Richard L. Martin, Ph. D. - Publications

Affiliations: 
1978-2016 Theoretical Division Los Alamos National Laboratory, Los Alamos, NM, United States 
Area:
electronic structure theory of molecules and solids
Website:
http://cascam.unt.edu/bagus_symposium/Martin.pdf

124 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
2018 Su J, Batista ER, Boland KS, Bone SE, Bradley JA, Cary SK, Clark DL, Conradson SD, Ditter AS, Kaltsoyannis N, Keith JM, Kerridge A, Kozimor SA, Löble MW, Martin RL, et al. Energy-Degeneracy-Driven Covalency in Actinide Bonding. Journal of the American Chemical Society. PMID 30540455 DOI: 10.1021/jacs.8b09436  1
2017 Minasian SG, Batista ER, Booth CH, Clark DL, Keith JM, Kozimor SA, Lukens WW, Martin RL, Shuh DK, Stieber SCE, Tylisczcak T, Wen XD. Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2. Journal of the American Chemical Society. 139: 18052-18064. PMID 29182343 DOI: 10.1021/jacs.7b10361  1
2015 Tamasi AL, Boland KS, Czerwinski K, Ellis JK, Kozimor SA, Martin RL, Pugmire AL, Reilly D, Scott BL, Sutton AD, Wagner GL, Walensky JR, Wilkerson MP. Oxidation and hydration of U3O8 materials following controlled exposure to temperature and humidity. Analytical Chemistry. 87: 4210-7. PMID 25786096 DOI: 10.1021/ac504105t  1
2015 Löble MW, Keith JM, Altman AB, Stieber SC, Batista ER, Boland KS, Conradson SD, Clark DL, Lezama Pacheco J, Kozimor SA, Martin RL, Minasian SG, Olson AC, Scott BL, Shuh DK, et al. Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2). Journal of the American Chemical Society. 137: 2506-23. PMID 25689484 DOI: 10.1021/ja510067v  1
2015 Wilson JJ, Ferrier M, Radchenko V, Maassen JR, Engle JW, Batista ER, Martin RL, Nortier FM, Fassbender ME, John KD, Birnbaum ER. Evaluation of nitrogen-rich macrocyclic ligands for the chelation of therapeutic bismuth radioisotopes. Nuclear Medicine and Biology. 42: 428-38. PMID 25684650 DOI: 10.1016/j.nucmedbio.2014.12.007  1
2015 Wilson JJ, Birnbaum ER, Batista ER, Martin RL, John KD. Synthesis and characterization of nitrogen-rich macrocyclic ligands and an investigation of their coordination chemistry with lanthanum(III). Inorganic Chemistry. 54: 97-109. PMID 25526533 DOI: 10.1021/ic501843c  1
2015 Pierpont AW, Batista ER, Martin RL, Chen W, Kim JK, Hoyt CB, Gordon JC, Michalczyk R, Silks LAP, Wu R. Origins of the regioselectivity in the lutetium triflate catalyzed ketalization of acetone with glycerol: A DFT study Acs Catalysis. 5: 1013-1019. DOI: 10.1021/cs5010932  1
2014 Olson AC, Keith JM, Batista ER, Boland KS, Daly SR, Kozimor SA, MacInnes MM, Martin RL, Scott BL. Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions. Dalton Transactions (Cambridge, England : 2003). 43: 17283-95. PMID 25311904 DOI: 10.1039/c4dt02302a  1
2014 Ellis JK, Wen XD, Martin RL. Investigation of thorium salts as candidate materials for direct observation of the (229m)Th nuclear transition. Inorganic Chemistry. 53: 6769-74. PMID 24937606 DOI: 10.1021/ic500570u  1
2014 Dub PA, Henson NJ, Martin RL, Gordon JC. Unravelling the mechanism of the asymmetric hydrogenation of acetophenone by [RuX2(diphosphine)(1,2-diamine)] catalysts. Journal of the American Chemical Society. 136: 3505-21. PMID 24524727 DOI: 10.1021/ja411374j  1
2014 Minasian SG, Keith JM, Batista ER, Boland KS, Clark DL, Kozimor SA, Martin RL, Shuh DK, Tyliszczak T. New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory Chemical Science. 5: 351-359. DOI: 10.1039/c3sc52030g  1
2014 Wen XD, Löble MW, Batista ER, Bauer E, Boland KS, Burrell AK, Conradson SD, Daly SR, Kozimor SA, Minasian SG, Martin RL, McCleskey TM, Scott BL, Shuh DK, Tyliszczak T. Electronic structure and O K-edge XAS spectroscopy of U3O 8 Journal of Electron Spectroscopy and Related Phenomena. 194: 81-87. DOI: 10.1016/j.elspec.2014.03.005  1
2014 Scott BL, Joyce JJ, Durakiewicz TD, Martin RL, McCleskey TM, Bauer E, Luo H, Jia Q. High quality epitaxial thin films of actinide oxides, carbides, and nitrides: Advancing understanding of electronic structure of f-element materials Coordination Chemistry Reviews. 266: 137-154. DOI: 10.1016/j.ccr.2013.09.019  1
