Nicholas C. Handy - Publications

Affiliations: 
University of Cambridge, Cambridge, England, United Kingdom 
Area:
Quantum Chemistry
Website:
https://doi.org/10.1098/rsbm.2015.0002

296 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2012 Carter S, Bowman JM, Handy NC. Multimode calculations of rovibrational energies of C 2H 4 and C 2D 4 Molecular Physics. 110: 775-781. DOI: 10.1080/00268976.2012.669504  1
2011 Peach MJG, Tozer DJ, Handy NC. Exchange and correlation in density functional theory and quantum chemistry International Journal of Quantum Chemistry. 111: 563-569. DOI: 10.1002/Qua.22442  1
2009 Carter S, Handy NC, Bowman JM. High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes Molecular Physics. 107: 727-737. DOI: 10.1080/00268970802467986  1
2009 Handy NC. Exchange and dynamic correlation Molecular Physics. 107: 721-726. DOI: 10.1080/00268970802416074  1
2009 Handy NC. The importance of Colle-Salvetti for computational density functional theory Theoretical Chemistry Accounts. 123: 165-169. DOI: 10.1007/S00214-009-0522-3  1
2008 Kais S, Handy NC. Molecular Physics: Preface Molecular Physics. 106: 191. DOI: 10.1080/00268970801892671  1
2008 Carter S, Handy NC, Yamaguchi Y, Turney JM, Schaefer HF. Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule Molecular Physics. 106: 357-365. DOI: 10.1080/00268970701834658  1
2007 von Lilienfeld O, Léonard C, Handy NC, Carter S, Willeke M, Quack M. Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory. Physical Chemistry Chemical Physics : Pccp. 9: 5027-35. PMID 17851599 DOI: 10.1039/B704995A  1
2007 Cohen AJ, Tozer DJ, Handy NC. Evaluation of in density functional theory. The Journal of Chemical Physics. 126: 214104. PMID 17567187 DOI: 10.1063/1.2737773  1
2007 Bowman JM, Huang X, Handy NC, Carter S. Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential. The Journal of Physical Chemistry. A. 111: 7317-21. PMID 17439199 DOI: 10.1021/Jp070398M  1
2007 Tarroni R, Carter S, Handy NC. A theoretical spectroscopy study of the X3∑- and the A3Π states of the C2S radical Molecular Physics. 105: 1129-1137. DOI: 10.1080/00268970701218704  1
2006 Tew DP, Handy NC, Carter S. A reaction surface Hamiltonian study of malonaldehyde. The Journal of Chemical Physics. 125: 084313. PMID 16965018 DOI: 10.1063/1.2338891  1
2006 Peach MJ, Helgaker T, Sa?ek P, Keal TW, Lutnaes OB, Tozer DJ, Handy NC. Assessment of a Coulomb-attenuated exchange-correlation energy functional. Physical Chemistry Chemical Physics : Pccp. 8: 558-62. PMID 16482297 DOI: 10.1039/B511865D  1
2006 Galek PTA, Handy NC, Lester WA. Quantum Monte Carlo studies on small molecules Molecular Physics. 104: 3069-3085. DOI: 10.1080/00268970600962071  1
2006 Handy NC, Carter S, Yamaguchi Y, Li S, Turney JM, Schaefer HF. Rovibrational energy levels for the electronic ground state of AlOH Chemical Physics Letters. 427: 14-17. DOI: 10.1016/J.Cplett.2006.06.025  1
2005 Shieh JC, Wu JC, Li R, Chang JL, Lin YJ, Liao DW, Hayashi M, Mebel AM, Handy NC, Chen YT. Two-photon vibronic spectroscopy of allene at 7.0-10.5 eV: Experiment and theory Molecular Physics. 103: 229-248. DOI: 10.1080/00268970512331317354  1
2005 Carter S, Handy NC, Tarroni R. A variational method for the calculation of spin-rovibronic energy levels of any triatomic molecule in an electronic triplet state Molecular Physics. 103: 1131-1137. DOI: 10.1080/00268970412331332961  1
2005 Yanai T, Harrison RJ, Handy NC. Multiresolution quantum chemistry in multiwavelet bases: Time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations Molecular Physics. 103: 413-424. DOI: 10.1080/00268970412331319236  1
2005 Galek PTA, Handy NC, Cohen AJ, Chan GKL. Hartree-Fock orbitals which obey the nuclear cusp condition Chemical Physics Letters. 404: 156-163. DOI: 10.1016/J.Cplett.2005.01.071  1
2005 Bowman JM, Carter S, Handy NC. Progress in the quantum description of vibrational motion of polyatomic molecules Theory and Applications of Computational Chemistry. 251-267. DOI: 10.1016/B978-044451719-7/50054-8  1
2004 Watson MA, Handy NC, Cohen AJ, Helgaker T. Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets. The Journal of Chemical Physics. 120: 7252-61. PMID 15267634 DOI: 10.1063/1.1668633  1
2004 Carter S, Handy NC. Rovibrational energy levels of hydrogen peroxide, studied by MULTIMODE with a reaction path Hamiltonian. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 60: 2107-11. PMID 15248993 DOI: 10.1016/J.Saa.2003.11.016  1
2004 Carter S, Handy NC, Rosmus P. Comment on: "The Renner effect in triatomic molecules with application to CH2+, MgNC and NH2" by P. Jensen, T.E. Odaka, W.P. Kraemer, T. Hirano and P.R. Bunker. (Spectrochimica Acta A58 763-794 (2002)). Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 60: 735-6; author reply . PMID 14747101 DOI: 10.1016/S1386-1425(03)00314-7  1
