Works matching AU Allinger, Norman L.

Results: 77

Molecular mechanics (MM4) calculations on conjugated hydrocarbons.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 5/6, p. 695, doi. 10.1002/(SICI)1096-987X(199604)17:5/6<695::AID-JCC8>3.0.CO;2-P

By:

Nevins, Neysa;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Hyperconjugative effects on carbon-Carbon bond lengths in molecular mechanics (MM4).

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 5/6, p. 747, doi. 10.1002/(SICI)1096-987X(199604)17:5/6<747::AID-JCC10>3.0.CO;2-5

By:

Allinger, Norman L.;
Chen, Kuohsiang;
Katzenellenbogen, J. A.;
Wilson, Scott R.;
Anstead, Gregory M.

Publication type:

Article

Molecular mechanics (MM4) calculations on alkenes.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 5/6, p. 669, doi. 10.1002/(SICI)1096-987X(199604)17:5/6<669::AID-JCC7>3.0.CO;2-S

By:

Nevins, Neysa;
Chen, Kuohsiang;
Allinger, Norman L.

Publication type:

Article

An improved force field (MM4) for saturated hydrocarbons.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 5/6, p. 642, doi. 10.1002/(SICI)1096-987X(199604)17:5/6<642::AID-JCC6>3.0.CO;2-U

By:

Allinger, Norman L.;
Chen, Kuohsiang;
Lii, Jenn-Huei

Publication type:

Article

Editorial.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 5/6, p. 489, doi. 10.1002/jcc.540170502

By:

Allinger, Norman L.;
von R. Schleyer, Paul

Publication type:

Article

Molecular mechanics (MM4) vibrational frequency calculations for alkenes and conjugated hydrocarbons.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 5/6, p. 730, doi. 10.1002/(SICI)1096-987X(199604)17:5/6<730::AID-JCC9>3.0.CO;2-V

By:

Nevins, Neysa;
Allinger, Norman L.

Publication type:

Article

Editorial.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 4, p. 385, doi. 10.1002/jcc.540170402

By:

Allinger, Norman L.;
von R. Schleyer, Paul

Publication type:

Article

Molecular mechanics (MM3) calculations on azoxy compounds.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 12, p. 1446, doi. 10.1002/jcc.540151214

By:

Fan, Yi;
Allinger, Norman L.

Publication type:

Article

Expanding molecular dynamics simulations to the NMR time scale. I. Studies of conformational interconversions of 1, 1-difluoro-4, 4-dimethylcycloheptane using MM3-MD.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 769, doi. 10.1002/jcc.540150709

By:

Li, Fanbing;
Cui, Weili;
Allinger, Norman L.

Publication type:

Article

Force field calculations (MM3) on glyoxal, quinones, and related compounds.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 3, p. 251, doi. 10.1002/jcc.540150302

By:

Allinger, Norman L.;
Fan, Yi

Publication type:

Article

Molecular mechanics (MM3) calculations on alkyl radicals.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 3, p. 283, doi. 10.1002/jcc.540150304

By:

Liu, Ruifeng;
Allinger, Norman L.

Publication type:

Article

A molecular mechanics study of alkyl peroxides.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 7, p. 755, doi. 10.1002/jcc.540140702

By:

Chen, Kuohsiang;
Allinger, Norman L.

Publication type:

Article

Molecular mechanics calculations (MM3) on sulfones.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 6, p. 655, doi. 10.1002/jcc.540140605

By:

Allinger, Norman L.;
Fan, Yi

Publication type:

Article

Editorial.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 1, p. 1, doi. 10.1002/jcc.540140102

By:

Allinger, Norman L.;
Von R. Schleyer, Paul

Publication type:

Article

Intensities of infrared bands in molecular mechanics (MM3).

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 9, p. 1138, doi. 10.1002/jcc.540130914

By:

Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Heats of formation of organic molecules by Ab Initio calculations: Carboxylic acids and esters.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 7, p. 838, doi. 10.1002/jcc.540130707

By:

Allinger, Norman L.;
Schmitz, Lawrence R.;
Motoc, Ioan;
Bender, Charles;
Labanowski, Jan K.

Publication type:

Article

The MM3 force field for amides, polypeptides and proteins.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 2, p. 186, doi. 10.1002/jcc.540120208

By:

Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Molecular mechanics (MM3) calculations on conjugated hydrocarbons.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 7, p. 868, doi. 10.1002/jcc.540110709

By:

Allinger, Norman L.;
Li, Fanbing;
Yan, Liqun;
Tai, Julia C.

