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/

79 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
2019 Ren Y, Wu K, Coker DF, Quirke N. Thermal transport in model copper-polyethylene interfaces. The Journal of Chemical Physics. 151: 174708. PMID 31703489 DOI: 10.1063/1.5123616  0.44
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  1
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  1
2016 Byrne A, English NJ, Schwingenschlögl U, Coker DF. Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study Journal of Physical Chemistry C. 120: 21-30. DOI: 10.1021/acs.jpcc.5b08964  1
2015 Edmonds MT, Tadich A, Carvalho A, Ziletti A, O'Donnell KM, Koenig SP, Coker DF, Özyilmaz B, Neto AH, Fuhrer MS. Creating a Stable Oxide at the Surface of Black Phosphorus. Acs Applied Materials & Interfaces. PMID 26126232 DOI: 10.1021/acsami.5b01297  1
2015 Doganov RA, O'Farrell EC, Koenig SP, Yeo Y, Ziletti A, Carvalho A, Campbell DK, Coker DF, Watanabe K, Taniguchi T, Castro Neto AH, Özyilmaz B. Transport properties of pristine few-layer black phosphorus by van der Waals passivation in an inert atmosphere. Nature Communications. 6: 6647. PMID 25858614 DOI: 10.1038/ncomms7647  1
2015 Ziletti A, Carvalho A, Campbell DK, Coker DF, Castro Neto AH. Oxygen defects in phosphorene. Physical Review Letters. 114: 046801. PMID 25679901 DOI: 10.1103/PhysRevLett.114.046801  1
2015 Ziletti A, Huang SM, Coker DF, Lin H. Van Hove singularity and ferromagnetic instability in phosphorene Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.085423  1
2015 Ziletti A, Carvalho A, Trevisanutto PE, Campbell DK, Coker DF, Castro Neto AH. Phosphorene oxides: Bandgap engineering of phosphorene by oxidation Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.085407  1
2015 Sanyal S, Mackernan D, Coker DF. Multiscale Modelling of UniMolecular FRET Probes Using Monte Carlo Simulations Journal of Physics: Conference Series. 640. DOI: 10.1088/1742-6596/640/1/012016  1
2015 Sandvik AW, Campbell DK, Coker DF, Tang Y. 26th IUPAP conference on computational physics Journal of Physics: Conference Series. 640. DOI: 10.1088/1742-6596/640/1/011001  1
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  1
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  1
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  1
2013 Wang Y, Wu K, Cubero D, Mackernan D, Coker D, Quirke N. Electron trapping in polyethylene Proceedings of Ieee International Conference On Solid Dielectrics, Icsd. 19-22. DOI: 10.1109/ICSD.2013.6619710  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Bellucci MA, Coker DF. Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach. The Journal of Chemical Physics. 135: 044115. PMID 21806098 DOI: 10.1063/1.3610907  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2004 Yu N, Coker DF. Ion pair state emission from I2 in rare gas matrices: Effects of solvent induced symmetry breaking Molecular Physics. 102: 1031-1044. DOI: 10.1080/00268970410001727664  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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.  1
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.  1
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.  1
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.  1
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.  1
1997 Batista VS, Coker DF. Nonadiabatic molecular dynamics simulation of ultrafast pump-probe experiments on I2 in solid rare gases Journal of Chemical Physics. 106: 6923-6941.  1
1996 Mei HS, Xiao L, Coker DF. Calculation of the rotational Raman spectrum of H2 in ice Journal of Chemical Physics. 105: 3938-3941.  1
1996 Mei HS, Coker DF. Quantum molecular dynamics studies of H2 transport in water Journal of Chemical Physics. 104: 4755-4767.  1
1996 Batista VS, Coker DF. Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of I2 liquid xenon Journal of Chemical Physics. 105: 4033-4054.  1
1996 Bonella S, Ciccotti G, Coker DF. The semiclassical limit of the intermediate scattering function Molecular Physics. 89: 1203-1207.  1
1995 Coker DF, Xiao L. Methods for molecular dynamics with nonadiabatic transitions The Journal of Chemical Physics. 102: 496-510.  1
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.  1
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.  1
1994 Xiao L, Coker DF. The influence of nonadiabatic rotational transitions on the line shapes of the rotational Raman spectrum of H2 in liquid argon The Journal of Chemical Physics. 100: 8646-8656.  1
1992 Hsu D, Coker DF. Quantum dynamics via mobile basis sets: The Dirac variational principle The Journal of Chemical Physics. 96: 4266-4271.  1
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.  1
1992 Space B, Coker DF. Dynamics of trapping and localization of excess electrons in simple fluids The Journal of Chemical Physics. 96: 652-663.  1
1992 Hsu D, Coker DF. Comment on: Quantum dynamics via mobile basis sets: The Dirac variational principle The Journal of Chemical Physics. 97: 5931.  1
1991 Alper JS, Dothe H, Coker DF. Vibrational structure of the solvated glycine zwitterion Chemical Physics. 153: 51-62. DOI: 10.1016/0301-0104(91)90005-E  1
1991 Space B, Coker DF. Nonadiabatic dynamics of excited excess electrons in simple fluids The Journal of Chemical Physics. 94: 1976-1984.  1
1988 Coker DF, Berne BJ. Excess electronic states in fluid helium The Journal of Chemical Physics. 89: 2128-2137.  1
1987 Coker DF, Watts RO. The diffusion Monte Carlo method for quantum systems at nonzero temperatures Journal of Physical Chemistry. 91: 4866-4873.  1
1987 Coker DF, Watts RO. Structure and vibrational spectroscopy of the water dimer using quantum simulation Journal of Physical Chemistry. 91: 2513-2518.  1
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.  1
1987 Coker DF, Watts RO. Diffusion Monte Carlo simulation of condensed systems The Journal of Chemical Physics. 86: 5703-5707.  1
1986 Coker DF, Watts RO. Quantum simulation of systems with nodal surfaces Molecular Physics. 58: 1113-1123. DOI: 10.1080/00268978600101841  1
1985 Coker DF, Miller RE, Watts RO. The infrared predissociation spectra of water clusters The Journal of Chemical Physics. 82: 3554-3562.  1
1981 Coker DF, Watts RO. Chemical equilibria in mixtures of bromine and chlorine Molecular Physics. 44: 1303-1318. DOI: 10.1080/00268978100103201  1
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  1
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