J
James R. Cheeseman
Researcher at Yale University
Publications - 44
Citations - 6712
James R. Cheeseman is an academic researcher from Yale University. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 31, co-authored 42 publications receiving 6181 citations. Previous affiliations of James R. Cheeseman include University of Central Arkansas & Hebrew University of Jerusalem.
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A comparison of models for calculating nuclear magnetic resonance shielding tensors
TL;DR: In this article, the direct implementation of the GIAO and CSGT methods for calculating nuclear magnetic shielding tensors at both the Hartree-Fock and density functional levels of theory is presented.
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Properties of atoms in molecules: atomic volumes
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Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules
Benedetta Mennucci,Jacopo Tomasi,Roberto Cammi,James R. Cheeseman,Michael J. Frisch,Frank J. Devlin,S. Gabriel,Philip J. Stephens +7 more
TL;DR: In this paper, a new theory of solvent effects on the optical rotations of chiral molecules is presented, where the frequency-dependent electric dipole−magnetic dipole polarizability, βαβ(ν), is calculated using density functional theory (DFT).
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Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
TL;DR: The first application of the density functional theory (DFT) to the calculation of atomic axial tensors (AATs) is reported in this paper, where analytical derivative methods and gauge-invariant atomic orbitals (GIAOs) are employed.
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Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence
TL;DR: In this article, Hartree−Fock (HF) and density functional theory (DFT) calculations of the electric dipole−magnetic dipole polarizability βαβ are reported for the chiral molecules methyloxirane (1) and tr...