2004 Handy NC. The molecular physics lecture 2004: (i) Density functional theory, (ii) quantum Monte Carlo Molecular Physics. 102: 2399-2409. DOI: 10.1080/00268970412331293848  1
2004 Tew DP, Handy NC, Carter S. The vibrations and tunnelling of malonaldehyde on a Møller-Plesset surface Molecular Physics. 102: 2217-2226. DOI: 10.1080/00268970410001734279  1
2004 Handy NC, Carter S. Large vibrational variational calculations using 'multimode' and an iterative diagonalization technique Molecular Physics. 102: 2201-2205. DOI: 10.1080/00268970410001728870  1
2004 Cohen AJ, Handy NC, Roos BO. Are Hartree-Fock atoms too small or too large? Physical Chemistry Chemical Physics. 6: 2928-2931. DOI: 10.1039/B402989P  1
2004 Burcl R, Carter S, Handy NC. Infrared intensities of furan, pyrrole and thiophene: Beyond the double harmonic approximation Physical Chemistry Chemical Physics. 6: 340-343. DOI: 10.1039/B310851A  1
2004 Yanai T, Tew DP, Handy NC. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Chemical Physics Letters. 393: 51-57. DOI: 10.1016/J.Cplett.2004.06.011  1
2004 Hachmann J, Galek PTA, Yanai T, Chan GKL, Handy NC. The nodes of Hartree-Fock wavefunctions and their orbitals Chemical Physics Letters. 392: 55-61. DOI: 10.1016/J.Cplett.2004.04.070  1
2004 McCormack DA, Baerends EJ, Van Lenthe E, Handy NC. Improving numerical integration through basis set expansion Theoretical Chemistry Accounts. 112: 410-418. DOI: 10.1007/S00214-004-0613-0  1
2003 Burcl R, Handy NC, Carter S. Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 59: 1881-93. PMID 12736074 DOI: 10.1016/S1386-1425(02)00421-3  1
2003 Tew DP, Handy NC, Carter S, Irle S, Bowman J. The internal coordinate path Hamiltonian; application to methanol and malonaldehyde Molecular Physics. 101: 3513-3525. DOI: 10.1080/0026897042000178079  1
2003 Tozer DJ, Handy NC. The importance of the asymptotic exchange-correlation potential in density functional theory Molecular Physics. 101: 2669-2675. DOI: 10.1080/0026897031000094443  1
2003 Colwell SM, Carter S, Handy NC. The rovibrational levels of ammonia Molecular Physics. 101: 523-544. DOI: 10.1080/00268970210159451  1
2003 Watson MA, Handy NC, Cohen AJ. Density functional calculations, using Slater basis sets, with exact exchange Journal of Chemical Physics. 119: 6475-6481. DOI: 10.1063/1.1604371  1
2003 Boese AD, Martin JML, Handy NC. The role of the basis set: Assessing density functional theory Journal of Chemical Physics. 119: 3005-3014. DOI: 10.1063/1.1589004  1
2003 Burcl R, Carter S, Handy NC. On the representation of potential energy surfaces of polyatomic molecules in normal coordinates: II. Parameterisation of the force field Chemical Physics Letters. 373: 357-365. DOI: 10.1016/S0009-2614(03)00552-9  1
2003 Léonard C, Carter S, Handy NC. The barrier to inversion of ammonia Chemical Physics Letters. 370: 360-365. DOI: 10.1016/S0009-2614(03)00107-6  1
2003 Caligiana A, Aquilanti V, Burcl R, Handy NC, Tew DP. Anharmonic frequencies and Berry pseudorotation motion in PF5 Chemical Physics Letters. 369: 335-344. DOI: 10.1016/S0009-2614(02)02024-9  1
2003 Tozer DJ, Handy NC, Cohen AJ. Fractional numbers of electrons in Kohn-Sham theory Chemical Physics Letters. 382: 203-210. DOI: 10.1016/J.Cplett.2003.10.025  1
2003 Burcl R, Carter S, Handy NC. Infrared intensities from the MULTIMODE code Chemical Physics Letters. 380: 237-244. DOI: 10.1016/J.Cplett.2003.08.099  1
2002 Léonard C, Handy NC, Carter S, Bowman JM. The vibrational levels of ammonia. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 58: 825-38. PMID 11991497 DOI: 10.1016/S1386-1425(01)00671-0  1
2002 Pahl FA, Handy NC. Plane waves and radial polynomials: A new mixed basis Molecular Physics. 100: 3199-3224. DOI: 10.1080/00268970210133206  1
2002 Carter S, Handy NC. The geometry and forcefield of acetylene Molecular Physics. 100: 681-698. DOI: 10.1080/00268970110105415  1
2002 Cohen AJ, Handy NC. Density functional generalized gradient calculations using Slater basis sets Journal of Chemical Physics. 117: 1470-1478. DOI: 10.1063/1.1485073  1
2002 Boese AD, Handy NC. New exchange-correlation density functionals: The role of the kinetic-energy density Journal of Chemical Physics. 116: 9559-9569. DOI: 10.1063/1.1476309  1
2002 Handy NC, Cohen AJ. A dynamical correlation functional Journal of Chemical Physics. 116: 5411-5418. DOI: 10.1063/1.1457432  1
2002 Lucks JB, Cohen AJ, Handy NC. Constructing a map from the electron density to the exchange-correlation potential Physical Chemistry Chemical Physics. 4: 4612-4618. DOI: 10.1039/B205854E  1
2002 Léonard C, Carter S, Handy NC. Theoretical determination of the vibrational levels of NH3 + with MULTIMODE Physical Chemistry Chemical Physics. 4: 4087-4095. DOI: 10.1039/B203364J  1