2014 Kozimor SA, Olson AC, Daly SR, Batista ER, Bauer E, Boland KS, Gaunt A, Keith JM, Martin RL, Scott BL. Evaluation of orbital mixing in soft-donor dithiophosphinate extradants using sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory Plutonium Futures: the Science 2014. 48-50.  1
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers. Journal of Chemical Theory and Computation. 9: 1144-54. PMID 26588757 DOI: 10.1021/ct300837d  1
2013 Ellis JK, Martin RL, Scuseria GE. On Pair Functions for Strong Correlations. Journal of Chemical Theory and Computation. 9: 2857-69. PMID 26583969 DOI: 10.1021/ct400307d  0.68
2013 Kilina S, Dandu N, Batista ER, Saxena A, Martin RL, Smith DL, Tretiak S. Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers. The Journal of Physical Chemistry Letters. 4: 1453-9. PMID 26282298 DOI: 10.1021/jz4003197  1
2013 Minasian SG, Keith JM, Batista ER, Boland KS, Kozimor SA, Martin RL, Shuh DK, Tyliszczak T, Vernon LJ. Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides. Journal of the American Chemical Society. 135: 14731-40. PMID 24047199 DOI: 10.1021/ja405844j  1
2013 Pinheiro M, Martin RL, Rycroft CH, Jones A, Iglesia E, Haranczyk M. Characterization and comparison of pore landscapes in crystalline porous materials. Journal of Molecular Graphics & Modelling. 44: 208-19. PMID 23876827 DOI: 10.1016/j.jmgm.2013.05.007  1
2013 Minasian SG, Keith JM, Batista ER, Boland KS, Bradley JA, Daly SR, Kozimor SA, Lukens WW, Martin RL, Nordlund D, Seidler GT, Shuh DK, Sokaras D, Tyliszczak T, Wagner GL, et al. Covalency in metal-oxygen multiple bonds evaluated using oxygen K-edge spectroscopy and electronic structure theory. Journal of the American Chemical Society. 135: 1864-71. PMID 23351138 DOI: 10.1021/ja310223b  1
2013 Spencer LP, Yang P, Minasian SG, Jilek RE, Batista ER, Boland KS, Boncella JM, Conradson SD, Clark DL, Hayton TW, Kozimor SA, Martin RL, MacInnes MM, Olson AC, Scott BL, et al. Tetrahalide complexes of the [U(NR)2]2+ ion: synthesis, theory, and chlorine K-edge X-ray absorption spectroscopy. Journal of the American Chemical Society. 135: 2279-90. PMID 23320417 DOI: 10.1021/ja310575j  1
2013 Wen XD, Martin RL, Henderson TM, Scuseria GE. Density functional theory studies of the electronic structure of solid state actinide oxides. Chemical Reviews. 113: 1063-96. PMID 23252457 DOI: 10.1021/cr300374y  1
2013 Wen XD, Martin RL, Scuseria GE, Rudin SP, Batista ER, Burrell AK. Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U3O8. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 025501. PMID 23178751 DOI: 10.1088/0953-8984/25/2/025501  1
2013 Mark McCleskey T, Bauer E, Jia Q, Burrell AK, Scott BL, Conradson SD, Mueller A, Roy L, Wen X, Scuseria GE, Martin RL. Optical band gap of NpO2 and PuO2 from optical absorbance of epitaxial films Journal of Applied Physics. 113. DOI: 10.1063/1.4772595  1
2013 Martin RL, Haranczyk M. Exploring frontiers of high surface area metal-organic frameworks Chemical Science. 4: 1781-1785. DOI: 10.1039/c3sc00033h  1
2013 Waidmann CR, Pierpont AW, Batista ER, Gordon JC, Martin RL, Pete Silks LA, West RM, Wu R. Functional group dependence of the acid catalyzed ring opening of biomass derived furan rings: An experimental and theoretical study Catalysis Science and Technology. 3: 106-115. DOI: 10.1039/c2cy20395b  1
2013 Kilina S, Dandu N, Batista ER, Saxena A, Martin RL, Smith DL, Tretiak S. Effect of packing on formation of deep carrier traps in amorphous conjugated polymers Journal of Physical Chemistry Letters. 4: 1453-1459. DOI: 10.1021/jz4003197  1
2013 Wen XD, Martin RL, Scuseria GE, Rudin SP, Batista ER. A screened hybrid DFT study of actinide oxides, nitrides, and carbides Journal of Physical Chemistry C. 117: 13122-13128. DOI: 10.1021/jp403141t  1
