Publications

[53] Dynamics of Recombination via Conical Intersection in a Semiconductor Nanocrystal, W.-T. Peng, B. S. Fales, Y. Shu, and B. G. Levine, Chem. Sci., Advanced Article (2018)

[52] Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors, B. S. Fales, Y. Shu, B. G. Levine, and E. G. Hohenstein, J. Chem. Phys., 147, 094104 (2017)

[51] Understanding Nonradiative Recombination through Defect-Induced Conical Intersections, Y. Shu, B. S. Fales, W.-T. Peng, and B. G. Levine, J. Phys. Chem. Lett., 8, 4091 (2017)

[50] Robust and Efficient Spin Purification for Determinantal Configuration Interaction, B. S. Fales, E. G. Hohenstein, and B. G. Levine, J. Chem. Theory Comput., 13, 4162 (2017)

[49] Mechanisms and time-resolved dynamics for trihydrogen cation (H3+) formation from organic molecules in strong laser fields, N. Ekanayake, M. Nairat, B. Kaderiya, P. Feizollah, B. Jochim, T. Severt, B. Berry, K. R. Pandiri, K. D. Carnes, S. Pathak, D. Rolles, A. Rudenko, I. Ben-Itzhak, C. A. Mancuso, B. S. Fales, J. E. Jackson, B. G. Levine, and M. Dantus, Sci. Rep., 7, 4703 (2017)

[48] Time-Resolved Signatures Across the Intramolecular Response in Substituted Cyanine Dyes, M. Nairat, M. Webb, M. P. Esch, V. V. Lozovoy, B. G. Levine, and M. Dantus, Phys. Chem. Chem. Phys., 19, 14085 (2017)

[47] A Direct-Compatible Formulation of the Coupled Perturbed Complete Active Space Self-Consistent Field Equations on Graphical Processing Units, J. W. Snyder Jr., B. S. Fales, E. G. Hohenstein, B. G. Levine, and T. J. Martínez, J. Chem. Phys., 146, 174113 (2017)

[46] The Best of Both Reps: Diabatized Gaussians on Adiabatic Surfaces, G. A. Meek and B. G. Levine, J. Chem. Phys., 145, 184103 (2016)

[45] First Principles Study of Non-Radiative Recombination in Silicon Nanocrystals: The Role of Surface Silanol, Y. Shu and B. G. Levine, J. Phys. Chem. C, 120, 23246 (2016)

[44] Wave Function Continuity and the Diagonal Born-Oppenheimer Correction at Conical Intersections, G. A. Meek and B. G. Levine, J. Chem. Phys., 144, 184109 (2016)

[43] Special Issue on Excited States in Complex Systems, B. G. Levine and S. A. Varganov, Int. J. Quant. Chem., 116, 737 (2016)

[42] Phosphorescent Nanocluster Light-Emitting Diodes, P. S. Kuttipillai, Y. Zhao, C. J. Traverse, R. J. Staples, B. G. Levine, and R. R. Lunt, Adv. Mater., 28, 320 (2016) Frontispiece

[41] Surface Structure and Silicon Nanocrystal Photoluminescence: The Role of Hypervalent Silyl Groups, Y. Shu, U. R. Kortshagen, B. G. Levine, and R. J. Anthony, J. Phys. Chem. C, 119, 26683 (2015)

[40] Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units, B. S. Fales and B. G. Levine, J. Chem. Theory Comput., 11, 4708 (2015) (ACS Editors’ Choice)

[39] Defect-Induced Conical Intersections Promote Nonradiative Recombination, Y. Shu*, B. S. Fales*, and B. G. Levine, Nano Lett., 15, 6247 (2015)

* These authors contributed equally to this work.