2002 Burcl R, Amos RD, Handy NC. Study of excited states of furan and pyrrole by time-dependent density functional theory Chemical Physics Letters. 355: 8-18. DOI: 10.1016/S0009-2614(02)00122-7  1
2002 Molawi K, Cohen AJ, Handy NC. Time asymmetry, nonexponential decay, and complex eigenvalues in the theory and computation of resonance states International Journal of Quantum Chemistry. 89: 94-105. DOI: 10.1002/qua.10186  1
2002 Handy NC. Comment: The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Molecular Physics. 100: 63+65-73.  1
2001 Léonard C, Carter S, Handy NC, Knowles PJ. Theoretical determination of the vibrational levels of NH3 + and its isotopomers Molecular Physics. 99: 1335-1346. DOI: 10.1080/00268970110052928  1
2001 King RA, Handy NC. Kinetic energy functionals for molecular calculations Molecular Physics. 99: 1005-1009. DOI: 10.1080/00268970010037745  1
2001 Cohen AJ, Handy NC. Dynamic correlation Molecular Physics. 99: 607-615. DOI: 10.1080/00268970010023435  1
2001 Handy NC, Cohen AJ. Left-right correlation energy Molecular Physics. 99: 403-412. DOI: 10.1080/00268970010018431  1
2001 Tew DP, Handy NC, Carter S. The vibrations of glyoxal, studied by 'Multimode', with a large amplitude motion, using an ab initio potential surface Molecular Physics. 99: 393-402. DOI: 10.1080/00268970010018422  1
2001 Koput J, Carter S, Handy NC. Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers Journal of Chemical Physics. 115: 8345-8350. DOI: 10.1063/1.1410976  1
2001 Boese AD, Handy NC. A new parametrization of exchange-correlation generalized gradient approximation functionals Journal of Chemical Physics. 114: 5497-5503. DOI: 10.1063/1.1347371  1
2001 Chan GKL, Cohen AJ, Handy NC. Thomas-Fermi-Dirac-von Weizsacker models in finite systems Journal of Chemical Physics. 114: 631-638. DOI: 10.1063/1.1321308  1
2001 Tew DP, Handy NC, Carter S. Glyoxal studied with 'Multimode', explicit large amplitude motion and anharmonicity Physical Chemistry Chemical Physics. 3: 1958-1964. DOI: 10.1039/B101631H  1
2001 Léonard C, Chambaud G, Rosmus P, Carter S, Handy NC. The selective population of the vibrational levels of thioformaldehyde Physical Chemistry Chemical Physics. 3: 508-513. DOI: 10.1039/B008454I  1
2001 Hoe WM, Cohen AJ, Handy NC. Assessment of a new local exchange functional OPTX Chemical Physics Letters. 341: 319-328. DOI: 10.1016/S0009-2614(01)00581-4  1
2000 Willetts A, Gagliardi L, Ioannou AG, Simper AM, Skylaris CK, Spencer S, Handy NC. MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry International Reviews in Physical Chemistry. 19: 327-362. DOI: 10.1080/01442350050034162  1
2000 Carter S, Handy NC, Puzzarini C, Tarroni R, Palmieri P. A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states Molecular Physics. 98: 1697-1712. DOI: 10.1080/00268970009483375  1
2000 Carter S, Handy NC. The vibrations of H2O2, studied by “multimode,” with a large amplitude motion Journal of Chemical Physics. 113: 987-993. DOI: 10.1063/1.481879  0.44
2000 Shieh JC, Chang JL, Wu JC, Li R, Mebel AM, Handy NC, Chen YT. Rydberg states of propyne at 6.8-10.5 eV studied by two-photon resonant ionization spectroscopy and theoretical calculation Journal of Chemical Physics. 112: 7384-7393. DOI: 10.1063/1.481338  1
2000 Chan GKL, Handy NC. An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals Journal of Chemical Physics. 112: 5639-5653. DOI: 10.1063/1.481139  1
2000 Daniel Boese A, Doltsinis NL, Handy NC, Sprik M. New generalized gradient approximation functionals Journal of Chemical Physics. 112: 1670-1678. DOI: 10.1063/1.480732  1
2000 Miani A, Cané E, Palmieri P, Trombetti A, Handy NC. Experimental and theoretical anharmonicity for benzene using density functional theory Journal of Chemical Physics. 112: 248-259. DOI: 10.1063/1.480577  1
2000 Helgaker T, Watson M, Handy NC. Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory Journal of Chemical Physics. 113: 9402-9409. DOI: 10.1063/1.1321296  1
2000 Léonard C, Chambaud G, Rosmus P, Carter S, Handy NC, Wyss M, Maier JP. Large amplitude vibrations in the X2A1 state of C2B Journal of Chemical Physics. 113: 5228-5234. DOI: 10.1063/1.1290011  1
2000 Helgaker T, Wilson PJ, Amos RD, Handy NC. Nuclear shielding constants by density functional theory with gauge including atomic orbitals Journal of Chemical Physics. 113: 2983-2989. DOI: 10.1063/1.1287056  1
2000 King RA, Handy NC. Kinetic energy functionals from the Kohn-Sham potential Physical Chemistry Chemical Physics. 2: 5049-5056. DOI: 10.1039/B005896N  1
2000 Tozer DJ, Handy NC. On the determination of excitation energies using density functional theory Physical Chemistry Chemical Physics. 2: 2117-2121. DOI: 10.1039/A910321J  1
2000 Wilson PJ, Amos RD, Handy NC. Density functional predictions for metal and ligand nuclear shielding constants in diamagnetic closed-shell first-row transition-metal complexes Physical Chemistry Chemical Physics. 2: 187-194. DOI: 10.1039/A907167I  1
