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

Journal of computational chemistry, 2016-01, Vol.37 (1), p.124-129

2016

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A Heteroleptic Palladium(II) Complex Containing a Bidentate Carbene/Amido Ligand and 3-(Trifluoromethyl)-5-(2-pyridyl)pyrazolate: Fast Catalyst Activation in the Heck Coupling Reaction

Organometallics, 2010-12, Vol.29 (23), p.6473-6481

2010

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Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

Journal of computer-aided molecular design, 2023-12, Vol.37 (12), p.607-656

2023

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An improved force field (MM4) for saturated hydrocarbons

Journal of computational chemistry, 1996-04, Vol.17 (5-6), p.642-668

1996

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Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydrates

Journal of computational chemistry, 1999-11, Vol.20 (15), p.1593-1603

1999

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Accurate prediction of the enthalpies of formation for xanthophylls

Journal of computational chemistry, 2011-11, Vol.32 (15), p.3175-3187

2011

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Well-defined palladium(0) complexes bearing N-heterocyclic carbene and phosphine moieties: efficient catalytic applications in the Mizoroki-Heck reaction and direct C-H functionalization

Dalton transactions : an international journal of inorganic chemistry, 2016-01, Vol.45 (25), p.10375-10388

2016

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Directional hydrogen bonding in the MM3 force field: II

Journal of computational chemistry, 1998-07, Vol.19 (9), p.1001-1016

1998

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Alcohols, ethers, carbohydrates, and related compounds. IV. carbohydrates

Journal of computational chemistry, 2003-09, Vol.24 (12), p.1504-1513

2003

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Molecular mechanics (MM4) study of amines

Journal of computational chemistry, 2007-11, Vol.28 (15), p.2391-2412

2007

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

Journal of computational chemistry, 2003-09, Vol.24 (12), p.1447-1472

2003

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Molecular Mechanics (MM4) Studies on Unusually Long Carbon–Carbon Bond Distances in Hydrocarbons

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2774-2778

2016

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Alcohols, ethers, carbohydrates, and related compounds. II. The anomeric effect

Journal of computational chemistry, 2003-09, Vol.24 (12), p.1473-1489

2003

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MM3 force field prediction of the enantioselective preference in the asymmetric synthesis of a chiral 2-cyclohexen-1-ol using a chiral lithium amide reagent

Tetrahedron, 2008-01, Vol.64 (3), p.575-581

2008

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The MM3 force field for amides, polypeptides and proteins

Journal of computational chemistry, 1991-03, Vol.12 (2), p.186-199

1991

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A molecular mechanics force field (MM3) for alcohols and ethers

Journal of the American Chemical Society, 1990-11, Vol.112 (23), p.8293-8307

1990

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Molecular mechanics (MM4) calculations on conjugated hydrocarbons

Journal of computational chemistry, 1996-04, Vol.17 (5-6), p.695-729

1996

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The Important Role of Lone-Pairs in Force Field (MM4) Calculations on Hydrogen Bonding in Alcohols

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11903-11913

2008

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Formation of CC-type palladacycles with assistance from an apparently innocent NH(CO) functional group

Chemical communications (Cambridge, England), 2012-06, Vol.48 (45), p.5632-5634

2012

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Molecular mechanics calculations on carbonyl compounds. III. Cycloketones

Journal of computational chemistry, 2001-10, Vol.22 (13), p.1451-1475

2001

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Alcohols, ethers, carbohydrates, and related compounds. III. The 1,2-dimethoxyethane system

Journal of computational chemistry, 2003-09, Vol.24 (12), p.1490-1503

2003

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How Small Can a Catenane Be?

Journal of chemical theory and computation, 2014-04, Vol.10 (4), p.1511-1517

2014

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An improved theoretical approach to the empirical corrections of density functional theory

Journal of computer-aided molecular design, 2012-02, Vol.26 (2), p.199-213

2012

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A Theoretical Approach for Accurate Predictions of the Enthalpies of Formation of Carotenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-11, Vol.114 (46), p.12334-12344

2010

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Conformational analysis of thioglycoside derivatives of histo-blood group ABH antigens using an ab initio-derived reparameterization of MM4: implications for design of non-hydrolysable mimetics

Journal of computer-aided molecular design, 2009-12, Vol.23 (12), p.845-852

2009

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

A Heteroleptic Palladium(II) Complex Containing a Bidentate Carbene/Amido Ligand and 3-(Trifluoromethyl)-5-(2-pyridyl)pyrazolate: Fast Catalyst Activation in the Heck Coupling Reaction

Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

An improved force field (MM4) for saturated hydrocarbons

Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydrates

Accurate prediction of the enthalpies of formation for xanthophylls

Well-defined palladium(0) complexes bearing N-heterocyclic carbene and phosphine moieties: efficient catalytic applications in the Mizoroki-Heck reaction and direct C-H functionalization

Directional hydrogen bonding in the MM3 force field: II

Alcohols, ethers, carbohydrates, and related compounds. IV. carbohydrates

Molecular mechanics (MM4) study of amines

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

Molecular Mechanics (MM4) Studies on Unusually Long Carbon–Carbon Bond Distances in Hydrocarbons

Alcohols, ethers, carbohydrates, and related compounds. II. The anomeric effect

MM3 force field prediction of the enantioselective preference in the asymmetric synthesis of a chiral 2-cyclohexen-1-ol using a chiral lithium amide reagent

The MM3 force field for amides, polypeptides and proteins

A molecular mechanics force field (MM3) for alcohols and ethers

Molecular mechanics (MM4) calculations on conjugated hydrocarbons

The Important Role of Lone-Pairs in Force Field (MM4) Calculations on Hydrogen Bonding in Alcohols

Formation of CC-type palladacycles with assistance from an apparently innocent NH(CO) functional group

Molecular mechanics calculations on carbonyl compounds. III. Cycloketones

Alcohols, ethers, carbohydrates, and related compounds. III. The 1,2-dimethoxyethane system

How Small Can a Catenane Be?

An improved theoretical approach to the empirical corrections of density functional theory

A Theoretical Approach for Accurate Predictions of the Enthalpies of Formation of Carotenes

Conformational analysis of thioglycoside derivatives of histo-blood group ABH antigens using an ab initio-derived reparameterization of MM4: implications for design of non-hydrolysable mimetics

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