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David F. Coker - Publications

Affiliations: 
Chemistry Boston University, Boston, MA, United States 
Area:
theoretical and computational chemistry
Website:
http://www.bu.edu/chemistry/faculty/coker/
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75 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Kumar M, Provazza J, Coker DF. Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra: Perylene diimide molecular chromophore complexes in solution. The Journal of Chemical Physics. 154: 224109. PMID 34241200 DOI: 10.1063/5.0054377  0.608
2020 Cao J, Cogdell RJ, Coker DF, Duan HG, Hauer J, Kleinekathöfer U, Jansen TLC, Mančal T, Miller RJD, Ogilvie JP, Prokhorenko VI, Renger T, Tan HS, Tempelaar R, Thorwart M, et al. Quantum biology revisited. Science Advances. 6: eaaz4888. PMID 32284982 DOI: 10.1126/Sciadv.Aaz4888  0.598
2019 Provazza J, Coker DF. Multi-level description of the vibronic dynamics of open quantum systems. The Journal of Chemical Physics. 151: 154114. PMID 31640350 DOI: 10.1063/1.5120253  0.44
2019 Oh SA, Coker DF, Hutchinson DAW. Variety, the spice of life and essential for robustness in excitation energy transfer in light-harvesting complexes. Faraday Discussions. PMID 31552998 DOI: 10.1039/C9Fd00081J  0.359
2019 Oh SA, Coker DF, Hutchinson DAW. Optimization of energy transport in the Fenna-Matthews-Olson complex via site-varying pigment-protein interactions. The Journal of Chemical Physics. 150: 085102. PMID 30823745 DOI: 10.1063/1.5048058  0.327
2018 Smith MJ, Reichl KD, Escobar RA, Heavey T, Coker DF, Schaus SE, Porco JA. Asymmetric Synthesis of Griffipavixanthone Employing a Chiral Phosphoric Acid-Catalyzed Cycloaddition. Journal of the American Chemical Society. PMID 30566336 DOI: 10.1021/Jacs.8B12520  0.717
2018 Provazza J, Coker DF. Communication: Symmetrical quasi-classical analysis of linear optical spectroscopy. The Journal of Chemical Physics. 148: 181102. PMID 29764153 DOI: 10.1063/1.5031788  0.386
2017 Provazza J, Segatta F, Garavelli M, Coker DF. Semiclassical Path Integral Calculation of Nonlinear Optical Spectroscopy. Journal of Chemical Theory and Computation. PMID 29244497 DOI: 10.1021/Acs.Jctc.7B01063  0.402
2017 Lee MK, Bravaya KB, Coker DF. First Principles Models for Biological Light-harvesting: Phycobiliprotein Complexes from Cryptophyte Algae. Journal of the American Chemical Society. PMID 28521106 DOI: 10.1021/Jacs.7B01780  0.469
2017 Scholes GD, Fleming GR, Chen LX, Aspuru-Guzik A, Buchleitner A, Coker DF, Engel GS, van Grondelle R, Ishizaki A, Jonas DM, Lundeen JS, McCusker JK, Mukamel S, Ogilvie JP, Olaya-Castro A, et al. Using coherence to enhance function in chemical and biophysical systems. Nature. 543: 647-656. PMID 28358065 DOI: 10.1038/Nature21425  0.301
2016 Lee MK, Coker DF. Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes. The Journal of Physical Chemistry Letters. PMID 27472379 DOI: 10.1021/Acs.Jpclett.6B01440  0.479
2016 Reimers JR, Biczysko M, Bruce D, Coker DF, Frankcombe TJ, Hashimoto H, Hauer J, Jankowiak R, Kramer T, Linnanto J, Mamedov F, Müh F, Rätsep M, Renger T, Styring S, et al. Challenges facing an understanding of the nature of low-energy excited states in photosynthesis. Biochimica Et Biophysica Acta. PMID 27372198 DOI: 10.1016/J.Bbabio.2016.06.010  0.333
2016 Lee MK, Huo P, Coker DF. Semiclassical Path Integral Dynamics: Photosynthetic Energy Transfer with Realistic Environment Interactions. Annual Review of Physical Chemistry. PMID 27090842 DOI: 10.1146/Annurev-Physchem-040215-112252  0.639
2014 Wang Y, Mackernan D, Cubero D, Coker DF, Quirke N. Single electron states in polyethylene Journal of Chemical Physics. 140. DOI: 10.1063/1.4869831  0.375
2013 Huo P, Miller TF, Coker DF. Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics. The Journal of Chemical Physics. 139: 151103. PMID 24160492 DOI: 10.1063/1.4826163  0.627