2000 Gagliardi L, Handy NC, Skylaris CK, Willetts A. A theoretical study of plutonium diketone complexes for solvent extraction Chemical Physics. 252: 47-55. DOI: 10.1016/S0301-0104(99)00359-6  1
2000 Skylaris CK, Gagliardi L, Handy NC, Ioannou AG, Spencer S, Willetts A. On the resolution of identity Coulomb energy approximation in density functional theory Journal of Molecular Structure: Theochem. 501: 229-239. DOI: 10.1016/S0166-1280(99)00434-0  1
2000 Wilson PJ, Amos RD, Handy NC. Accurate predictions for molecular magnetisabilities and rotational g tensors using a simple and efficient DFT approach Journal of Molecular Structure: Theochem. 506: 335-342. DOI: 10.1016/S0166-1280(00)00425-5  1
2000 Cohen AJ, Handy NC. Assessment of exchange correlation functionals Chemical Physics Letters. 316: 160-166. DOI: 10.1016/S0009-2614(99)01273-7  1
2000 Carter S, Handy NC. The vibrations of H2O2, studied by "multimode," with a large amplitude motion Journal of Chemical Physics. 113: 987-993.  1
1999 Chan GKL, Handy NC. Optimized Lieb-Oxford bound for the exchange-correlation energy Physical Review a - Atomic, Molecular, and Optical Physics. 59: 3075-3077. DOI: 10.1103/Physreva.59.3075  1
1999 Chan GKL, Handy NC. Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 59: 2670-2679. DOI: 10.1103/Physreva.59.2670  1
1999 Lee AM, Handy NC. Exchange vector potentials in current-density functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 59: 209-222. DOI: 10.1103/Physreva.59.209  1
1999 Handy NC, Carter S, Colwell SM. The vibrational energy levels of ammonia Molecular Physics. 96: 477-491. DOI: 10.1080/00268979909482985  1
1999 Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Andrés L. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? Molecular Physics. 97: 859-868. DOI: 10.1080/00268979909482888  1
1999 Hochlaf M, Léonard C, Ferguson EE, Rosmus P, Reinsch EA, Carter S, Handy NC. Potential energy function and vibrational states of N2CO+ Journal of Chemical Physics. 111: 4948-4955. DOI: 10.1063/1.479754  1
1999 Altmann JA, Handy NC. Evaluation of the performance of the HCTH exchange-correlation functional using a benchmark of sulfur compounds Physical Chemistry Chemical Physics. 1: 5529-5536. DOI: 10.1039/A907704I  1
1999 Tuma C, Boese AD, Handy NC. Predicting the binding energies of H-bonded complexes: A comparative DFT study Physical Chemistry Chemical Physics. 1: 3939-3947. DOI: 10.1039/A904357H  1
1999 Spielfiedel A, Handy NC. Potential energy curves for PO, calculated using DFT and MRCI methodology Physical Chemistry Chemical Physics. 1: 2401-2409. DOI: 10.1039/A901742I  1
1999 Spencer S, Gagliardi L, Handy NC, Ioannou AG, Skylaris C, Willetts A, Simper AM. Hydration of UO22+ and PuO22+ Journal of Physical Chemistry A. 103: 1831-1837. DOI: 10.1021/Jp983543S  0.6
1999 Wilson PJ, Amos RD, Handy NC. Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: A simple and efficient DFT approach Chemical Physics Letters. 312: 475-484. DOI: 10.1016/S0009-2614(99)01005-2  1
1999 Cohen AJ, Handy NC, Tozer DJ. Density functional calculations of the hyperpolarisabilities of small molecules Chemical Physics Letters. 303: 391-398. DOI: 10.1016/S0009-2614(99)00248-1  1
1999 Koput J, Carter S, Handy NC. The vibrational-rotational energy levels of silanone Chemical Physics Letters. 301: 1-9. DOI: 10.1016/S0009-2614(98)01458-4  1
1999 Handy NC, Tozer DJ. Excitation energies of benzene from Kohn-Sham theory Journal of Computational Chemistry. 20: 106-113. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<106::Aid-Jcc11>3.0.Co;2-P  1
1998 Carter S, Handy NC. The Geometry and Force Field of Thioformaldehyde. Journal of Molecular Spectroscopy. 192: 263-267. PMID 9831493 DOI: 10.1006/Jmsp.1998.7692  1
1998 Handy NC, Tozer DJ. The development of new exchange-correlation functionals: 3 Molecular Physics. 94: 707-715. DOI: 10.1080/00268979809482363  1
1998 Rosenstock M, Rosmus P, Reinsch EA, Treutler O, Carter S, Handy NC. Potential energy function and vibrational states of HN3 and DN3 Molecular Physics. 93: 853-865. DOI: 10.1080/00268979809482271  1
1998 Tozer DJ, Handy NC. Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities Journal of Chemical Physics. 109: 10180-10189. DOI: 10.1063/1.477711  1
1998 Chan GKL, Handy NC. A new chemical concept: Shape chemical potentials Journal of Chemical Physics. 109: 6287-6295. DOI: 10.1063/1.477270  1
1998 Hamprecht FA, Cohen AJ, Tozer DJ, Handy NC. Development and assessment of new exchange-correlation functionals Journal of Chemical Physics. 109: 6264-6271. DOI: 10.1063/1.477267  1
