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Mathew D. Halls
Mathew D. Halls
Senior Vice President, Schrödinger Inc.
Verified email at mhalls.com - Homepage
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Cited by
Cited by
Year
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
AD Bochevarov, E Harder, TF Hughes, JR Greenwood, DA Braden, ...
International Journal of Quantum Chemistry 113 (18), 2110-2142, 2013
18212013
Noncovalent engineering of carbon nanotube surfaces by rigid, functional conjugated polymers
J Chen, H Liu, WA Weimer, MD Halls, DH Waldeck, GC Walker
Journal of the American Chemical Society 124 (31), 9034-9035, 2002
9992002
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
MD Halls, J Velkovski, HB Schlegel
Theoretical Chemistry Accounts 105, 413-421, 2001
5122001
Water alignment and proton conduction inside carbon nanotubes
DJ Mann, MD Halls
Physical review letters 90 (19), 195503, 2003
3162003
Molecular orbital study of the first excited state of the OLED material tris (8-hydroxyquinoline) aluminum (III)
MD Halls, HB Schlegel
Chemistry of materials 13 (8), 2632-2640, 2001
2932001
Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
MD Halls, HB Schlegel
The Journal of chemical physics 109 (24), 10587-10593, 1998
2041998
Chemistry Inside Carbon Nanotubes:  the Menshutkin SN2 Reaction
MD Halls, HB Schlegel
The Journal of Physical Chemistry B 106 (8), 1921-1925, 2002
1742002
Comparison study of the prediction of Raman intensities using electronic structure methods
MD Halls, HB Schlegel
The Journal of chemical physics 111 (19), 8819-8824, 1999
1721999
Automated transition state search and its application to diverse types of organic reactions
LD Jacobson, AD Bochevarov, MA Watson, TF Hughes, D Rinaldo, ...
Journal of chemical theory and computation 13 (11), 5780-5797, 2017
1552017
Chemical properties of oxidized silicon carbide surfaces upon etching in hydrofluoric acid
S Dhar, O Seitz, MD Halls, S Choi, YJ Chabal, LC Feldman
Journal of the American Chemical Society 131 (46), 16808-16813, 2009
1332009
High-throughput quantum chemistry and virtual screening for lithium ion battery electrolyte additives
MD Halls, K Tasaki
Journal of Power Sources 195 (5), 1472-1478, 2010
1212010
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
VE Elfving, BW Broer, M Webber, J Gavartin, MD Halls, KP Lorton, ...
arXiv preprint arXiv:2009.12472, 2020
1162020
In situ infrared characterization during atomic layer deposition of lanthanum oxide
J Kwon, M Dai, MD Halls, E Langereis, YJ Chabal, RG Gordon
The Journal of Physical Chemistry C 113 (2), 654-660, 2009
1112009
Surface and interface processes during atomic layer deposition of copper on silicon oxide
M Dai, J Kwon, MD Halls, RG Gordon, YJ Chabal
Langmuir 26 (6), 3911-3917, 2010
1072010
Surface-enhanced Raman spectra of phthalimide. Interpretation of the SERS spectra of the surface complex formed on silver islands and colloids
RF Aroca, RE Clavijo, MD Halls, HB Schlegel
The Journal of Physical Chemistry A 104 (42), 9500-9505, 2000
1052000
Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis
JE Knox, MD Halls, HP Hratchian, HB Schlegel
Physical Chemistry Chemical Physics 8 (12), 1371-1377, 2006
1012006
Substrate Selectivity of (tBu-Allyl)Co(CO)3 during Thermal Atomic Layer Deposition of Cobalt
J Kwon, M Saly, MD Halls, RK Kanjolia, YJ Chabal
Chemistry of Materials 24 (6), 1025-1030, 2012
912012
Chlorination of hydrogen-terminated silicon (111) surfaces
S Rivillon, YJ Chabal, LJ Webb, DJ Michalak, NS Lewis, MD Halls, ...
Journal of Vacuum Science & Technology A 23 (4), 1100-1106, 2005
902005
Structure and infrared (IR) assignments for the OLED material: N, N′-diphenyl-N, N′-bis (1-naphthyl)-1, 1′-biphenyl-4, 4 ″-diamine (NPB)
MD Halls, CP Tripp, HB Schlegel
Physical Chemistry Chemical Physics 3 (11), 2131-2136, 2001
802001
Vibrational spectra and structure of tris (8-hydroxyquinoline) aluminum (III)
MD Halls, R Aroca
Canadian journal of chemistry 76 (11), 1730, 1998
791998
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