| 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 | 1691 | 2013 |
| 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 | 985 | 2002 |
| 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 | 503 | 2001 |
| Water alignment and proton conduction inside carbon nanotubes DJ Mann, MD Halls Physical Review Letters 90 (19), 195503, 2003 | 307 | 2003 |
| 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 | 293 | 2001 |
| 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 | 201 | 1998 |
| Chemistry Inside Carbon Nanotubes: the Menshutkin SN2 Reaction MD Halls, HB Schlegel The Journal of Physical Chemistry B 106 (8), 1921-1925, 2002 | 171 | 2002 |
| 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 | 169 | 1999 |
| 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 | 144 | 2017 |
| 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 | 126 | 2009 |
| 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 | 112 | 2010 |
| 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 | 106 | 2009 |
| 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 | 103 | 2010 |
| 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 | 103 | 2000 |
| 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 | 101 | 2020 |
| 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 | 98 | 2006 |
| 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 | 88 | 2005 |
| 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 | 87 | 2012 |
| 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 | 80 | 2001 |
| Vibrational spectra and structure of tris (8-hydroxyquinoline) aluminum (III) MD Halls, R Aroca Canadian journal of chemistry 76 (11), 1730, 1998 | 78 | 1998 |
Alexander GoldbergSchrödinger Inc.Verified email at schrodinger.com