[38] Accurate and efficient evaluation of transition probabilities at unavoided crossings in ab initio multiple spawning, G. A. Meek and B. G. Levine, Chem. Phys., 460, 117 (2015) (Special Issue on the Jahn-Teller effect)

[37] Simulated evolution of fluorophores for light emitting diodes, Y. Shu and B. G. Levine, J. Chem. Phys., 142, 104104 (2015)

[36] Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states, Y. Shu, E. G. Hohenstein, and B. G. Levine, J. Chem. Phys., 142, 024102 (2015)

[35] Nonradiative recombination via conical intersections arising at defects on the oxidized silicon surface.  Y. Shu and B. G. Levine, J. Phys. Chem. C, 119, 1737 (2015)

[34] Polyatomic molecules under intense femtosecond laser irradiation.  A. Konar, Y. Shu, V. V. Lozovoy, J. E. Jackson, B. G. Levine, and M. Dantus, J. Phys. Chem. A, 118, 11433 (2014) (Feature Article) Cover

[33] Evaluation of the time-derivative coupling for accurate electronic state transition probabilities from numerical simulations.  G. A. Meek and B. G. Levine, J. Phys. Chem. Lett., 5, 2351 (2014)

[32] Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.  A. M. Virshup, B. G. Levine, and T. J. Martinez, Theor. Chem. Acc., 133, 1506 (2014)

[31] Near-infrared harvesting transparent luminescent solar concentrators.  Y. Zhao, G. A. Meek, B. G. Levine, and R. R. Lunt, Adv. Optical Mater., 2, 606 (2014)  Cover

[30] Do excited silicon-oxygen double bonds emit light?  Y. Shu and B. G. Levine, J. Phys. Chem. C, 118, 7669 (2014)

[29] Polaronic relaxation by three-electron bond formation in graphitic carbon nitrides.  G. A. Meek, A. D. Baczewski, D. J. Little, and B. G. Levine, J. Phys. Chem. C, 118, 4023 (2014)

[28] Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase.  S. Xiao, M. L. Klein, D. N. LeBard, B. G. Levine, H. Liang, C. M. MacDermaid, and M. Alfonso-Prieto, J. Phys. Chem. B, 118, 873 (2014)

[27] A 4-coordinate Ru(II) imido: unusual geometry, synthesis, and reactivity.  A. K. Singh, B. G. Levine, R. J. Staples, and A. L. Odom, Chem. Commun., 49, 10799 (2013)

[26] Determining the lowest-energy isomer of Au8: 2D, or not 2D.  J. A. Hansen, P. Piecuch, and B. G. Levine, J. Chem. Phys., 139, 091101 (2013)

[25] Non-radiative recombination via conical intersection at a semiconductor defect.  Y. Shu and B. G. Levine, J. Chem. Phys., 139, 081102 (2013)

[24] Reducing the propensity for unphysical wavefunction symmetry breaking in multireference calculations of the excited states of semiconductor clusters.  Y. Shu and B. G. Levine, J. Chem. Phys., 139, 074102 (2013)

[23] Surfactant concentration effects on micellar properties. A Jusufi, D. N. LeBard, B. G. Levine, and M. L. Klein, J. Phys. Chem. B, 116, 987 (2012)

[22] Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units.  D. N. LeBard*, B. G. Levine*, P. Mertmann, S. A. Barr, A. Jusufi, S. Sanders, M. Klein, and A. Z. Panagiotopoulos, Soft Matter, 8, 2385 (2012)  [Cover Image]

* These authors contributed equally to this work.

[21] Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration. D. N. LeBard*, B. G. Levine*, R. DeVane, W. Shinoda, and M. L. Klein, Chem. Phys. Lett., 522, 38 (2012)

* These authors contributed equally to this work.

[20] Micellization studied by GPU-accelerated coarse-grained molecular dynamics. B. G. Levine*, D. N. LeBard*, R. DeVane, W. Shinoda, A. Kohlmeyer, and M. L. Klein, J. Chem. Theory Comput., 7, 4134 (2011)

* These authors contributed equally to this work.

Publications before joining MSU (August 2011)

[19] Fast analysis of molecular dynamics trajectories with graphical processing units–radial distribution functions. B. G. Levine*, J. E. Stone*, and A. Kohlmeyer, J. Comput. Phys., 230, 3556 (2011)

* These authors contributed equally to this work.

[18] Multiple proton confinement in the M2 channel from the influenza A virus, V. Carnevale*, G. Fiorin*, B. G. Levine*, W. F. DeGrado, and M. L. Klein, J. Phys. Chem., 114C, 20856 (2010)

* These authors contributed equally to this work.

[17] Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus, R. Acharya*, V. Carnevale*, G. Fiorin*, B. G. Levine*, A. L. Polishchuk*, V. Balannik, I. Samish, R. A. Lamb, L. H. Pinto, W. F. DeGrado, and M. L. Klein, Proc. Natl. Acad. Sci. U.S.A., 107, 15075 (2010)

* These authors contributed equally to this work.