Publication type:

Article

Molecular mechanics. The MM3 force field for alkenes.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 7, p. 848, doi. 10.1002/jcc.540110708

By:

Allinger, Norman L.;
Li, Fanbing;
Yan, Liqun

Publication type:

Article

A molecular mechanics (MM2) study of Furan, Thiophene, and related compounds.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 5, p. 635, doi. 10.1002/jcc.540100506

By:

Tai, Julia C.;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Molecular mechanics (MM2) calculations on peptides and on the protein Crambin using the CYBER 205.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 4, p. 503, doi. 10.1002/jcc.540100408

By:

Lii, Jenn-Huei;
Gallion, Steven;
Bender, Charles;
Wikström, Håkan;
Allinger, Norman L.;
Flurchick, Kenneth M.;
Teeter, M. M.

Publication type:

Article

Hydrogen bonding in MM2.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 591, doi. 10.1002/jcc.540090602

By:

Allinger, Norman L.;
Kok, Randall A.;
Imam, Mita R.

Publication type:

Article

Rotation around the C1C2 bond of propylamine, an ab initio study.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 460, doi. 10.1002/jcc.540090504

By:

Schmitz, Lawrence R.;
Allinger, Norman L.;
Profeta, Salvatore

Publication type:

Article

The stepwise heats of hydrogenation of barrelene, an ab initio study.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 281, doi. 10.1002/jcc.540090402

By:

Schmitz, Lawrence R.;
Allinger, Norman L.;
Flurchick, Kenneth M.

Publication type:

Article

Benzene, aromatic rings, van der Waals molecules, and crystals of aromatic molecules in molecular mechanics (MM3).

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1146, doi. 10.1002/jcc.540080812

By:

Allinger, Norman L.;
Lii, Jenn-Huei

Publication type:

Article

A force field for allenes and for nonlinear acetylenes within the MM2 approximation.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1225, doi. 10.1002/jcc.540080818

By:

Allinger, Norman L.;
Pathiaseril, Ahammadunny

Publication type:

Article

On the out-of-plane deformation of aromatic rings, and its representation by molecular mechanics.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 7, p. 1051, doi. 10.1002/jcc.540080713

By:

Liljefors, Tommy;
Tai, Julia C.;
Li, Shusen;
Allinger, Norman L.

Publication type:

Article

The MMP2 calculational method.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 5, p. 581, doi. 10.1002/jcc.540080504

By:

Sprague, Joseph T.;
Tai, Julia C.;
Yuh, Young;
Allinger, Norman L.

Publication type:

Article

A note on torsional force constants in molecular mechanics for a methyl group attached to a conjugated system.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 478, doi. 10.1002/jcc.540060517

By:

Liljefors, Tommy;
Allinger, Norman L.

Publication type:

Article

The effect of electronegative atoms on the structures of hydrocarbons. ab initio calculations on molecules containing fluorine or (carbonyl) oxygen.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 331, doi. 10.1002/jcc.540060502

By:

Allinger, Norman L.;
Schäfer, Lothar;
Siam, K.;
Klimkowski, V. J.;
Van Alsenoy, C.

Publication type:

Article

A molecular mechanics treatment of the anomeric effect.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 4, p. 326, doi. 10.1002/jcc.540050408

By:

Nørskov-Lauritsen, Leif;
Allinger, Norman L.

Publication type:

Article

Isotope effects in molecular mechanics ( MM2). Calculations deuterium compounds.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 3, p. 399, doi. 10.1002/jcc.540040315

By:

Allinger, Norman L.;
Flanagan, Heather L.

Publication type:

Article

Ab initio studies of structural features not easily amenable to experiment. 22. Structural aspects of a long-chain hydrocarbon ( n-nonane) and a study of the transferability of electronic effects through CC single bonds.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 269, doi. 10.1002/jcc.540030220

By:

Scarsdale, J. N.;
Sellers, H. L.;
Schäfer, Lothar;
Allinger, Norman L.

Publication type:

Article

Pitfalls in the use of the torsion angle driving method for the calculation of conformational interconversions.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 1, p. 40, doi. 10.1002/jcc.540030108

By:

Burkert, Ulrich;
Allinger, Norman L.