1998 Ingamells VE, Papadopoulos MG, Handy NC, Willetts A. The electronic, vibrational and rotational contributions to the dipole moment, polarizability, and first and second hyperpolarizabilities of the BH molecule Journal of Chemical Physics. 109: 1845-1859. DOI: 10.1063/1.476760  1
1998 Tozer DJ, Handy NC. The development of new exchange-correlation functionals Journal of Chemical Physics. 108: 2545-2555. DOI: 10.1063/1.475638  1
1998 Koput J, Carter S, Handy NC. Potential energy surface and vibrational - Rotational energy levels of hydrogen peroxide Journal of Physical Chemistry A. 102: 6325-6330. DOI: 10.1021/Jp9812583  1
1998 Tozer DJ, Handy NC. Development of new exchange-correlation functionals. 2 Journal of Physical Chemistry A. 102: 3162-3168. DOI: 10.1021/Jp980259S  1
1998 Gagliardi L, Willetts A, Skylaris CK, Handy NC, Spencer S, Ioannou AG, Simper AM. A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species Journal of the American Chemical Society. 120: 11727-11731. DOI: 10.1021/Ja9811492  1
1998 Skylaris CK, Gagliardi L, Handy NC, Ioannou AG, Spencer S, Willetts A, Simper AM. An efficient method for calculating effective core potential integrals which involve projection operators Chemical Physics Letters. 296: 445-451. DOI: 10.1016/S0009-2614(98)01077-X  1
1998 Green WH, Tozer DJ, Handy NC. Learnings from exchange-correlation potentials Chemical Physics Letters. 290: 465-472. DOI: 10.1016/S0009-2614(98)00542-9  1
1998 Gagliardi L, Handy NC, Ioannou AG, Skylaris CK, Spencer S, Willetts A, Simper AM. A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations Chemical Physics Letters. 283: 187-193. DOI: 10.1016/S0009-2614(97)01346-8  1
1998 Carter S, Bowman JM, Handy NC. Extensions and tests of "multimode": A code to obtain accurate vibration/rotation energies of many-mode molecules Theoretical Chemistry Accounts. 100: 191-198. DOI: 10.1007/S002140050379  1
1997 Carter S, Handy NC, Demaison J. The rotational levels of the ground vibrational state of formaldehyde Molecular Physics. 90: 729-737. DOI: 10.1080/002689797172093  1
1997 Altmann JA, Handy NC, Ingamells VE. A study of sulphur-containing molecules using Hartree-Fock, MP2 and DFT (hybrid) methodologies Molecular Physics. 92: 339-352. DOI: 10.1080/002689797170077  1
1997 Mok DKW, Handy NC, Amos RD. A density functional water dimer potential surface Molecular Physics. 92: 667-675. DOI: 10.1080/002689797169943  1
1997 Tozer DJ, Handy NC, Palmieri P. Constrained minimizations for the calculation of Kohn-Sham and natural orbitals Molecular Physics. 91: 567-571. DOI: 10.1080/00268979709482747  1
1997 Colwell SM, Handy NC. The derivation of vibration-rotation kinetic energy operators in internal coordinates. II Molecular Physics. 92: 317-330. DOI: 10.1080/00268978700101081  1
1997 Crawford TD, Lee TJ, Handy NC, Schaefer HF. Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions Journal of Chemical Physics. 107: 9980-9984. DOI: 10.1063/1.475302  1
1997 Chan GKL, Tozer DJ, Handy NC. Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory Journal of Chemical Physics. 107: 1536-1543. DOI: 10.1063/1.474506  1
1997 Handy NC, Willetts A. Anharmonic constants for benzene Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 53: 1169-1177. DOI: 10.1016/S1386-1425(96)01864-1  1
1997 Jigato MP, Somasundram K, Termath V, Handy NC, King DA. Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters Surface Science. 380: 83-90. DOI: 10.1016/S0039-6028(96)01599-3  1
1997 Tozer DJ, Handy NC, Green WH. Exchange-correlation functionals from ab initio electron densities Chemical Physics Letters. 273: 183-194. DOI: 10.1016/S0009-2614(97)00586-1  1
1997 Neumann R, Handy NC. Higher-order gradient corrections for exchange-correlation functionals Chemical Physics Letters. 266: 16-22. DOI: 10.1016/S0009-2614(96)01496-0  1
1997 Tozer DJ, Somasundram K, Handy NC. On the accuracy of molecular exchange-correlation potentials computed from electron densities Chemical Physics Letters. 265: 614-620. DOI: 10.1016/S0009-2614(96)01477-7  1
1996 Colwell SM, Handy NC, Lee AM. Determination of frequency-dependent polarizabilities using current density-functional theory. Physical Review. A. 53: 1316-1322. PMID 9913020 DOI: 10.1103/Physreva.53.1316  1
1996 Papadopoulos MG, Willetts A, Handy NC, Underhill AE. The static polarizabilities and hyperpolarizabilities of LiH: Electronic and vibrational contributions Molecular Physics. 88: 1063-1075. DOI: 10.1080/00268979609484493  1
1996 Neumann R, Nobes RH, Handy NC. Exchange functionals and potentials Molecular Physics. 87: 1-36. DOI: 10.1080/00268979600100011  1
1996 Tozer DJ, Ingamells VE, Handy NC. Exchange-correlation potentials Journal of Chemical Physics. 105: 9200-9213. DOI: 10.1063/1.472753  1
1996 Levy M, March NH, Handy NC. On the adiabatic connection method, and scaling of electron-electron interactions in the Thomas-Fermi limit Journal of Chemical Physics. 104: 1989-1992. DOI: 10.1063/1.470954  1
