Cr(110), ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 223: 339-PHYS Part 2 APR 7 2002

Krokidis X, Moriarty NW, Lester WA, Frenklach M, A quantum Monte Carlo study of energy differences in C4H3 and C4H5 isomers, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS 33 (12): 808-820 DEC 2001

W. A. Lester, Jr., Research developments and progress during the nineties, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 573: 55-62 OCT 26 2001

W. A. Lester, Jr., Accurate electronic structure of molecular systems: Quantum Monte Carlo, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 222: 146-NUCL Part 2 AUG 2001

A. C. Kollias, W A. Lester , Jr., Electronic structure study of CO2+ by quantum Monte Carlo, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 222: 147-NUCL Part 2 AUG 2001

A. L. Almeida, J. B. L. Martins, E. Longo,N. C. Furtado, C. A. Taft, J. R. Sambrano, W. A. Lester , Jr., Theoretical study of MgO(001) surfaces: Pure, doped with Fe, Ca, and Al, and with and without adsorbed water, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 84 (6): 705-713 SEP 20 2001

C. Xiao, F. Hagelberg, I. Ovcharenko, W. A. Lester , Jr., Geometric structures and stabilities of CuSin clusters (n=8, 10, 12), JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 549: 181-192 Sp. Iss. SI AUG 6 2001

W. A. Leste, Jr., X. Krokidis,N. W. Moriarty,M. Frenklach, Quantum Monte Carlo study of the addition of propargyl and acetylene: Pathways to cyclic hydrocarbons, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 221: 78-PHYS Part 2 APR 1 2001

I. Ovcharenko, W. A. Lester, Jr.,C. Y. Xiao, F. Hagelberg, Fixed node diffusion monte carlo characterization of Cu-doped Si clusters, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 221: 271-PHYS Part 2 APR 1 2001

O. Couronne, W. A. Lester, Jr., Hydrogen abstraction from methanol by halogen atoms,
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 221: 273-PHYS Part 2 APR 1 2001

A. Aspuru-Guzik, O. Couronne, I. Ovcharenko, W. A. Lester , Jr., Limited fixed sample optimization in quantum Monte Carlo: The challenge of optimizing correlated wavefunctions for large chemical systems, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 221: 275-PHYS Part 2 APR 1 2001

A. C. Kollias, W. A. Lester, Jr., Quantum Monte Carlo study of CO2+stability and elf characterization of bonding, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 221: 280-PHYS Part 2 APR 1 2001

I. V. Ovcharenko, W. A. Lester,Jr., C. Xiao, F. Hagelberg, Quantum Monte Carlo characterization of small Cu-doped silicon clusters: CuSi4 and CuSi6, JOURNAL OF CHEMICAL PHYSICS, 114 (20): 9028-9032 MAY 22 2001

I. Ovcharenko, A. Aspuru-Guzik, W. A. Lester, Jr., Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar, JOURNAL OF CHEMICAL PHYSICS 114 (18): 7790-7794 MAY 8 2001

R. N. Barnett, Z. W. Sun, W. A. Lester, Jr., Improved trial wave functions in quantum Monte Carlo: Application to acetylene and its dissociation fragments, JOURNAL OF CHEMICAL PHYSICS 114 (5): 2013-2021 FEB 1 2001

A. C. Pavao, C. A. Taft,T. C. F. Guimaraes, M.B.C. Leao, J.R. Mohallem, W. A. Lester, Jr., Interdisciplinary applications of Pauling's metallic orbital and unsynchronized resonance to problems of modern physical chemistry: Conductivity, magnetism, molecular stability, superconductivity, catalysis, photoconductivity, and chemical reactions, JOURNAL OF PHYSICAL CHEMISTRY A 105 (1): 5-11 JAN 11 2001

W. A.Lester, Jr., COCSP and QMC: Background and recent developments,ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 220: 103-CHED Part 1 AUG 20 2000

N.W. Moriarty, X. Krokidis, W.A. Lester , Jr. , M. Frenklach, Addition reaction of propargyl and acetylene, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 219: 48-PHYS Part 2 MAR 26 2000

J. A. W. Harkless, W. A. Lester, Jr., Quantum Monte Carlo determination of the atomization energy and heat of formation of propargyl radical, JOURNAL OF CHEMICAL PHYSICS 113 (7): 2680-2683 AUG 15 2000

J.C. Grossman, W. A. Lester, S. G. Louie, Quantum Monte Carlo and density functional theory characterization of 2-cyclopentenone and 3-cyclopentenone formation from O(P-3) plus cyclopentadiene, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122 (4): 705-711 FEB 2 2000

J. C. Grossman, W. A. Lester, Jr., S. G. Louie, Quantum Monte Carlo and density functional theory characterization of 2-cyclopentenone and 3-cyclopentenone formation from O(P-3) plus cyclopentadiene, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122 (4): 705-711 FEB 2 2000


Page was last updated on June 14, 2008

complete list of publications