2013 Rivera E, Montemayor D, Masia M, Coker DF. Influence of site-dependent pigment-protein interactions on excitation energy transfer in photosynthetic light harvesting. The Journal of Physical Chemistry. B. 117: 5510-21. PMID 23597258 DOI: 10.1021/Jp4011586  0.743
2012 Huo P, Coker DF. Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagation. The Journal of Chemical Physics. 137: 22A535. PMID 23249072 DOI: 10.1063/1.4748316  0.649
2012 Bellucci MA, Coker DF. Molecular dynamics of excited state intramolecular proton transfer: 3-hydroxyflavone in solution. The Journal of Chemical Physics. 136: 194505. PMID 22612101 DOI: 10.1063/1.4707736  0.378
2012 Huo P, Coker DF. Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systems. The Journal of Chemical Physics. 136: 115102. PMID 22443796 DOI: 10.1063/1.3693019  0.627
2012 Huo P, Coker DF. Semi-classical path integral non-adiabatic dynamics: A partial linearized classical mapping Hamiltonian approach Molecular Physics. 110: 1035-1052. DOI: 10.1080/00268976.2012.684896  0.623
2011 Huo P, Coker DF. Communication: Partial linearized density matrix dynamics for dissipative, non-adiabatic quantum evolution. The Journal of Chemical Physics. 135: 201101. PMID 22128918 DOI: 10.1063/1.3664763  0.651
2011 Margulis CJ, Annapureddy HV, De Biase PM, Coker D, Kohanoff J, Del Pópolo MG. Dry excess electrons in room-temperature ionic liquids. Journal of the American Chemical Society. 133: 20186-93. PMID 22032301 DOI: 10.1021/Ja203412V  0.744
2011 Moix J, Wu J, Huo P, Coker D, Cao J. Efficient energy transfer in light-harvesting systems, III: The influence of the eighth bacteriochlorophyll on the dynamics and efficiency in FMO Journal of Physical Chemistry Letters. 2: 3045-3052. DOI: 10.1021/Jz201259V  0.657
2011 Huo P, Coker DF. Theoretical study of coherent excitation energy transfer in cryptophyte phycocyanin 645 at physiological temperature Journal of Physical Chemistry Letters. 2: 825-833. DOI: 10.1021/Jz200301J  0.604
2010 Huo P, Coker DF. Iterative linearized density matrix propagation for modeling coherent excitation energy transfer in photosynthetic light harvesting. The Journal of Chemical Physics. 133: 184108. PMID 21073214 DOI: 10.1063/1.3498901  0.642
2010 Huo P, Bonella S, Chen L, Coker DF. Linearized approximations for condensed phase non-adiabatic dynamics: Multi-layered baths and Brownian dynamics implementation Chemical Physics. 370: 87-97. DOI: 10.1016/J.Chemphys.2010.02.021  0.75
2009 Peng J, Castonguay TC, Coker DF, Ziegler LD. Ultrafast H2 and D2 rotational Raman responses in near critical CO2: an experimental and theoretical study of anisotropic solvation dynamics. The Journal of Chemical Physics. 131: 054501. PMID 19673568 DOI: 10.1063/1.3186732  0.368
2008 Dunkel ER, Bonella S, Coker DF. Iterative linearized approach to nonadiabatic dynamics. The Journal of Chemical Physics. 129: 114106. PMID 19044949 DOI: 10.1063/1.2976441  0.694
2008 Ma Z, Coker DF. Quantum initial condition sampling for linearized density matrix dynamics: Vibrational pure dephasing of iodine in krypton matrices. The Journal of Chemical Physics. 128: 244108. PMID 18601318 DOI: 10.1063/1.2944270  0.546
2007 Coker DF, Bonella S. Linearized nonadiabatic dynamics in the adiabatic representation Springer Series in Chemical Physics. 83: 321-340. DOI: 10.1007/978-3-540-34460-5_14  0.707
2007 Ciccotti G, Coker DF, Kapral R. Quantum statistical dynamics with trajectories Springer Series in Chemical Physics. 83: 275-293. DOI: 10.1007/978-3-540-34460-5_12  0.389
2006 Coker DF, Bonella S. Linearized path integral methods for quantum time correlation functions Lecture Notes in Physics. 703: 553-590. DOI: 10.1007/3-540-35273-2_16  0.661
2005 Causo MS, Ciccotti G, Montemayor D, Bonella S, Coker DF. An adiabatic linearized path integral approach for quantum time correlation functions: electronic transport in metal-molten salt solutions. The Journal of Physical Chemistry. B. 109: 6855-65. PMID 16851772 DOI: 10.1021/Jp045208B  0.791
2005 Li Z, Sansom R, Bonella S, Coker DF, Mullin AS. Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2. The Journal of Physical Chemistry. A. 109: 7657-66. PMID 16834139 DOI: 10.1021/Jp0525336  0.695
