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Results: 1-25/37
Authors:
Halls, MD
Tripp, CP
Schlegel, HB
Citation: Md. Halls et al., Structure and infrared (IR) assignments for the OLED material: N,N '-diphenyl-N,N '-bis(1-naphthyl)-1,1 '-biphenyl-4,4 '-diamine (NPB), PHYS CHEM P, 3(11), 2001, pp. 2131-2136
Authors:
Halls, MD
Velkovski, J
Schlegel, HB
Citation: Md. Halls et al., 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, THEOR CH AC, 105(6), 2001, pp. 413-421
Authors:
Halls, MD
Schlegel, HB
Citation: Md. Halls et Hb. Schlegel, Molecular orbital study of the first excited state of the OLED material tris(8-hydroxyquinoline)aluminum(III), CHEM MATER, 13(8), 2001, pp. 2632-2640
Authors:
Cross, JB
Smith, SM
Schlegel, HB
Citation: Jb. Cross et al., Molecular orbital studies of titanium nitride chemical vapor deposition: Imido dimer formation and elimination reactions, CHEM MATER, 13(3), 2001, pp. 1095-1100
Authors:
Yu, ZK
Wittbrodt, JM
Xia, AB
Heeg, MJ
Schlegel, HB
Winter, CH
Citation: Zk. Yu et al., Hydrogen and dihydrogen bonding as important features of the reactivity ofthe bridging hydride in pyrazolate-bridged dialuminum complexes, ORGANOMETAL, 20(21), 2001, pp. 4301-4303
Authors:
Chen, XC
Wen, Z
Xian, M
Wang, K
Ramachandran, N
Tang, XP
Schlegel, HB
Mutus, B
Wang, PG
Citation: Xc. Chen et al., Fluorophore-labeled S-nitrosothiols, J ORG CHEM, 66(18), 2001, pp. 6064-6073
Authors:
Iyengar, SS
Schlegel, HB
Millam, JM
Voth, GA
Scuseria, GE
Frisch, MJ
Citation: Ss. Iyengar et al., Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals. II. Generalizations based on mass-weighting, idempotency, energyconservation and choice of initial conditions, J CHEM PHYS, 115(22), 2001, pp. 10291-10302
Authors:
Li, XS
Millam, JM
Schlegel, HB
Citation: Xs. Li et al., Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2 -> CO+H2CO, J CHEM PHYS, 115(15), 2001, pp. 6907-6912
Authors:
Kudin, KN
Scuseria, GE
Schlegel, HB
Citation: Kn. Kudin et al., A redundant internal coordinate algorithm for optimization of periodic systems, J CHEM PHYS, 114(7), 2001, pp. 2919-2923
Authors:
Schlegel, HB
Millam, JM
Iyengar, SS
Voth, GA
Daniels, AD
Scuseria, GE
Frisch, MJ
Citation: Hb. Schlegel et al., Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals, J CHEM PHYS, 114(22), 2001, pp. 9758-9763
Authors:
Li, XS
Millam, JM
Schlegel, HB
Citation: Xs. Li et al., Glyoxal photodissociation. An ab initio direct classical trajectory study of C2H2O2 -> H-2+2 CO, J CHEM PHYS, 114(20), 2001, pp. 8897-8904
Authors:
Li, XS
Schlegel, HB
Citation: Xs. Li et Hb. Schlegel, Photodissociation of glyoxal: Resolution of a paradox, J CHEM PHYS, 114(1), 2001, pp. 8-10
Authors:
Yelamos, C
Gust, KR
Baboul, AG
Heeg, MJ
Schlegel, HB
Winter, CH
Citation: C. Yelamos et al., Early transition metal complexes containing 1,2,4-triazolato and tetrazolato ligands: Synthesis, structure, and molecular orbital studies, INORG CHEM, 40(25), 2001, pp. 6451-6462
Authors:
Cross, JB
Schlegel, HB
Citation: Jb. Cross et Hb. Schlegel, Molecular orbital studies of titanium nitride chemical vapor deposition: gas phase beta-elimination, CHEM P LETT, 340(3-4), 2001, pp. 343-347
Authors:
Halls, MD
Schlegel, HB
DeWitt, MJ
Drake, GWF
Citation: Md. Halls et al., Ab initio calculation of the a (3)Sigma(+)(u) interaction potential and vibrational levels of Li-7(2), CHEM P LETT, 339(5-6), 2001, pp. 427-432
Authors:
Njus, D
Wigle, M
Kelley, PM
Kipp, BH
Schlegel, HB
Citation: D. Njus et al., Mechanism of ascorbic acid oxidation by cytochrome b(561), BIOCHEM, 40(39), 2001, pp. 11905-11911
Authors:
Bach, RD
Baboul, AG
Schlegel, HB
Citation: Rd. Bach et al., Inversion versus retention of configuration for nucleophilic substitution at vinylic carbon, J AM CHEM S, 123(24), 2001, pp. 5787-5793
Authors:
Kotra, LP
Cross, JB
Shimura, Y
Fridman, R
Schlegel, HB
Mobashery, S
Citation: Lp. Kotra et al., Insight into the complex and dynamic process of activation of matrix metalloproteinases, J AM CHEM S, 123(13), 2001, pp. 3108-3113
Authors:
Lu, JM
Wittbrodt, JM
Wang, K
Wen, Z
Schlegel, HB
Wang, PG
Cheng, JP
Citation: Jm. Lu et al., NO affinities of S-nitrosothiols: A direct experimental and computational investigation of RS-NO bond dissociation energies, J AM CHEM S, 123(12), 2001, pp. 2903-2904
Authors:
Bakken, V
Danovich, D
Shaik, S
Schlegel, HB
Citation: V. Bakken et al., A single transition state serves two mechanisms: An ab initio classical trajectory study of the electron transfer and substitution mechanisms in reactions of ketyl radical anions with alkyl halides, J AM CHEM S, 123(1), 2001, pp. 130-134
Authors:
Schlegel, HB
Citation: Hb. Schlegel, Perspective on "Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory" - Pulay P (1969) Mol Phys 17: 197-204, THEOR CH AC, 103(3-4), 2000, pp. 294-296
Authors:
Aroca, RF
Clavijo, RE
Halls, MD
Schlegel, HB
Citation: Rf. Aroca et al., Surface-enhanced Raman spectra of phthalimide. Interpretation of the SERS spectra of the surface complex formed on silver islands and colloids, J PHYS CH A, 104(42), 2000, pp. 9500-9505
Authors:
Sawilowsky, EF
Meroueh, O
Schlegel, HB
Hase, WL
Citation: Ef. Sawilowsky et al., Structures, energies, and electrostatics for methane complexed with alumina clusters, J PHYS CH A, 104(21), 2000, pp. 4920-4927
Authors:
McGill, AD
Zhang, W
Wittbrodt, J
Wang, JQ
Schlegel, HB
Wang, PG
Citation: Ad. Mcgill et al., para-substituted N-nitroso-n-oxybenzenamine ammonium salts: A new class ofredox-sensitive nitric oxide releasing compounds, BIO MED CH, 8(2), 2000, pp. 405-412
Authors:
Cross, JB
Schlegel, HB
Citation: Jb. Cross et Hb. Schlegel, Molecular orbital studies of titanium nitride chemical vapor deposition: Gas phase complex formation, ligand exchange, and elimination reactions, CHEM MATER, 12(8), 2000, pp. 2466-2474