J. Cheeseman

发表

Determination of the absolute configuration of [3(2)](1,4)barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism.

M. Frisch, P. Stephens, D. McCann, 2004, Journal of the American Chemical Society.

Gaussian 03, Revision E.01.

G. Scuseria, M. Frisch, G. Trucks, 2007 .

A comparison of models for calculating nuclear magnetic resonance shielding tensors

T. Keith, M. Frisch, G. Trucks, 1996 .

Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone

M. Frisch, P. Stephens, F. Devlin, 1997 .

Systematic Model Chemistries Based on Density Functional Theory: Comparison with traditional Models and with Experiment

M. Frisch, G. Trucks, J. Cheeseman, 1996 .

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

Philip J. Stephens, Michael J. Frisch, James R. Cheeseman, 1996 .

VCD Spectroscopy for Organic Chemists

P. Stephens, F. Devlin, J. Cheeseman, 2012 .

Can One Measure Resonance Raman Optical Activity?

P. Bouř, J. Cheeseman, Yunjie Xu, 2021, Angewandte Chemie.

Can One Measure Resonance Raman Optical Activity?

P. Bouř, J. Cheeseman, Yunjie Xu, 2021, Angewandte Chemie.

Conformational effects on optical rotation. 2-Substituted butanes.

K. Wiberg, J. Cheeseman, P. Vaccaro, 2005, The journal of physical chemistry. A.

Optical Activity of 1-Butene, Butane, and Related Hydrocarbons

K. Wiberg, M. Frisch, J. Cheeseman, 2004 .

Conformational effects on optical rotation. 3-substituted 1-butenes.

K. Wiberg, J. Cheeseman, P. Vaccaro, 2003, Journal of the American Chemical Society.

Effect of substituents and conformations on the optical rotations of cyclic oxides and related compounds. relationship between the anomeric effect and optical rotation.

K. Wiberg, J. Cheeseman, S. M. Wilson, 2007, The Journal of organic chemistry.

Conformational dynamics of carbohydrates: Raman optical activity of D-glucuronic acid and N-acetyl-D-glucosamine using a combined molecular dynamics and quantum chemical approach.

J. Cheeseman, P. Popelier, E. Blanch, 2015, Physical chemistry chemical physics : PCCP.

Unusual binary aggregates of perylene bisimide revealed by their electronic transitions in helium nanodroplets and DFT calculations.

J. Cheeseman, A. LaForge, F. Stienkemeier, 2021, Physical chemistry chemical physics : PCCP.

Supplementary Information

G. A. Petersson, P. Kollman, G. Scuseria, 2021 .

Experimental and theoretical polarized Raman linear difference spectroscopy of small molecules with a new alignment method using stretched polyethylene film.

J. Cheeseman, A. Rodger, L. Nafie, 2012, Analytical chemistry.

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

M. Frisch, P. Stephens, F. Devlin, 1996 .

Chiroptical properties of 2-chloropropionitrile.

J. Cheeseman, S. M. Wilson, P. Vaccaro, 2005, The journal of physical chemistry. A.

The Theory of IR and VCD Spectra

J. Cheeseman, 2012 .

Gaussian 09W, revision A. 02

Giovanni Scalmani, Vincenzo Barone, Benedetta Mennucci, 2009 .

Properties of atoms in molecules: atomic volumes

Cheng Chang, James R. Cheeseman, R. Bader, 1987 .

Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

G. Scuseria, M. Frisch, J. Cheeseman, 2003 .

Nonresonant optical activity of isolated organic molecules.

M. Frisch, J. Cheeseman, S. M. Wilson, 2005, The journal of physical chemistry. A.

Cavity ring-down polarimetry (CRDP): theoretical and experimental characterization

M. Frisch, J. Cheeseman, T. Müller, 2002 .

Absolute configuration of remisporines A & B.

J. Cheeseman, R. Williamson, E. Sherer, 2015, Organic & biomolecular chemistry.

NMR CHEMICAL SHIFTS. 3. A COMPARISON OF ACETYLENE, ALLENE, AND THE HIGHER CUMULENES

J. Cheeseman, K. Zilm, K. B. Wiberg, 1999 .

NMR Chemical Shifts. 1. The Role of Relative Atomic Orbital Phase in Determining the Sign of the Paramagnetic Terms: ClF, CH3F, CH3NH3+, FNH3+, and HC⋮CF

T. Keith, J. Cheeseman, K. Zilm, 1998 .

Computational molecular spectroscopy

Frank Neese, Vincenzo Barone, David C. Clary, 2021, Nature Reviews Methods Primers.