1996 Chan GKL, Handy NC. C8H8: A density functional theory study of molecular geometries introducing the localised bond density Journal of the Chemical Society - Faraday Transactions. 92: 3015-3021. DOI: 10.1039/Ft9969203015  1
1996 Handy NC, Pople JA, Shavitt I. Samuel Francis Boys Journal of Physical Chemistry. 100: 6007-6016. DOI: 10.1021/Jp963465D  1
1996 Somasundram K, Handy NC. Density functional theory studies on sulfur-nitrogen species Journal of Physical Chemistry. 100: 17485-17489. DOI: 10.1021/Jp962072B  1
1996 Mok DKW, Neumann R, Handy NC. Dynamical and nondynamical correlation Journal of Physical Chemistry. 100: 6225-6230. DOI: 10.1021/Jp9528020  1
1996 Neumann R, Handy NC. Investigations using the Becke95 correlation functional Chemical Physics Letters. 252: 19-22. DOI: 10.1016/S0009-2614(96)00181-9  1
1996 Handy NC, Lee AM. The adiabatic approximation Chemical Physics Letters. 252: 425-430. DOI: 10.1016/0009-2614(96)00171-6  1
1996 Ioannou AG, Amos RD, Handy NC. The diagonal born-oppenheimer correction for He2+ and F+H2 Chemical Physics Letters. 251: 52-58. DOI: 10.1016/0009-2614(96)00092-9  0.6
1996 Klatt G, Willets A, Handy NC. Anharmonic effects in the infra-red spectrum of SiH3Br - An ab initio study Chemical Physics Letters. 249: 272-278. DOI: 10.1016/0009-2614(95)01402-0  1
1996 Ingamells VE, Handy NC. Towards accurate exchange - Correlation potentials for molecules Chemical Physics Letters. 248: 373-378. DOI: 10.1016/0009-2614(95)01341-5  1
1996 Carter S, Handy NC. The geometry of formaldehyde Journal of Molecular Spectroscopy. 179: 65-72. DOI: 10.1006/Jmsp.1996.0184  1
1996 Klatt G, Willetts A, Handy NC, Tarroni R, Palmieri P. An improved anharmonic potential for CHF3 Journal of Molecular Spectroscopy. 176: 64-74. DOI: 10.1006/Jmsp.1996.0062  1
1996 Altmann JA, Handy NC, Ingamells VE. A study of the performance of numerical basis sets in DFT calculations on sulfur-containing molecules International Journal of Quantum Chemistry. 57: 533-542. DOI: 10.1002/(Sici)1097-461X(1996)57:4<533::Aid-Qua1>3.0.Co;2-Z  1
1996 Handy NC, Schaefer HF, Nobes RH. Molecular quantum mechanics: Methods and applications. An international conference in memory of Samuel Francis Boys and in honor of Isaiah Shavitt Journal of Physical Chemistry. 100: 6003-6006.  1
1996 Ioannou AG, Amos RD, Handy NC. The diagonal Born-Oppenheimer correction for He+ 2 and F + H2 Chemical Physics Letters. 251: 52-58.  1
1995 Császár AG, Handy NC. On the form of the exact quantum mechanical vibrational kinetic energy operator for penta-atomic molecules in internal coordinates Molecular Physics. 86: 959-979. DOI: 10.1080/00268979500102521  1
1995 Papadopoulos MG, Willetts A, Handy NC, Buckingham AD. The static polarizabilities and hyperpolarizabilities of Li2 Molecular Physics. 85: 1193-1203. DOI: 10.1080/00268979500101761  1
1995 Jigato MP, Termath V, Gardner P, Handy NC, King DA, Rassias S, Surman M. Soft X-ray photoabsorption of the NO dimer Molecular Physics. 85: 619-633. DOI: 10.1080/00268979500101341  1
1995 Schaefer HF, Handy NC, Jackson G, Mills IM. Appreciation to brian howard Molecular Physics. 84: 451. DOI: 10.1080/00268979500100301  1
1995 Lee AM, Handy NC, Colwell SM. The density functional calculation of nuclear shielding constants using London atomic orbitals The Journal of Chemical Physics. 103: 10095-10109. DOI: 10.1063/1.469912  1
1995 Császár AG, Handy NC. Exact quantum mechanical vibrational kinetic energy operator of sequentially bonded molecules in valence internal coordinates The Journal of Chemical Physics. 102: 3962-3967. DOI: 10.1063/1.468524  1
1995 Palmieri P, Tarroni R, Hühn MM, Handy NC, Willetts A. An improved anharmonic force field of CHClF2 Chemical Physics. 190: 327-344. DOI: 10.1016/0301-0104(94)00316-3  1
1995 Neumann R, Handy NC. Investigations using the Becke-Roussel exchange functional Chemical Physics Letters. 246: 381-386. DOI: 10.1016/0009-2614(95)01143-2  1
1995 Carter S, Pinnavaia N, Handy NC. The vibrations of formaldehyde Chemical Physics Letters. 240: 400-408. DOI: 10.1016/0009-2614(95)00619-F  1
1995 Klatt G, Willetts A, Handy NC, Degli Esposti C. The prediction of spectroscopic properties from the quartic force field of NOBr Chemical Physics Letters. 237: 273-278. DOI: 10.1016/0009-2614(95)00308-Q  1
1995 Willetts A, Handy NC. The anharmonic constants for a symmetric top Chemical Physics Letters. 235: 286-290. DOI: 10.1016/0009-2614(95)00143-R  1
1995 McDowell SAC, Amos RD, Handy NC. Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods Chemical Physics Letters. 235: 1-4. DOI: 10.1016/0009-2614(95)00076-G  1
1995 Mura ME, Handy NC. Cuboidal basis functions Theoretica Chimica Acta. 90: 145-165. DOI: 10.1007/Bf01113845  1