2013 Martin RL, Lin LC, Jariwala K, Smit B, Haranczyk M. Mail-order metal-organic frameworks (MOFs): Designing isoreticular MOF-5 analogues comprising commercially available organic molecules Journal of Physical Chemistry C. 117: 12159-12167. DOI: 10.1021/jp401920y  1
2013 Ellis JK, Martin RL, Scuseria GE. On pair functions for strong correlations Journal of Chemical Theory and Computation. 9: 2857-2869. DOI: 10.1021/ct400307d  1
2013 Martin RL, Haranczyk M. Optimization-based design of metal-organic framework materials Journal of Chemical Theory and Computation. 9: 2816-2825. DOI: 10.1021/ct400255c  1
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Role of geometric distortion and polarization in localizing electronic excitations in conjugated polymers Journal of Chemical Theory and Computation. 9: 1144-1154. DOI: 10.1021/ct300837d  1
2013 Jilek RE, Bauer E, Burrell AK, McCleskey TM, Jia Q, Scott BL, Beaux MF, Durakiewicz T, Joyce JJ, Rector KD, Xiong J, Gofryk K, Ronning F, Martin RL. Preparation of epitaxial uranium dicarbide thin films by polymer-assisted deposition Chemistry of Materials. 25: 4373-4377. DOI: 10.1021/cm402655p  1
2013 Martin RL, Haranczyk M. Insights into multi-objective design of metal-organic frameworks Crystal Growth and Design. 13: 4208-4212. DOI: 10.1021/cg401240f  1
2013 Neidig ML, Clark DL, Martin RL. Covalency in f-element complexes Coordination Chemistry Reviews. 257: 394-406. DOI: 10.1016/j.ccr.2012.04.029  1
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Effect of trans- and cis-isomeric defects on the localization of the charged excitations in π-conjugated organic polymers Journal of Polymer Science, Part B: Polymer Physics. 51: 935-942. DOI: 10.1002/polb.23291  1
2012 Kim J, Martin RL, Rübel O, Haranczyk M, Smit B. High-Throughput Characterization of Porous Materials Using Graphics Processing Units. Journal of Chemical Theory and Computation. 8: 1684-93. PMID 26593662 DOI: 10.1021/ct200787v  1
2012 Wen XD, Rudin SP, Batista ER, Clark DL, Scuseria GE, Martin RL. Rotational rehybridization and the high temperature phase of UC2. Inorganic Chemistry. 51: 12650-9. PMID 23148624 DOI: 10.1021/ic301133m  1
2012 Wen XD, Martin RL, Roy LE, Scuseria GE, Rudin SP, Batista ER, McCleskey TM, Scott BL, Bauer E, Joyce JJ, Durakiewicz T. Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study. The Journal of Chemical Physics. 137: 154707. PMID 23083184 DOI: 10.1063/1.4757615  1
2012 Daly SR, Keith JM, Batista ER, Boland KS, Clark DL, Kozimor SA, Martin RL. Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of dithiophosphinate extractants: minor actinide selectivity and electronic structure correlations. Journal of the American Chemical Society. 134: 14408-22. PMID 22920323 DOI: 10.1021/ja303999q  1
2012 Martin RL, Willems TF, Lin LC, Kim J, Swisher JA, Smit B, Haranczyk M. Similarity-driven discovery of zeolite materials for adsorption-based separations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 3595-7. PMID 22915542 DOI: 10.1002/cphc.201200554  1
2012 Kim J, Lin LC, Martin RL, Swisher JA, Haranczyk M, Smit B. Large-scale computational screening of zeolites for ethane/ethene separation. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 11914-9. PMID 22784373 DOI: 10.1021/la302230z  1
2012 Wen XD, Yang T, Hoffmann R, Ashcroft NW, Martin RL, Rudin SP, Zhu JX. Graphane nanotubes. Acs Nano. 6: 7142-50. PMID 22747198 DOI: 10.1021/nn302204b  1
2012 Daly SR, Keith JM, Batista ER, Boland KS, Kozimor SA, Martin RL, Scott BL. Probing Ni[S2PR2]2 electronic structure to generate insight relevant to minor actinide extraction chemistry. Inorganic Chemistry. 51: 7551-60. PMID 22746670 DOI: 10.1021/ic3001587  1
2012 Lin LC, Berger AH, Martin RL, Kim J, Swisher JA, Jariwala K, Rycroft CH, Bhown AS, Deem MW, Haranczyk M, Smit B. In silico screening of carbon-capture materials. Nature Materials. 11: 633-41. PMID 22635045 DOI: 10.1038/nmat3336  1