Publication type:

Article

Graphite: A molecular mechanics treatment.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 3, p. 257, doi. 10.1002/jcc.540010306

By:

Sprague, Joseph T.;
Allinger, Norman L.

Publication type:

Article

Ab initio calculations of the rotational potential functions for propylamine and ethylmethylamine.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 3, p. 281, doi. 10.1002/jcc.540010310

By:

Allinger, Norman L.;
Burkert, Ulrich;
Profeta, Salvatore

Publication type:

Article

Heats of formation of organic molecules by ab initio methods: Thiaalkanes.

Published in:

Heteroatom Chemistry, 1992, v. 3, n. 1, p. 69, doi. 10.1002/hc.520030113

By:

Allinger, Norman L.;
Yang, Linrong;
Motoc, Ioan;
Bender, Charles;
Labanowski, Jan K.

Publication type:

Article

The structure of the bitetrahedryl molecule-A major shift due to electron correlation: Effects of carbonyl substituents, implications for the structure of coupled tricyclo[3.1.0.02,6]hexyl, and extension to cubylcubane.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 4, p. 953, doi. 10.1002/qua.560420430

By:

Xie, Yaoming;
Schaefer, Henry F.;
Aped, Pinchas;
Chen, Kuohsiang;
Allinger, Norman L.

Publication type:

Article

Catenanes: A molecular mechanics analysis of the (C13H26)2 Structure 13-13 D2.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 1, p. 124, doi. 10.1002/jcc.24193

By:

Lii, Jenn‐Huei;
Allinger, Norman L.;
Hu, Ching‐Han;
Schaefer, Henry F.

Publication type:

Article

Understanding molecular structure from molecular mechanics.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 4, p. 295, doi. 10.1007/s10822-011-9422-4

By:

Allinger, Norman L.

Publication type:

Article

Molecular mechanics (MM4) study of amines.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 15, p. 2391, doi. 10.1002/jcc.20737

By:

Kuo-Hsiang Chen;
Jenn-Huei Lii;
Yi Fan;
Allinger, Norman L.

Publication type:

Article

Alcohols, ethers, carbohydrates, and related compounds. III. The 1,2-dimethoxyethane system ( Throughout this article bond lengths are given in Å, angles in degrees, and energies in kcal/mol, unless otherwise stated. For computational details, definitions, and parameters, see article I of this group, particularly ref. 4 b in that article.)

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1490

By:

Jenn-Huei Lii;
Kuo-Hsiang Chen;
T. Bruce Grindley;
Norman L. Allinger

Publication type:

Article

Alcohols, ethers, carbohydrates, and related compounds. IV. carbohydrates ( Throughout this article bond lengths are given in Å, angles in degrees, and energies in kcal/mol, unless otherwise stated. For computational details, definitions, and parameters, see article I of this group, particularly ref. 4 b in that article.)

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1504

By:

Jenn-Huei Lii;
Kuo-Hsiang Chen;
Norman L. Allinger

Publication type:

Article

Alcohols, ethers, carbohydrates, and related compounds. II. The anomeric effect ( Throughout this article bond lengths are given in Å, angles in degrees, and energies in kcal/mol, unless otherwise stated. For computational details, definitions, and parameters, see article I of this group, particularly ref. 4 b in that article.)

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1473

By:

Jenn-Huei Lii;
Kuo-Hsiang Chen;
Kathleen A. Durkin;
Norman L. Allinger

Publication type:

Article

Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1447

By:

Norman L. Allinger;
Kuo-Hsiang Chen;
Jenn-Huei Lii;
Kathleen A. Durkin

Publication type:

Article

Molecular mechanics (MM3) calculations on lithium amide compounds.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 319, doi. 10.1002/jcc.10161

By:

Yoshida, Takashi;
Sakakibara, Kazuhisa;
Asami, Masatoshi;
Chen, Kuo-Hsiang;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1476, doi. 10.1002/jcc.1101

By:

Langley, Charles H.;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Molecular mechanics calculations on carbonyl compounds. III. Cycloketones.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1451, doi. 10.1002/jcc.1100

By:

Langley, Charles H.;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Editors' preface.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. vii, doi. 10.1002/jcc.1115

By:

Frenking, Gernot;
Allinger, Norman L.

Publication type:

Article

Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 13, p. 1426, doi. 10.1002/jcc.1099

By:

Langley, Charles H.;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article