1995 Laming GJ, Handy NC, Miller WH. Comparison of the Gaussian and Bessel function exchange functionals with the Hartree-Fock exchange for molecules Journal of Physical Chemistry. 99: 1880-1888.  1
1994 Handy NC, Murray CW, Amos RD. Does fulminic acid have a bent equilibrium structure Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 69: 755-762. DOI: 10.1080/01418639408240144  1
1994 Laming GJ, Nagy A, Handy NC, March NH. Scaling properties of inhomogeneity kinetic energy in some diatomic molecules, in relation to dissociation energies Molecular Physics. 81: 1497-1500. DOI: 10.1080/00268979400101031  1
1994 Gabriel W, Chambaud G, Rosmus P, Carter S, Handy NC. Theoretical study of the renner-teller Ã2A1-X2b1system of NH2 Molecular Physics. 81: 1446-1461. DOI: 10.1080/00268979400100991  1
1994 Kobayashi R, Amos RD, Handy NC. Large basis set calculations using Brueckner theory The Journal of Chemical Physics. 100: 1375-1379. DOI: 10.1063/1.466615  1
1994 Cohen MJ, Willetts A, Amos RD, Handy NC. Vibrational contributions to static polarizabilities and hyperpolarizabilities The Journal of Chemical Physics. 100: 4467-4476. DOI: 10.1063/1.466277  1
1994 Termath V, Handy NC. A Kohn-Sham method involving the direct determination of the Coulomb potential on a numerical grid Chemical Physics Letters. 230: 17-24. DOI: 10.1016/0009-2614(94)01160-5  1
1994 Lee AM, Colwell SM, Handy NC. The calculation of magnetisabilities using current density functional theory Chemical Physics Letters. 229: 225-232. DOI: 10.1016/0009-2614(94)01009-9  1
1994 Termath V, Tozer DJ, Handy NC. Density functional theory studies of 4-π-electron systems Chemical Physics Letters. 228: 239-245. DOI: 10.1016/0009-2614(94)00895-7  1
1994 Willetts A, Handy NC. Dynamic optimisation of molecular wavefunctions and geometries Chemical Physics Letters. 227: 194-200. DOI: 10.1016/0009-2614(94)00799-3  1
1994 Cohen MJ, Willetts A, Handy NC. Reaction rates of BrH+Cl→Br+HCl using semiclassical transition state theory Chemical Physics Letters. 223: 459-464. DOI: 10.1016/0009-2614(94)00475-7  1
1994 Colwell SM, Handy NC. The determination of magnetisabilities using density functional theory Chemical Physics Letters. 217: 271-278. DOI: 10.1016/0009-2614(93)E1399-2  1
1993 Laming GJ, Handy NC, Amos RD. Kohn-sham calculations on open-shell diatomic molecules Molecular Physics. 80: 1121-1134. DOI: 10.1080/00268979300102921  1
1993 Bearpark MJ, Handy NC, Palmieri P, Tarroni R. Spin-orbit interactions from self consistent field wavefunctions Molecular Physics. 80: 479-502. DOI: 10.1080/00268979300102411  1
1993 Tozer DJ, Handy NC, Amos RD, Pople JA, Nobes RH, Xie Y, Schaefer HF. Theory and applications of spin-restricted open-shell møller-plesset theory Molecular Physics. 79: 777-793. DOI: 10.1080/00268979300101621  1
1993 Murray CW, Handy NC, Laming GJ. Quadrature schemes for integrals of density functional theory Molecular Physics. 78: 997-1014. DOI: 10.1080/00268979300100651  1
1993 Nadja P, Bramley MJ, Su MD, Green WH, Handy NC. A study of the ground electronic state of the isomers of CHNO Molecular Physics. 78: 319-343. DOI: 10.1080/00268979300100261  1
1993 Carter S, Mills IM, Handy NC. Vibration-rotation variational calculations: Precise results on HCN up to 25 000 cm-1 The Journal of Chemical Physics. 99: 4379-4390. DOI: 10.1063/1.466091  1
1993 Cohen MJ, Willetts A, Handy NC. Cumulative reaction probabilities for OH+H2→H 2O+H and ClH+Cl→Cl +HCl from a knowledge of the anharmonic force field The Journal of Chemical Physics. 99: 5885-5897. DOI: 10.1063/1.465941  1
1993 Kais S, Herschbach DR, Handy NC, Murray CW, Laming GJ. Density functionals and dimensional renormalization for an exactly solvable model The Journal of Chemical Physics. 99: 417-425. DOI: 10.1063/1.465765  1
1993 Laming GJ, Termath V, Handy NC. A general purpose exchange-correlation energy functional The Journal of Chemical Physics. 99: 8765-8773. DOI: 10.1063/1.465598  1
1993 Gabriel W, Reinsch EA, Rosmus P, Carter S, Handy NC. Theoretical integrated vibrational band intensities of water vapor The Journal of Chemical Physics. 99: 897-900. DOI: 10.1063/1.465354  1
1993 Brommer M, Weis B, Follmeg B, Rosmus P, Carter S, Handy NC, Werner H, Knowles PJ. Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations Journal of Chemical Physics. 98: 5222-5234. DOI: 10.1063/1.464922  1
1993 Murray CW, Handy NC, Amos RD. A study of O3, S3, CH2, and Be2 using Kohn-Sham theory with accurate quadrature and large basis sets The Journal of Chemical Physics. 98: 7145-7151. DOI: 10.1063/1.464758  1
1993 Hühn MM, Amos RD, Kobayashi R, Handy NC. Structure and properties of disilyne The Journal of Chemical Physics. 98: 7107-7112. DOI: 10.1063/1.464754  1
1993 Bramley MJ, Handy NC. Efficient calculation of rovibrational eigenstates of sequentially bonded four-atom molecules The Journal of Chemical Physics. 98: 1378-1397. DOI: 10.1063/1.464305  1