2012 Minasian SG, Keith JM, Batista ER, Boland KS, Clark DL, Conradson SD, Kozimor SA, Martin RL, Schwarz DE, Shuh DK, Wagner GL, Wilkerson MP, Wolfsberg LE, Yang P. Determining relative f and d orbital contributions to M-Cl covalency in MCl6(2-) (M = Ti, Zr, Hf, U) and UOCl5(-) using Cl K-edge X-ray absorption spectroscopy and time-dependent density functional theory. Journal of the American Chemical Society. 134: 5586-97. PMID 22404133 DOI: 10.1021/ja2105015  1
2012 Martin RL, Smit B, Haranczyk M. Addressing challenges of identifying geometrically diverse sets of crystalline porous materials. Journal of Chemical Information and Modeling. 52: 308-18. PMID 22098053 DOI: 10.1021/ci200386x  1
2012 Martin RL, Prabhat, Donofrio DD, Sethian JA, Haranczyk M. Accelerating analysis of void space in porous materials on multicore and GPU platforms International Journal of High Performance Computing Applications. 26: 347-357. DOI: 10.1177/1094342011431591  1
2012 Bagus PS, Ilton ES, Martin RL, Jensen HJA, Knecht S. Spin-orbit coupling in actinide cations Chemical Physics Letters. 546: 58-62. DOI: 10.1016/j.cplett.2012.07.035  1
2011 Jakubikova E, Campbell IH, Martin RL. Effects of peripheral and axial substitutions on electronic transitions of tin naphthalocyanines. The Journal of Physical Chemistry. A. 115: 9265-72. PMID 21800923 DOI: 10.1021/jp205705e  1
2011 Joyce JJ, Durakiewicz T, Graham KS, Bauer ED, Moore DP, Mitchell JN, Kennison JA, Martin RL, Roy LE, Scuseria GE. Pu electronic structure and photoelectron spectroscopy Journal of Physics: Conference Series. 273. DOI: 10.1088/1742-6596/273/1/012023  1
2011 Diaconu CV, Batista ER, Martin RL, Smith DL, Crone BK, Crooker SA, Smith'S DL. Circularly polarized photoluminescence from platinum porphyrins in organic hosts: Magnetic field and temperature dependence Journal of Applied Physics. 109. DOI: 10.1063/1.3569584  1
2011 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Localization of electronic excitations in conjugated polymers studied by DFT Journal of Physical Chemistry Letters. 2: 566-571. DOI: 10.1021/jz101740w  1
2011 Waidmann CR, Batista ER, Gordon JC, Martin RL, Pierpont AW, Silks LA, Wu R. Furan ring-opening of biomass-derived substrates Acs National Meeting Book of Abstracts 1
2011 Keith JM, Batista ER, Martin RL, Wu R, Silks LP, Gordon JC. Catalyzed conversion of non-food biomass to fuels: Probing the mechanism of the initial C - C bond forming step Acs National Meeting Book of Abstracts 1
2011 Pierpont AW, Batista ER, Chen W, Gordon JC, Martin RL, Michalczyk R, Silks LA. DFT studies of stereoselectivity in lanthanide-catalyzed acetal and ketal formation from biorenewable polyols Acs National Meeting Book of Abstracts 1
2011 Pierpont AW, Martin RL, Batista ER, Kiplinger J, Travia NE. DFT study of Cp2Th and Cp2U catalysts for hydrodenitrogenation (HDN), hydrodesulfurization (HDS) and hydrodeoxygenation(HDO) Acs National Meeting Book of Abstracts 1
2010 Walensky JR, Martin RL, Ziller JW, Evans WJ. Importance of energy level matching for bonding in Th(3+)-Am(3+) actinide metallocene amidinates, (C(5)Me(5))(2)[(i)PrNC(Me)N(i)Pr]An. Inorganic Chemistry. 49: 10007-12. PMID 20883019 DOI: 10.1021/ic1013285  1
2010 Bradley JA, Yang P, Batista ER, Boland KS, Burns CJ, Clark DL, Conradson SD, Kozimor SA, Martin RL, Seidler GT, Scott BL, Shuh DK, Tyliszczak T, Wilkerson MP, Wolfsberg LE. Experimental and theoretical comparison of the O K-edge nonresonant inelastic X-ray scattering and X-ray absorption spectra of NaReO4. Journal of the American Chemical Society. 132: 13914-21. PMID 20839792 DOI: 10.1021/ja1040978  1
2010 Hanson DE, Martin RL. Quantum chemistry and molecular dynamics studies of the entropic elasticity of localized molecular kinks in polyisoprene chains. The Journal of Chemical Physics. 133: 084903. PMID 20815590 DOI: 10.1063/1.3475522  1
2010 Roy LE, Ortiz-Acosta D, Batista ER, Scott BL, Blair MW, May I, Del Sesto RE, Martin RL. Luminescence in Ce(IV) polyoxometalate [Ce(W5O18)2]8-: a combined experimental and theoretical study. Chemical Communications (Cambridge, England). 46: 1848-50. PMID 20198229 DOI: 10.1039/b926660g  1
