Frank J. Devlin

Overview

Best Publications

• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

  P. J. Stephens;F. J. Devlin;C. F. Chabalowski;M. J. Frisch

  31476
  Citations

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

  B. Mennucci;J. Tomasi;R. Cammi;J. R. Cheeseman

  826
  Citations

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

  J.R. Cheeseman;M.J. Frisch;F.J. Devlin;P.J. Stephens

  650
  Citations

• Calculation of Optical Rotation Using Density Functional Theory

  P. J. Stephens;F. J. Devlin;J. R. Cheeseman;M. J. Frisch

  517
  Citations

• The determination of the absolute configurations of chiral molecules using vibrational circular dichroism (VCD) spectroscopy

  Philip J. Stephens;Frank J. Devlin;Jian-Jung Pan

  490
  Citations

• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals

  F. J. Devlin;J. W. Finley;P. J. Stephens;M. J. Frisch

  441
  Citations

• Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence

  James R. Cheeseman;Michael J. Frisch;Frank J. Devlin;Philip J. Stephens

  397
  Citations

• Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy

  P.J. Stephens;F.J. Devlin

  302
  Citations

• Theoretical calculation of vibrational circular dichroism spectra

  P. J. Stephens;F. J. Devlin;C. S. Ashvar;C. F. Chabalowski

  231
  Citations

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

  F. J. Devlin;P. J. Stephens;J. R. Cheeseman;M. J. Frisch

  210
  Citations

• Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory

  P. J. Stephens;F. J. Devlin;J. R. Cheeseman;M. J. Frisch

  187
  Citations

• Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism

  P. J. Stephens;D. M. Mccann;F. J. Devlin;J. R. Cheeseman

  185
  Citations

• Determination of the absolute configuration of a chiral oxadiazol-3-one calcium channel blocker, resolved using chiral chromatography, via concerted density functional theory calculations of its vibrational circular dichroism, electronic circular dichroism, and optical rotation.

  P. J. Stephens;F. J. Devlin;F. Gasparrini;A. Ciogli

  165
  Citations

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

  P.J. Stephens;F.J. Devlin;J.R. Cheeseman;M.J. Frisch

  163
  Citations

• Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate

  P. J. Stephens;D. M. Mccann;F. J. Devlin;A. B. Smith

  158
  Citations

• Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: the supramolecular tetramer of S-2,2'-dimethyl-biphenyl-6,6'-dicarboxylic acid.

  M. Urbanova;V. Setnicka;F. J. Devlin;P. J. Stephens

  142
  Citations

• Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: the iridoids plumericin and isoplumericin.

  Stephens Pj;Pan Jj;Devlin Fj;Krohn K

  141
  Citations

• Coupled-cluster calculations of optical rotation

  Kenneth Ruud;Philip J. Stephens;Frank J. Devlin;Peter R. Taylor

  141
  Citations

• VCD Spectroscopy for Organic Chemists

  Philip J. Stephens;Frank J. Devlin;James R. Cheeseman

  133
  Citations

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

  P.J Stephens;F.J Devlin;J.R Cheeseman;M.J Frisch

  132
  Citations

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

  P. J. Stephens;C. S. Ashvar;F. J. Devlin;J. R. Cheeseman

  78
  Citations