Mathew D. Halls, Ph.D. - Publications

Affiliations: 
1997-2001 Chemistry Wayne State University, Detroit, MI, United States 
Area:
Theoretical chemistry

66 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
2020 Tsuchiya Y, Tsuji K, Inada K, Bencheikh F, Geng Y, Kwak HS, Mustard TJL, Halls MD, Nakanotani H, Adachi C. Molecular Design Based on Donor-Weak Donor Scaffold for Blue Thermally-Activated Delayed Fluorescence Designed by Combinatorial DFT Calculations. Frontiers in Chemistry. 8: 403. PMID 32435635 DOI: 10.3389/fchem.2020.00403  1
2020 Matsuzawa NN, Arai H, Sasago M, Fujii E, Goldberg A, Mustard TJ, Kwak HS, Giesen DJ, Ranalli F, Halls MD. Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud Computing Environment. The Journal of Physical Chemistry. A. PMID 32069044 DOI: 10.1021/acs.jpca.9b10998  1
2017 Jacobson LD, Bochevarov AD, Watson MA, Hughes TF, Rinaldo D, Ehrlich S, Steinbrecher TB, Vaitheeswaran S, Philipp DM, Halls MD, Friesner RA. An automated transition state search and its application to diverse types of organic reactions. Journal of Chemical Theory and Computation. PMID 28957627 DOI: 10.1021/acs.jctc.7b00764  1
2016 Cao Y, Hughes T, Giesen D, Halls MD, Goldberg A, Vadicherla TR, Sastry M, Patel B, Sherman W, Weisman AL, Friesner RA. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules. Journal of Computational Chemistry. PMID 27013141 DOI: 10.1002/jcc.24350  1
2016 Liu LH, Michalak DJ, Chopra TP, Pujari SP, Cabrera W, Dick D, Veyan JF, Hourani R, Halls MD, Zuilhof H, Chabal YJ. Surface etching, chemical modification and characterization of silicon nitride and silicon oxide-selective functionalization of Si3N4 and SiO2. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 094014. PMID 26870908 DOI: 10.1088/0953-8984/28/9/094014  1
2016 Mustard TJL, Kwak HS, Goldberg A, Gavartin J, Morisato T, Yoshidome D, Halls MD. Quantum mechanical simulation for the analysis, optimization and accelerated development of precursors and processes for Atomic Layer Deposition (ALD) Journal of the Korean Ceramic Society. 53: 317-324. DOI: 10.4191/kcers.2016.53.3.317  1
2016 Seidel TE, Goldberg A, Halls MD, Current MI. Simulation of nucleation and growth of atomic layer deposition phosphorus for doping of advanced FinFETs Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 34. DOI: 10.1116/1.4938585  1
2016 Mane AU, Elam JW, Goldberg A, Seidel TE, Halls MD, Current MI, Despres J, Byl O, Tang Y, Sweeney J. Atomic layer deposition of boron-containing films using B2F4 Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 34. DOI: 10.1116/1.4935651  1
2016 Evans DR, Kwak HS, Giesen DJ, Goldberg A, Halls MD, Oh-E M. Estimation of charge carrier mobility in amorphous organic materials using percolation corrected random-walk model Organic Electronics: Physics, Materials, Applications. 29: 50-56. DOI: 10.1016/j.orgel.2015.11.021  1
2015 Murdock SE, Hughes TF, Kwak HS, Goldberg A, Giesen DJ, Cao Y, Sanders J, Gavartin J, Dathar GKP, Halls MD. Discovery of new Anode SEI forming additives using an in silico evolutionary approach Ecs Transactions. 69: 67-74. DOI: 10.1149/06901.0067ecst  1
2015 Cabrera W, Halls MD, Chabal YJ. Chemical nature and control of high-k dielectric/III-V interfaces Ecs Transactions. 66: 65-76. DOI: 10.1149/06606.0065ecst  1
2015 Seidel TE, Goldberg A, Halls MD. Optical simulations for fractional fluorine terminated coatings on nanoimprint lithography masks Proceedings of Spie - the International Society For Optical Engineering. 9635. DOI: 10.1117/12.2197371  1
2015 Chopra TP, Longo RC, Cho K, Halls MD, Thissen P, Chabal YJ. Ethylenediamine Grafting on Oxide-Free H-, 1/3 ML F-, and Cl-Terminated Si(111) Surfaces Chemistry of Materials. 27: 6268-6281. DOI: 10.1021/acs.chemmater.5b03156  1