2010 Jakubikova E, Martin RL, Batista ER. Systematic study of modifications to ruthenium(II) polypyridine dyads for electron injection enhancement. Inorganic Chemistry. 49: 2975-82. PMID 20141117 DOI: 10.1021/ic902504y  1
2010 Da Re RE, Eglin JL, Carlson CN, John KD, Morris DE, Woodruff WH, Bailey JA, Batista E, Martin RL, Cotton FA, Hillard EA, Murillo CA, Sattelberger AP, Donohoe RJ. Nature of bonding in complexes containing "supershort" metal-metal bonds. raman and theoretical study of M2(dmp)4 [M = Cr (natural abundance Cr, 50Cr, and 54Cr) and Mo; dmp = 2,6-dimethoxyphenyl]. Journal of the American Chemical Society. 132: 1839-47. PMID 20092271 DOI: 10.1021/ja9055504  1
2010 Joyce JJ, Durakiewicz T, Graham KS, Bauer ED, Moore DP, Mitchell JN, Kennison JA, McCleskey TM, Jia Q, Burrell AK, Bauer E, Martin RL, Roy LE, Scuseria GE. 5f electronic structure and fermiology of Pu materials Materials Research Society Symposium Proceedings. 1264: 93-98.  1
2010 Martin RL, Bauer E, Burrell AK, McCleskey TM, Scott BL, Jia Q, Durakiewicz T, Joyce JJ, Graham KS, Kozimor S, Conradson SR, Roy LE, Scuseria GE. Unexpected covalency in the actinide dioxides Plutonium Futures - the Science 2010. 3-4.  1
2010 Jakubikova E, Martin RL. Computational study of naphthalocyanine chromophores for infrared solar cells Acs National Meeting Book of Abstracts 1
2010 Wilkerson MP, Batista ER, Berg JM, Boland KS, Clark DL, Conradson SD, Kozimor SA, Martin RL, Scott BL, Wagner GL, Yang P. Near-infrared photoluminescence and ligand K-edge X-ray absorption spectroscopies of AnO2Cl4 2- (An: U, Np, Pu) Plutonium Futures - the Science 2010. 72-73.  1
2010 Clarke DL, Batista ER, Boland KS, Bradley JA, Conradson SD, Kaltsoyannis N, Kozimor SA, Martin RL, Seidler GT, Tassell MJ, Wilkerson MP, Yang P. Unexpected covalency from actinide 5f orbital interactions (An = Th, U, Np, Pu) determined from chlorine K-edge X-ray absorption spectroscopy and electronic structure theory Plutonium Futures - the Science 2010. 115-116.  1
2010 Joyce JJ, Durakiewicz T, Graham KS, Bauer ED, Zhu JX, Martin RL, Wills JM, Roy LE, Mitchell JN, Moore DP, Kennison JA, McCleskey TM, Burrell AK, Bauer E, Jia Q, et al. Electronic structure and adaptive 5f character in plutonium materials Plutonium Futures - the Science 2010. 17-18.  1
2010 Kozimor SA, Yang P, Batista ER, Boland KS, Burns CJ, Clark DL, Conradson SD, Martin RL, Wilkerson MP, Wolfsberg LE. Covalency trends for d- and f-element metallocene dichlorides determined from chlorine K-edge x-ray absorption spectroscopy and time dependent-density functional theory Plutonium Futures - the Science 2010. 117-118.  1
2009 Jakubikova E, Chen W, Dattelbaum DM, Rein FN, Rocha RC, Martin RL, Batista ER. Electronic structure and spectroscopy of [Ru(tpy)(2)](2+), [Ru(tpy)(bpy)(H(2)O)](2+), and [Ru(tpy)(bpy)(Cl)](+). Inorganic Chemistry. 48: 10720-5. PMID 19842666 DOI: 10.1021/ic901477m  1
2009 Kozimor SA, Yang P, Batista ER, Boland KS, Burns CJ, Clark DL, Conradson SD, Martin RL, Wilkerson MP, Wolfsberg LE. Trends in covalency for d- and f-element metallocene dichlorides identified using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory. Journal of the American Chemical Society. 131: 12125-36. PMID 19705913 DOI: 10.1021/ja9015759  1
2009 Jakubikova E, Snoeberger RC, Batista VS, Martin RL, Batista ER. Interfacial electron transfer in TiO(2) surfaces sensitized with Ru(II)-polypyridine complexes. The Journal of Physical Chemistry. A. 113: 12532-40. PMID 19594155 DOI: 10.1021/jp903966n  1
2009 Trovitch RJ, John KD, Martin RL, Obrey SJ, Scott BL, Sattelberger AP, Baker RT. Interplay of metal-allyl and metal-metal bonding in dimolybdenum allyl complexes. Chemical Communications (Cambridge, England). 4206-8. PMID 19585022 DOI: 10.1039/b908032e  1