2005 Bonella S, Coker DF. LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism. The Journal of Chemical Physics. 122: 194102. PMID 16161558 DOI: 10.1063/1.1896948  0.702
2005 Bonella S, Montemayor D, Coker DF. Linearized path integral approach for calculating nonadiabatic time correlation functions. Proceedings of the National Academy of Sciences of the United States of America. 102: 6715-9. PMID 15809429 DOI: 10.1073/Pnas.0408326102  0.787
2005 Bonella S, Coker D. Linearized, time-dependent, non-adiabatic quantum correlation functions Computer Physics Communications. 169: 267-273. DOI: 10.1016/J.Cpc.2005.03.061  0.697
2004 Yu N, Margulis CJ, Coker DF. Ultrafast nonadiabatic dynamics: quasiclassical calculation of the transient photoelectron spectrum of I2(-).(CO2)8. The Journal of Chemical Physics. 120: 3657-64. PMID 15268528 DOI: 10.1063/1.1642584  0.763
2003 Cubero D, Quirke N, Coker DF. Electronic transport in disordered n-alkanes: From fluid methane to amorphous polyethylene Journal of Chemical Physics. 119: 2669-2679. DOI: 10.1063/1.1587130  0.365
2003 Bonella S, Coker DF. Semiclassical implementation of the mapping Hamiltonian approach for nonadiabatic dynamics using focused initial distribution sampling Journal of Chemical Physics. 118: 4370-4385. DOI: 10.1063/1.1542883  0.661
2003 Cubero D, Quirke N, Coker DF. Electronic states for excess electrons in polyethylene compared to long-chain alkanes Chemical Physics Letters. 370: 21-25. DOI: 10.1016/S0009-2614(03)00046-0  0.346
2001 Bonella S, Coker DF. A semiclassical limit for the mapping Hamiltonian approach to electronically nonadiabatic dynamics Journal of Chemical Physics. 114: 7778-7789. DOI: 10.1063/1.1366331  0.688
2001 Margulis CJ, Coker DF. Modeling solvation of excited electronic states of flexible polyatomic molecules: Diatomics-in-molecules for I3 in argon clusters Journal of Chemical Physics. 114: 6744-6749. DOI: 10.1063/1.1357799  0.73
2001 MacKinnon JA, Eckert J, Coker DF, Bug ALR. Computational study of molecular hydrogen in Zeolite Na-A. II. Density of rotational states and inelastic neutron scattering spectra Journal of Chemical Physics. 114: 10137-10150. DOI: 10.1063/1.1352733  0.344
2001 Margulis CJ, Coker DF, Lynden-Bell RM. Monte Carlo study of symmetry breaking of I3 - in aqueous solution using a multistate diabatic Hamiltonian Journal of Chemical Physics. 114: 367-376. DOI: 10.1063/1.1328757  0.749
2001 Yu N, Margulis CJ, Coker DF. Influence of solvation environment on excited state avoided crossings and photodissociation dynamics Journal of Physical Chemistry B. 105: 6728-6737. DOI: 10.1021/jp0108925  0.726
2001 Bonella S, Coker DF. Semi-classical implementation of mapping Hamiltonian methods for general non-adiabatic problems Chemical Physics. 268: 189-200. DOI: 10.1016/S0301-0104(01)00329-9  0.668
2001 Margulis CJ, Coker DF, Lynden-Bell RM. Symmetry breaking of the triiodide ion in acetonitrile solution Chemical Physics Letters. 341: 557-560. DOI: 10.1016/S0009-2614(01)00548-6  0.714
2000 Margulis CJ, Coker DF. Applying diatomic in molecules in excited electronic state calculations for flexible polyatomic molecules. the I3 molecule Journal of Chemical Physics. 113: 6113-6121.  0.726
1999 Anderson CR, Coker DF, Eckert J, Bug ALR. Computational study of molecular hydrogen in zeolite Na-A. I. Potential energy surfaces and thermodynamic separation factors for ortho and para hydrogen Journal of Chemical Physics. 111: 7599-7613. DOI: 10.1063/1.480104  0.353
1999 Herman MF, Coker DF. Classical mechanics and the spreading of localized wave packets in condensed phase molecular systems Journal of Chemical Physics. 111: 1801-1808. DOI: 10.1063/1.479449  0.349
1999 Batista VS, Coker DF. Erratum: “On nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected I2−⋅Arn cluster ions” [J. Chem. Phys. 106, 7102 (1997)] The Journal of Chemical Physics. 110: 6583-6584. DOI: 10.1063/1.478561  0.446