Determination of molecular structure using vibrational circular dichroism spectroscopy: the keto-lactone product of Baeyer-Villiger oxidation of (+)-(1R,5S)-bicyclo[3.3.1]nonane-2,7-dione.

P. Stephens, D. McCann, F. Devlin, 2005, The Journal of organic chemistry.

Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate.

M. Frisch, P. Stephens, F. Devlin, 2002, The Journal of organic chemistry.

Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities.

James R Cheeseman, Michael J Frisch, M. Frisch, 2011, Journal of chemical theory and computation.

Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules

J. Tomasi, M. Frisch, P. Stephens, 2002 .

Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes.

M. Frisch, P. Stephens, F. Devlin, 2002, Chirality.

Calculation of Raman optical activity spectra of methyl-β-D-glucose incorporating a full molecular dynamics simulation of hydration effects.

J. Cheeseman, P. Popelier, E. Blanch, 2011, Journal of the American Chemical Society.

Determination of the absolute configurations of natural products using TDDFT optical rotation calculations: the iridoid oruwacin.

P. Stephens, F. Devlin, J. Cheeseman, 2008, Journal of natural products.

Determination of absolute configuration using optical rotation calculated using density functional theory.

M. Frisch, P. Stephens, F. Devlin, 2002, Organic letters.

Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations?

M. Frisch, P. Stephens, D. McCann, 2005, Chirality.

Calculation of Optical Rotation Using Density Functional Theory

M. Frisch, P. Stephens, F. Devlin, 2001 .

Determination of absolute configuration using ab initio calculation of optical rotation.

M. Frisch, P. Stephens, F. Devlin, 2003, Chirality.

Conformational spaces of the gastrointestinal antisecretory chiral drug omeprazole: stereochemistry and tautomerism.

J. Cheeseman, I. Agranat, Hava Caner, 2006, Chirality.

Conformations of Steroid Hormones: Infrared and Vibrational Circular Dichroism Spectroscopy

J. Cheeseman, Yunjie Xu, A. Krin, 2023, Molecules.

Determination of absolute configuration using density functional theory calculation of optical rotation: chiral alkanes.

P. Stephens, D. McCann, J. Cheeseman, 2004, The Journal of organic chemistry.

Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence.

James R Cheeseman, Michael J Frisch, M. Frisch, 2006, Journal of chemical theory and computation.

Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: test calculations for Au, AuF, and Sn(n) cluster (n ≤ 20).

J. Cheeseman, P. Schwerdtfeger, R. Schäfer, 2011, The Journal of chemical physics.

The mechanics of hydrogen bond formation in conjugated systems

R. Bader, J. Cheeseman, M. T. Carroll, 1988 .

Origin of rotation and inversion barriers

Kenneth B. Wiberg, Keith E. Laidig, James R. Cheeseman, 1990 .

Substituent Effects. 6. Heterosubstituted Allyl Radicals. Comparison with Substituted Allyl Cations and Anions

M. Frisch, J. Cheeseman, J. Ochterski, 1995 .

Coupled-cluster calculations of optical rotation

Philip J. Stephens, Peter R. Taylor, Kenneth Ruud, 2003 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.

J. Cheeseman, G. Scalmani, C. Cappelli, 2017, Journal of chemical theory and computation.

Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones.

M. Frisch, P. Stephens, D. McCann, 2004, The Journal of organic chemistry.

Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes

J. Tomasi, M. Frisch, P. Stephens, 2000 .

Optical rotatory dispersion of 2,3-hexadiene and 2,3-pentadiene.

Micah L. Abrams, T. Crawford, W. L. Jorgensen, 2008, Journal of Physical Chemistry A.

Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials.

J. Cheeseman, P. Schwerdtfeger, Christoph van Wüllen, 2012, The Journal of chemical physics.

Nucleophilic addition to activated double bonds: predictions of reactivity from the Laplacian of the charge density

R. Osman, H. Weinstein, J. Cheeseman, 1989 .

Basis Set Dependence of Optical Rotation Calculations with Different Choices of Gauge.

J. Cheeseman, M. Caricato, Ty Balduf, 2022, The journal of physical chemistry. A.