[16] Functional studies and modeling of an extensive set of mutants of pore-lining residues of the M2 ion channel of influenza A virus. V. Balannik, V. Carnevale, G. Fiorin, B. G. Levine, R. A. Lamb, M. L. Klein, W. F. DeGrado, and L. H. Pinto, Biochemistry, 49, 696 (2010)

[15] Ab Initio Multiple Spawning Dynamics using Multi-State Second-Order Perturbation Theory, H. Tao, B. G. Levine, and T. J. Martínez, J. Phys. Chem., 113A, 13656 (2009)

[14] Ab Initio Multiple Spawning Dynamics of Excited Butadiene: The Role of Charge Transfer, B. G. Levine and T. J. Martínez, J. Phys. Chem., 113A, 12815 (2009)

[13] On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections, J. D. Coe, M. T. Ong, B. G. Levine, and T. J. Martínez, J. Phys. Chem., 112B, 12559 (2008)

[12] Optimizing Conical Intersections Without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2), B. G. Levine, J. D. Coe, and T. J. Martínez, J. Phys. Chem., 112B, 405 (2008)

[11] Implementation of Ab Initio Multiple Spawning in the MolPro Quantum Chemistry Package, B. G. Levine, J. D. Coe, A. Virshup, and T. J. Martínez, Chem. Phys., 347, 3 (2008)

[10] Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine, H. R. Hudock, B. G. Levine, A. L. Thompson, H. Satzger, D. Townsend, N. Gador, S. Ullrich, A. Stolow, and T. J. Martínez, J. Phys. Chem., 111A, 8500 (2007)

[9] Ab Initio Molecular Dynamics of Excited State Intramolecular Proton Transfer Using Multireference Perturbation Theory, J. D. Coe, B. G. Levine, and T. J. Martínez, J. Phys. Chem., 111A, 11302 (2007)

[8] Isomerization through Conical Intersections, B. G. Levine and T. J. Martínez, Ann. Rev. Phys. Chem., 58, 613 (2007)

[7] First Principles Dynamics of Photoexcited DNA and RNA Bases, H. R. Hudock, B. G. Levine, A. L. Thompson, and T. J. Martínez, AIP Conf. Proc., 963, 219 (2007)

[6] Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory, B. G. Levine, C. Ko, J. Quenneville, and T. J. Martínez, Mol. Phys., 104, 1039 (2006)

[5] Photochemistry from First Principles and Direct Dynamics, A. Toniolo, B. Levine, A. Thompson, J. Quenneville, M. Ben-Nun, J. Owens, S. Olsen, L. Manohar, and T. J. Martínez, in Computational Methods in Photochemistry, ed. A. Kutateladze, 2005, pp. 167-234

[4] First Principles Ab Initio Multiple Spawning Dynamics of Electronically Excited trans-1,3-Butadiene with Wavefunction and Density Functional Theory, B. Levine and T. J. Martínez, in Quantum Dynamics and Conical Intersections, Ed. G. A. Worth and S. C. Allthorpe, Daresbury, CCP6, 2004, pp. 65-72

[3] Ab Initio Multiple Spawning Dynamics of the Photoactive Yellow Protein Chromophore, C. Ko, B. Levine, L. Manohar, S. Olsen, and T. J. Martínez, J. Am. Chem. Soc., 125, 12710 (2003)

[2] Quantum Energy Flow and trans-Stilbene Photoisomerization: A Textbook Example of a non-RRKM Reaction? D. M. Leitner, B. Levine, J. Quenneville, T. J. Martínez, and P. G. Wolynes, J. Phys. Chem., 107, 10706 (2003)

[1] Mechanism and Dynamics of Azobenzene Photoisomerization, T. Schultz, J. Quenneville, B. Levine, A. Toniolo, T. J. Martínez, S. Lochbrunner, M. Schmitt, J. P. Shaffer, M. Z. Zgierski, and A. Stolow, J. Am. Chem. Soc., 125, 8098 (2003)

Publications (popular)

Pujcte vedcum Playstation… a uz vam ji nevrati (translated: Loan a Scientist a Playstation… and he may never return it), B. Levine and P. Slavicek, published in ABC (Czech magazine for young scientists)

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