1999 Margulis CJ, Horner DA, Bonella S, Coker DF. Vibrational Dynamics of the I3 Radical: A Semiempirical Potential Surface, and Semiclassical Calculation of the Anion Photoelectron Spectrum Journal of Physical Chemistry A. 103: 9552-9563. DOI: 10.1021/Jp992596M  0.764
1999 Margulis CJ, Coker DF. Nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected I- 2·(CO2)n cluster ions Journal of Chemical Physics. 110: 5677-5690.  0.706
1997 Batista VS, Coker DF. Nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected I2 - · Arn cluster ions Journal of Chemical Physics. 106: 7102-7116. DOI: 10.1063/1.478466  0.377
1997 Batista VS, Coker DF. Nonadiabatic molecular dynamics simulation of ultrafast pump-probe experiments on I2 in solid rare gases The Journal of Chemical Physics. 106: 6923-6941. DOI: 10.1063/1.473717  0.578
1996 Bonella S, Ciccotti G, Coker DF. The semiclassical limit of the intermediate scattering function Molecular Physics. 89: 1203-1207. DOI: 10.1080/00268979609482534  0.612
1996 Batista VS, Coker DF. Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of I2liquid xenon The Journal of Chemical Physics. 105: 4033-4054. DOI: 10.1063/1.472277  0.591
1996 Mei HS, Xiao L, Coker DF. Calculation of the rotational Raman spectrum of H2 in ice Journal of Chemical Physics. 105: 3938-3941. DOI: 10.1063/1.472266  0.316
1996 Mei HS, Coker DF. Quantum molecular dynamics studies of H2 transport in water Journal of Chemical Physics. 104: 4755-4767. DOI: 10.1063/1.471169  0.378
1995 Coker DF, Xiao L. Methods for molecular dynamics with nonadiabatic transitions The Journal of Chemical Physics. 102: 496-510. DOI: 10.1063/1.469428  0.436
1995 Xiao L, Coker DF. Nonadiabatic dynamical studies of the rotational Raman spectrum of H 2 in water The Journal of Chemical Physics. 102: 1107-1113. DOI: 10.1063/1.469168  0.357
1994 Wang W, Nelson KA, Xiao L, Coker DF. Molecular dynamics simulation studies of solvent cage effects on photodissociation in condensed phases The Journal of Chemical Physics. 101: 9663-9671. DOI: 10.1063/1.467931  0.354
1992 Space B, Coker DF, Liu ZH, Berne BJ, Martyna G. Density dependence of excess electronic ground-state energies in simple atomic fluids The Journal of Chemical Physics. 97: 2002-2021. DOI: 10.1063/1.463138  0.726
1992 Space B, Coker DF. Dynamics of trapping and localization of excess electrons in simple fluids The Journal of Chemical Physics. 96: 652-663. DOI: 10.1063/1.462449  0.416
1991 Space B, Coker DF. Nonadiabatic dynamics of excited excess electrons in simple fluids The Journal of Chemical Physics. 94: 1976-1984. DOI: 10.1063/1.459920  0.424
1988 Coker DF, Berne BJ. Excess electronic states in fluid helium The Journal of Chemical Physics. 89: 2128-2137. DOI: 10.1063/1.455057  0.659
1987 Coker DF, Watts RO. Diffusion Monte Carlo simulation of condensed systems The Journal of Chemical Physics. 86: 5703-5707. DOI: 10.1063/1.452496  0.325
1987 Coker DF, Berne BJ, Thirumalai D. Path integral Monte Carlo studies of the behavior of excess electrons in simple fluids The Journal of Chemical Physics. 86: 5689-5702. DOI: 10.1063/1.452495  0.703
1987 Coker DF, Watts RO. Structure and vibrational spectroscopy of the water dimer using quantum simulation Journal of Physical Chemistry. 91: 2513-2518. DOI: 10.1021/J100294A015  0.351
1986 Coker DF, Watts RO. Quantum simulation of systems with nodal surfaces Molecular Physics. 58: 1113-1123. DOI: 10.1080/00268978600101841  0.343
1985 Coker DF, Miller RE, Watts RO. The infrared predissociation spectra of water clusters The Journal of Chemical Physics. 82: 3554-3562. DOI: 10.1063/1.448935  0.314
1982 Coker D, Reimers J, Watts R. The Infrared Absorption Spectrum of Water Australian Journal of Physics. 35: 623. DOI: 10.1071/Ph820623  0.371
1981 Coker DF, Watts RO. Chemical equilibria in mixtures of bromine and chlorine Molecular Physics. 44: 1303-1318. DOI: 10.1080/00268978100103201  0.323
1981 Coker DF, Watts RO. Computer simulation of reactive liquids in chemical equilibrium Chemical Physics Letters. 78: 333-336. DOI: 10.1016/0009-2614(81)80027-9  0.309
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