2009 Thorsmølle VK, Averitt RD, Demsar J, Smith DL, Tretiak S, Martin RL, Chi X, Crone BK, Ramirez AP, Taylor AJ. Morphology effectively controls singlet-triplet exciton relaxation and charge transport in organic semiconductors. Physical Review Letters. 102: 017401. PMID 19257238  0.68
2009 Hanson DE, Martin RL. How far can a rubber molecule stretch before breaking? Ab initio study of tensile elasticity and failure in single-molecule polyisoprene and polybutadiene. The Journal of Chemical Physics. 130: 064903. PMID 19222294 DOI: 10.1063/1.3071196  1
2009 Thorsmølle VK, Averitt RD, Demsar J, Smith DL, Tretiak S, Martin RL, Chi X, Crone BK, Ramirez AP, Taylor AJ. Morphology effectively controls singlet-triplet exciton relaxation and charge transport in organic semiconductors Physical Review Letters. 102. DOI: 10.1103/PhysRevLett.102.017401  1
2009 Thorsmølle VK, Averitt RD, Demsar J, Smith DL, Tretiak S, Martin RL, Chi X, Crone BK, Ramirez AP, Taylor AJ. Photoexcited carrier relaxation dynamics in pentacene probed by ultrafast optical spectroscopy: Influence of morphology on relaxation processes Physica B: Condensed Matter. 404: 3127-3130. DOI: 10.1016/j.physb.2009.07.063  1
2008 Roy LE, Hay PJ, Martin RL. Revised Basis Sets for the LANL Effective Core Potentials. Journal of Chemical Theory and Computation. 4: 1029-31. PMID 26636355 DOI: 10.1021/ct8000409  1
2008 Kilina S, Batista ER, Yang P, Tretiak S, Saxena A, Martin RL, Smith DL. Electronic structure of self-assembled amorphous polyfluorenes. Acs Nano. 2: 1381-8. PMID 19206305 DOI: 10.1021/nn800204m  1
2008 Roy LE, Durakiewicz T, Martin RL, Peralta JE, Scuseria GE, Olson CG, Joyce JJ, Guziewicz E. Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory. Journal of Computational Chemistry. 29: 2288-94. PMID 18615406 DOI: 10.1002/jcc.21036  1
2008 Kozimor SA, Yang P, Batista ER, Boland KS, Burns CJ, Christensen CN, Clark DL, Conradson SD, Hay PJ, Lezama JS, Martin RL, Schwarz DE, Wilkerson MP, Wolfsberg LE. Covalency trends in group IV metallocene dichlorides. chlorine K-edge X-ray absorption spectroscopy and time dependent-density functional theory. Inorganic Chemistry. 47: 5365-71. PMID 18470982 DOI: 10.1021/ic8004932  1
2008 Shamov GA, Schreckenbach G, Martin RL, Hay PJ. Crown ether inclusion complexes of the early actinide elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2: a relativistic density functional study. Inorganic Chemistry. 47: 1465-75. PMID 18225857 DOI: 10.1021/ic7015403  1
2008 Ping Y, Warnke I, Martin RL, Hay PJ. Theoretical studies of the sp2 versus sp3 C-H bond activation chemistry of 2-picoline by (C5Me5) 2An(CH3)2 complexes (An = Th, U) Organometallics. 27: 1384-1392. DOI: 10.1021/om700927n  1
2008 Valone SM, Baskes MI, Uberuaga BP, Martin RL, Kubota A, Wolfer WG. Influence of phase stability on radiation damage properties: Plutonium-gallium alloys Materials Research Society Symposium Proceedings. 1043: 113-124.  1
2007 Schelter EJ, Yang P, Scott BL, Thompson JD, Martin RL, Hay PJ, Morris DE, Kiplinger JL. Systematic studies of early actinide complexes: uranium(IV) fluoroketimides. Inorganic Chemistry. 46: 7477-88. PMID 17691767 DOI: 10.1021/ic700455b  1
2007 Batista ER, Martin RL. Electron localization in the ground state of the ruthenium blue dimer. Journal of the American Chemical Society. 129: 7224-5. PMID 17516645 DOI: 10.1021/ja0712773  1
2007 Carlson CN, Scott BL, Martin RL, Thompson JD, Morris DE, John KD. Control of electronic and magnetic coupling via bridging ligand geometry in a bimetallic ytterbocene complex. Inorganic Chemistry. 46: 5013-22. PMID 17497772 DOI: 10.1021/ic0702973  1
2007 Schelter EJ, Yang P, Scott BL, Re RE, Jantunen KC, Martin RL, Hay PJ, Morris DE, Kiplinger JL. Systematic studies of early actinide complexes: thorium(IV) fluoroketimides. Journal of the American Chemical Society. 129: 5139-52. PMID 17394316 DOI: 10.1021/ja0686458  1
2007 Tretiak S, Kilina S, Piryatinski A, Saxena A, Martin RL, Bishop AR. Excitons and Peierls distortion in conjugated carbon nanotubes. Nano Letters. 7: 86-92. PMID 17212445 DOI: 10.1021/nl0622000  1