2014 Halls MD, Giesen DJ, Hughes TF, Goldberg A, Cao Y, Kwak HS, Gavartin J. Virtual screening for OLED materials Proceedings of Spie - the International Society For Optical Engineering. 9183. DOI: 10.1117/12.2066565  1
2014 Seidel TE, Goldberg A, Halls MD. Fluorine coatings for nanoimprint lithography masks Proceedings of Spie - the International Society For Optical Engineering. 9049. DOI: 10.1117/12.2057117  1
2014 Seidel TE, Halls MD, Goldberg A, Elam JW, Mane A, Current MI. Atomic layer deposition of dopants for recoil implantation in finFET sidewalls Proceedings of the International Conference On Ion Implantation Technology. DOI: 10.1109/IIT.2014.6940009  1
2014 Cabrera W, Halls MD, Povey IM, Chabal YJ. Role of interfacial aluminum silicate and silicon as barrier layers for atomic layer deposition of Al2O3 films on chemically cleaned InP(100) surfaces Journal of Physical Chemistry C. 118: 29164-29179. DOI: 10.1021/jp5052084  1
2014 Cabrera W, Halls MD, Povey IM, Chabal YJ. Surface oxide characterization and interface evolution in atomic layer deposition of Al2O3 on InP(100) studied by in situ infrared spectroscopy Journal of Physical Chemistry C. 118: 5862-5871. DOI: 10.1021/jp412455y  1
2013 Halls MD, Giesen DJ, Hughes TF, Goldberg A, Cao Y. High-throughput quantum chemistry and virtual screening for OLED material components Proceedings of Spie - the International Society For Optical Engineering. 8829. DOI: 10.1117/12.2025092  1
2013 Bochevarov AD, Harder E, Hughes TF, Greenwood JR, Braden DA, Philipp DM, Rinaldo D, Halls MD, Zhang J, Friesner RA. Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences International Journal of Quantum Chemistry. 113: 2110-2142. DOI: 10.1002/qua.24481  1
2012 Kwon J, Saly M, Halls MD, Kanjolia RK, Chabal YJ. Substrate selectivity of ( tBu-Allyl)Co(CO) 3 during thermal atomic layer deposition of cobalt Chemistry of Materials. 24: 1025-1030. DOI: 10.1021/cm2029189  1
2012 Eyert V, Mavromaras A, Rigby D, Wolf W, Christensen M, Halls M, Freeman C, Saxe P, Wimmer E. Atomistic simulations of microelectronic materials: Prediction of mechanical, thermal, and electrical properties Molecular Modeling and Multiscaling Issues For Electronic Material Applications. 3-24. DOI: 10.1007/978-1-4614-1728-6_1  1
2011 Roodenko K, Halls MD, Gogte Y, Seitz O, Veyan JF, Chabal YJ. Nature of hydrophilic aluminum fluoride and oxyaluminum fluoride surfaces resulting from XeF2 treatment of Al and Al2O3 Journal of Physical Chemistry C. 115: 21351-21357. DOI: 10.1021/jp207839w  1
2010 Dai M, Kwon J, Halls MD, Gordon RG, Chabal YJ. Surface and interface processes during atomic layer deposition of copper on silicon oxide. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 3911-7. PMID 20092316 DOI: 10.1021/la903212c  1
2010 Wasslen YA, Tois E, Haukka S, Kreisel KA, Yap GP, Halls MD, Barry ST. A family of heteroleptic titanium guanidinates: synthesis, thermolysis, and surface reactivity. Inorganic Chemistry. 49: 1976-82. PMID 20067239 DOI: 10.1021/ic902411h  1
2010 Mavromaras A, Rigby D, Wolf W, Christensen M, Halls M, Freeman C, Saxe P, Wimmer E. Computational materials engineering: Capabilities of atomic-scale prediction of mechanical, thermal, and electrical properties of microelectronic materials 2010 11th International Conference On Thermal, Mechanical and Multi-Physics Simulation, and Experiments in Microelectronics and Microsystems, Eurosime 2010. DOI: 10.1109/ESIME.2010.5464604  1
2010 Veyan JF, Halls MD, Rangan S, Aureau D, Yan XM, Chabal YJ. XeF2 -induced removal of SiO2 near Si surfaces at 300 K: An unexpected proximity effect. Journal of Applied Physics. 108. DOI: 10.1063/1.3517148  1
2010 Kwon J, Dai M, Halls MD, Chabal YJ. Suppression of substrate oxidation during ozone based atomic layer deposition of Al2 O3: Effect of ozone flow rate Applied Physics Letters. 97. DOI: 10.1063/1.3500821  1