2007 Yang P, Batista ER, Tretiak S, Saxena A, Martin RL, Smith DL. Effect of intramolecular disorder and intermolecular electronic interactions on the electronic structure of poly-p-phenylene vinylene Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.241201  1
2007 Prodan ID, Scuseria GE, Martin RL. Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.033101  1
2007 Carlson CN, Kuehl CJ, Ogallo L, Shultz DA, Thompson JD, Kirk ML, Martin RL, John KD, Morris DE. Influence of ligand geometry in bimetallic ytterbocene complexes of bridging Bis(bipyridyl) ligands Organometallics. 26: 4234-4242. DOI: 10.1021/om061157o  1
2007 Manzoni C, Gambetta A, Cerullo G, Lanzani G, Menna E, Meneghetti M, Tretiak S, Piryatinski A, Saxena A, Martin RL, Bishop AR. Real time observation of non-linear coherent phonon dynamics in semiconducting single wall carbon nanotubes Springer Series in Chemical Physics. 88: 695-697. DOI: 10.1007/978-3-540-68781-8-223  1
2006 Hay PJ, Martin RL, Uddin J, Scuseria GE. Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional. The Journal of Chemical Physics. 125: 34712. PMID 16863378 DOI: 10.1063/1.2206184  1
2006 Kasinathan D, Kuneš J, Koepernik K, Diaconu CV, Martin RL, Prodan ID, Scuseria GE, Spaldin N, Petit L, Schulthess TC, Pickett WE. Mott transition of MnO under pressure: A comparison of correlated band theories Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.195110  1
2006 Batista ER, Heyd J, Hennig RG, Uberuaga BP, Martin RL, Scuseria GE, Umrigar CJ, Wilkins JW. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.121102  1
2006 Peralta JE, Heyd J, Scuseria GE, Martin RL. Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.073101  1
2006 Valone SM, Baskes MI, Martin RL. Atomistic model of helium bubbles in gallium-stabilized plutonium alloys Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.214209  1
2006 Prodan ID, Scuseria GE, Martin RL. Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.045104  1
2006 Gambetta A, Manzoni C, Menna E, Meneghetti M, Cerullo G, Lanzani G, Tretiak S, Piryatinski A, Saxena A, Martin RL, Bishop AR. Real-time observation of nonlinear coherent phonon dynamics in single-walled carbon nanotubes Nature Physics. 2: 515-520. DOI: 10.1038/nphys345  1
2006 Butterfield MT, Durakiewicz T, Prodan ID, Scuseria GE, Guziewicz E, Sordo JA, Kudin KN, Martin RL, Joyce JJ, Arko AJ, Graham KS, Moore DP, Morales LA. A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium Surface Science. 600: 1637-1640. DOI: 10.1016/j.susc.2005.11.051  1
2005 Peralta JE, Batista ER, Scuseria GE, Martin RL. All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6). Journal of Chemical Theory and Computation. 1: 612-6. PMID 26641682 DOI: 10.1021/ct050047g  1
2005 Clark AE, Martin RL, Hay PJ, Green JC, Jantunen KC, Kiplinger JL. Electronic structure, excited states, and photoelectron spectra of uranium, thorium, and zirconium bis(Ketimido) complexes (C5R5)2M[-NCPh2]2 (M = Th, U, Zr; R = H, CH3). The Journal of Physical Chemistry. A. 109: 5481-91. PMID 16839076 DOI: 10.1021/jp050339d  1
2005 Hratchian HP, Sonnenberg JL, Hay PJ, Martin RL, Bursten BE, Schlegel HB. Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra. The Journal of Physical Chemistry. A. 109: 8579-86. PMID 16834257 DOI: 10.1021/jp052616m  1
2005 Batista ER, Martin RL. On the excited states involved in the luminescent probe [Ru(bpy)2dppz]2+. The Journal of Physical Chemistry. A. 109: 3128-33. PMID 16833639 DOI: 10.1021/jp050673+  1
2005 Batista ER, Martin RL. Exciton localization in a Pt-acetylide complex. The Journal of Physical Chemistry. A. 109: 9856-9. PMID 16833300 DOI: 10.1021/jp053139a  1
2005 Heyd J, Peralta JE, Scuseria GE, Martin RL. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. The Journal of Chemical Physics. 123: 174101. PMID 16375511 DOI: 10.1063/1.2085170  1