2010 Halls MD, Tasaki K. High-throughput quantum chemistry and virtual screening for lithium ion battery electrolyte additives Journal of Power Sources. 195: 1472-1478. DOI: 10.1016/j.jpowsour.2009.09.024  1
2009 Dhar S, Seitz O, Halls MD, Choi S, Chabal YJ, Feldman LC. Chemical properties of oxidized silicon carbide surfaces upon etching in hydrofluoric acid. Journal of the American Chemical Society. 131: 16808-13. PMID 19919146 DOI: 10.1021/ja9053465  1
2009 Dai M, Wang Y, Kwon J, Halls MD, Chabal YJ. Nitrogen interaction with hydrogen-terminated silicon surfaces at the atomic scale. Nature Materials. 8: 825-30. PMID 19684585 DOI: 10.1038/nmat2514  1
2009 Goldberg A, Halls MD, Kung P, Liang JJ. Density functional theory study of Al23, Al26 and Al92 clusters Journal of Physics B: Atomic, Molecular and Optical Physics. 42. DOI: 10.1088/0953-4075/42/12/125103  1
2009 Halls MD. Molecular Simulation: Guest editorial Molecular Simulation. 35: 433. DOI: 10.1080/08927020902928887  1
2009 Kwon J, Dai M, Halls MD, Langereis E, Chabal YJ, Gordon RG. In situ infrared characterization during atomic layer deposition of lanthanum oxide Journal of Physical Chemistry C. 113: 654-660. DOI: 10.1021/jp806027m  1
2009 Halls MD, Tasaki K, Reynolds N. Virtual screening for lithium ion battery electrolyte additives Conference Proceedings - 2009 Aiche Annual Meeting, 09aiche 1
2009 Dai M, Kwon J, Chabal YJ, Halls MD, Gordon RG. FTIR study of copper agglomeration during atomic layer deposition of copper Materials Research Society Symposium Proceedings. 1155: 41-46.  1
2008 Kwon J, Dai M, Halls MD, Chabal YJ. Detection of a formate surface intermediate in the atomic layer deposition of high-k dielectrics using ozone Chemistry of Materials. 20: 3248-3250. DOI: 10.1021/cm703667h  1
2006 Knox JE, Halls MD, Hratchian HP, Schlegel HB. Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis Physical Chemistry Chemical Physics. 8: 1371-1377. PMID 16633618 DOI: 10.1039/b514898g  1
2006 Herbert HE, Halls MD, Hratchian HP, Raghavachari K. Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study. The Journal of Physical Chemistry. B. 110: 3336-43. PMID 16494348 DOI: 10.1021/jp055865j  1
2006 Knox JE, Halls MD, Schlegel HB. Guest species/discrete carbon nanotube inner phase charge transfer and external ionization Journal of Computational and Theoretical Nanoscience. 3: 398-404. DOI: 10.1166/jctn.2006.010  1
2005 Fenno RD, Halls MD, Raghavachari K. Hafnium oxide and zirconium oxide atomic layer deposition: initial precursor and potential side-reaction product pathways with H/Si(100)-2 x 1. The Journal of Physical Chemistry. B. 109: 4969-76. PMID 16863156 DOI: 10.1021/jp048663g  1
2005 Hsu JW, Lang DV, West KW, Loo YL, Halls MD, Raghavachari K. Probing occupied states of the molecular layer in Au-alkanedithiol-GaAs diodes. The Journal of Physical Chemistry. B. 109: 5719-23. PMID 16851619 DOI: 10.1021/jp044246s  1
2005 Halls MD, Raghavachari K. Carbon nanotube inner phase chemistry: the Cl- exchange SN2 reaction. Nano Letters. 5: 1861-6. PMID 16218699 DOI: 10.1021/nl050722u  1
2005 Rivillon S, Chabal YJ, Webb LJ, Michalak DJ, Lewis NS, Halls MD, Raghavachari K. Chlorination of hydrogen-terminated silicon (111) surfaces Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 23: 1100-1106. DOI: 10.1116/1.1861941  1
2004 Raghavachari K, Halls MD. Quantum chemical studies of semiconductor surface chemistry using cluster models Molecular Physics. 102: 381-393. DOI: 10.1080/00268970410001675590  1
2004 Halls MD, Raghavachari K. Infrared intensities of v(Si-H) on H/Si(100)-2×1: Effect of O incorporation and agglomeration Journal of Physical Chemistry B. 108: 19388-19391. DOI: 10.1021/jp046808d  1
2004 Halls MD, Raghavachari K. Importance of Steric Effects in Cluster Models of Silicon Surface Chemistry: ONIOM Studies of the Atomic Layer Deposition (ALD) of Al 2O 3 on H/Si(111) Journal of Physical Chemistry A. 108: 2982-2987. DOI: 10.1021/jp037014m  1
2004 Ross DJ, Halls MD, Nazri AG, Aroca RF. Raman scattering of complex sodium aluminum hydride for hydrogen storage Chemical Physics Letters. 388: 430-435. DOI: 10.1016/j.cplett.2004.03.039  1
2004 Halls MD, Raghavachari K. Atomic Layer Deposition Growth Reactions of Al 2O 3 on Si(100)-2×1 Journal of Physical Chemistry B. 108: 4058-4062.  1
2003 Mann DJ, Halls MD. Water alignment and proton conduction inside carbon nanotubes. Physical Review Letters. 90: 195503. PMID 12785955  1
2003 Halls MD, Raghavachari K. Atomic layer deposition of Al2O3 on H-passivated Si. I. Initial surface reaction pathways with H/Si(100)-2×1 Journal of Chemical Physics. 118: 10221-10226. DOI: 10.1063/1.1571513  1
2003 Halls MD, Raghavachari K, Frank MM, Chabal YJ. Atomic layer deposition of Al2O3 on H-passivated Si: Al(CH3)2OH surface reactions with H/Si(100)-2 × 1 Physical Review B - Condensed Matter and Materials Physics. 68: 1613021-1613024.  1
2002 Chen J, Liu H, Weimer WA, Halls MD, Waldeck DH, Walker GC. Noncovalent engineering of carbon nanotube surfaces by rigid, functional conjugated polymers. Journal of the American Chemical Society. 124: 9034-5. PMID 12148991 DOI: 10.1021/ja026104m  1
2002 Mann DJ, Halls MD. Ab initio simulations of oxygen atom insertion and substitutional doping of carbon nanotubes Journal of Chemical Physics. 116: 9014-9020. DOI: 10.1063/1.1470494  1
2002 Mann DJ, Halls MD. Ring-opening of the cyclopropyl radical in the condensed phase: A combined density functional theory/molecular mechanics quasiclassical trajectory study Physical Chemistry Chemical Physics. 4: 5066-5071. DOI: 10.1039/b206365d  1
2002 Mann DJ, Halls MD, Hase WL. Direct dynamics studies of CO-assisted carbon nanotube growth Journal of Physical Chemistry B. 106: 12418-12425. DOI: 10.1021/jp0255435  1
2002 Halls MD, Schlegel HB. Chemistry inside carbon nanotubes: The Menshutkin SN2 reaction Journal of Physical Chemistry B. 106: 1921-1925. DOI: 10.1021/jp0137165  1
2001 Halls MD, Tripp CP, Bernhard Schlegel H. Structure and infrared (IR) assignments for the OLED material: N,N'-diphenyl-N,N'-bis(1-naphthyl)-1,1′-biphenyl-4,4″-diamine (NPB) Physical Chemistry Chemical Physics. 3: 2131-2136. DOI: 10.1039/b101619i  1
2001 Halls MD, Schlegel HB. Molecular orbital study of the first excited state of the OLED material tris(8-hydroxyquinoline)aluminum(III) Chemistry of Materials. 13: 2632-2640. DOI: 10.1021/cm010121d  1
2001 Halls MD, Schlegel HB, Dewitt MJ, Drake GWF. Ab initio calculation of the a 3Σ+ u interaction potential and vibrational levels of 7Li2 Chemical Physics Letters. 339: 427-432. DOI: 10.1016/S0009-2614(01)00403-1  1
2001 Halls MD, Velkovski J, Schlegel HB. Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set Theoretical Chemistry Accounts. 105: 413-421. DOI: 10.1007/s002140000204  1
2000 Aroca RF, Clavijo RE, Halls MD, Schlegel HB. Surface-enhanced raman spectra of phthalimide. Interpretation of the SERS spectra of the surface complex formed on silver islands and colloids Journal of Physical Chemistry A. 104: 9500-9505.  1
1999 Halls MD, Schlegel HB. Comparison study of the prediction of Raman intensities using electronic structure methods Journal of Chemical Physics. 111: 8819-8824.  1
1998 Halls MD, Schlegel HB. Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities Journal of Chemical Physics. 109: 10587-10593. DOI: 10.1063/1.476518  1
1998 Halls MD, Aroca R. Vibrational spectra and structure of tris(8- hydroxyquinoline)aluminum(III) Canadian Journal of Chemistry. 76: 1730-1736.  1
1998 Halls MD, Aroca R, Terekhov DS, D'Ascanio A, Leznoff CC. Vibrational spectra of halophthalonitriles Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 54: 305-317.  1
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