2005 Hardman NJ, Fang X, Scott BL, Wright RJ, Martin RL, Kubas GJ. High-spin diimine complexes of iron(II) reject binding of carbon monoxide: theoretical analysis of thermodynamic factors inhibiting or favoring spin-crossover. Inorganic Chemistry. 44: 8306-16. PMID 16270969 DOI: 10.1021/ic050966h  1
2005 Veauthier JM, Schelter EJ, Kuehl CJ, Clark AE, Scott BL, Morris DE, Martin RL, Thompson JD, Kiplinger JL, John KD. Ligand substituent effect observed for ytterbocene 4'-cyano-2,2':6',2' '-terpyridine. Inorganic Chemistry. 44: 5911-20. PMID 16060647 DOI: 10.1021/ic050148p  1
2005 Prodan ID, Scuseria GE, Sordo JA, Kudin KN, Martin RL. Lattice defects and magnetic ordering in plutonium oxides: a hybrid density-functional-theory study of strongly correlated materials. The Journal of Chemical Physics. 123: 014703. PMID 16035859 DOI: 10.1063/1.1953427  1
2005 Sonnenberg JL, Hay PJ, Martin RL, Bursten BE. Theoretical investigations of uranyl-ligand bonding: four- and five-coordinate uranyl cyanide, isocyanide, carbonyl, and hydroxide complexes. Inorganic Chemistry. 44: 2255-62. PMID 15792460 DOI: 10.1021/ic048567u  1
2005 Peralta JE, Batista ER, Scuseria GE, Martin RL. All-electron hybrid density functional calculations on UFn and UCln (n = 1-6) Journal of Chemical Theory and Computation. 1: 612-616. DOI: 10.1021/ct050047g  1
2004 Batista ER, Martin RL, Hay PJ. Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6). The Journal of Chemical Physics. 121: 11104-11. PMID 15634063 DOI: 10.1063/1.1811607  1
2004 Krumper JR, Martin RL, Hay PJ, Yung CM, Veltheer J, Bergman RG. Synthesis and reactivity of the hydrido- and alkylrhenium methylidene complexes Cp*(PMe3)2(R)Re=CH2 (R = H, CH3). Journal of the American Chemical Society. 126: 14804-15. PMID 15535706 DOI: 10.1021/ja0468877  1
2004 Plieger PG, John KD, Keizer TS, McCleskey TM, Burrell AK, Martin RL. Predicting 9Be nuclear magnetic resonance chemical shielding tensors utilizing density functional theory. Journal of the American Chemical Society. 126: 14651-8. PMID 15521785 DOI: 10.1021/ja046712x  1
2004 Clark AE, Sonnenberg JL, Hay PJ, Martin RL. Density and wave function analysis of actinide complexes: what can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us? The Journal of Chemical Physics. 121: 2563-70. PMID 15281854 DOI: 10.1063/1.1766292  1
2004 Batista ER, Martin RL, Hay PJ, Peralta JE, Scuseria GE. Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches. The Journal of Chemical Physics. 121: 2144-50. PMID 15260768 DOI: 10.1063/1.1768518  1
2004 Hardman NJ, Abrams MB, Pribisko MA, Gilbert TM, Martin RL, Kubas GJ, Baker RT. Molecular and electronic structure of platinum bis(N-arylamino)phosphenium complexes including [Pt(phosphane)(phosphenium)(N-heterocyclic carbene)]. Angewandte Chemie (International Ed. in English). 43: 1955-8. PMID 15065272 DOI: 10.1002/anie.200352326  1
2003 Tretiak S, Saxena A, Martin RL, Bishop AR. Photoexcited breathers in conjugated polyenes: an excited-state molecular dynamics study. Proceedings of the National Academy of Sciences of the United States of America. 100: 2185-90. PMID 12594339 DOI: 10.1073/pnas.0530132100  1
2002 Kudin KN, Scuseria GE, Martin RL. Hybrid density-functional theory and the insulating gap of UO2. Physical Review Letters. 89: 266402. PMID 12484842  1
2002 Dattelbaum DM, Omberg KM, Schoonover JR, Martin RL, Meyer TJ. Application of time-resolved infrared spectroscopy to electronic structure in metal-to-ligand charge-transfer excited states. Inorganic Chemistry. 41: 6071-9. PMID 12425635 DOI: 10.1021/ic020400i  1
2002 Tretiak S, Saxena A, Martin RL, Bishop AR. Conformational dynamics of photoexcited conjugated molecules. Physical Review Letters. 89: 097402. PMID 12190437 DOI: 10.1103/PhysRevLett.89.097402  1
1998 Schreckenbach G, Hay PJ, Martin RL. Theoretical Study of Stable Trans and Cis Isomers in [UO(2)(OH)(4)](2-) Using Relativistic Density Functional Theory. Inorganic Chemistry. 37: 4442-4451. PMID 11670581  1
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