1993 Lee AM, Handy NC. Dissociation of hydrogen and nitrogen molecules studied using density functional theory Journal of the Chemical Society, Faraday Transactions. 89: 3999-4003. DOI: 10.1039/Ft9938903999  1
1993 Murray CW, Laming GJ, Handy NC, Amos RD. Structure and vibrational frequencies of diazomethylene (CNN) and diazasilene (SiNN) using nonlocal density functional theory The Journal of Physical Chemistry. 97: 1868-1871. DOI: 10.1021/J100111A025  0.6
1993 Amos RD, Murray CW, Handy NC. Structures and vibrational frequencies of FOOF and FONO using density functional theory Chemical Physics Letters. 202: 489-494. DOI: 10.1016/0009-2614(93)90036-Z  1
1993 Colwell SM, Murray CW, Handy NC, Amos RD. The determination of hyperpolarisabilities using density functional theory Chemical Physics Letters. 210: 261-268. DOI: 10.1016/0009-2614(93)89131-Z  1
1993 Tarroni R, Palmieri P, Hühn MM, Handy NC. The harmonic and the anharmonic force field of FSN Chemical Physics Letters. 207: 195-202. DOI: 10.1016/0009-2614(93)87014-T  1
1993 Schmidt C, Warken M, Handy NC. The Feenberg series. An alternative to the Møller-Plesset series Chemical Physics Letters. 211: 272-281. DOI: 10.1016/0009-2614(93)85197-V  1
1993 Andrews JS, Murray CW, Handy NC. Low-spin open-shell perturbation theory Chemical Physics Letters. 201: 458-464. DOI: 10.1016/0009-2614(93)85101-S  1
1993 van Heusden CM, Kobayashi R, Amos RD, Handy NC. Electron densities from the Brueckner Doubles method Theoretica Chimica Acta. 86: 25-39. DOI: 10.1007/Bf01113514  1
1993 Bramley MJ, Carter S, Handy NC, Mills IM. A Refined Quartic Forcefield for Acetylene: Accurate Calculation of the Vibrational Spectrum Journal of Molecular Spectroscopy. 157: 301-336. DOI: 10.1006/Jmsp.1993.1026  1
1993 Handy NC, Murray CW, Amos RD. Study of CH4, C2H2, C2H4, and C6H6 using Kohn-Sham theory Journal of Physical Chemistry. 97: 4392-4396.  1
1993 Brommer M, Weis B, Follmeg B, Rosmus P, Carter S, Handy NC, Werner HJ, Knowles PJ. Theoretical spin-rovibronic 2A1(πu)- 2B1 spectrum of the H2O+, HDO+ and D2O+ cations The Journal of Chemical Physics. 98: 5222-5234.  1
1993 Murray CW, Laming GJ, Handy NC, Amos RD. Structure and vibrational frequencies of CNN and SiNN using nonlocal density functional theory Journal of Physical Chemistry. 97: 1868-1871.  1
1992 Brommer M, Rosmus P, Carter S, Handy NC. Rovibronic2b1(Пu)-2a1 spectrum of the bh2 radical Molecular Physics. 77: 549-561. DOI: 10.1080/00268979200102611  1
1992 Jayatilaka D, Maslen PE, Amos RD, Handy NC. Higher analytic derivatives. III. Geometrical derivatives of the dipole and dipole polarizabilities Molecular Physics. 75: 271-291. DOI: 10.1080/00268979200100221  1
1992 Maslen PE, Handy NC, Amos RD, Jayatilaka D. Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum The Journal of Chemical Physics. 97: 4233-4254. DOI: 10.1063/1.463926  1
1992 Murray CW, Handy NC. Comparison and assessment of different forms of open shell perturbation theory The Journal of Chemical Physics. 97: 6509-6516. DOI: 10.1063/1.463680  1
1992 Carter S, Mills IM, Handy NC. The equilibrium structure of HCN The Journal of Chemical Physics. 97: 1606-1607. DOI: 10.1063/1.463237  1
1992 Lee TJ, Kobayashi R, Handy NC, Amos RD. Comparison of the Brueckner and coupled-cluster approaches to electron correlation The Journal of Chemical Physics. 96: 8931-8937. DOI: 10.1063/1.462251  1
1992 Vazquez SA, Andrews JS, Murray CW, Amos RD, Handy NC. An investigation of the three oxidation forms of lumiflavin Journal of the Chemical Society, Perkin Transactions 2. 889-895. DOI: 10.1039/P29920000889  1
1992 Amos RD, Handy NC, Jones PG, Kirby AJ, Parker JK, Percy JM, Der Su M. Bond length and reactivity: The gauche effect. A combined crystallographic and theoretical investigation of the effects of β-substituents on C-OX bond length Journal of the Chemical Society, Perkin Transactions 2. 549-558. DOI: 10.1039/P29920000549  1
1992 Handy NC, Maslen PE, Amos RD, Andrews JS, Murray CW, Laming GJ. The harmonic frequencies of benzene Chemical Physics Letters. 197: 506-515. DOI: 10.1016/0009-2614(92)85808-N  1
1992 Cohen MJ, Handy NC, Hernandez R, Miller WH. Cumulative reaction probabilities for H+H2→H2+H from a knowledge of the anharmonic force field Chemical Physics Letters. 192: 407-416. DOI: 10.1016/0009-2614(92)85491-R  1
1992 Murray CW, Laming GJ, Handy NC, Amos RD. Kohn-Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets Chemical Physics Letters. 199: 551-556. DOI: 10.1016/0009-2614(92)85008-X  1
1992 Tozer DJ, Andrews JS, Amos RD, Handy NC. Gradient theory applied to restricted (open-shell) Møller-Plesset theory Chemical Physics Letters. 199: 229-236. DOI: 10.1016/0009-2614(92)80111-N  1
1992 Bearpark MJ, Handy NC. On the optimisation of exponents of d and f polarisation functions for first row atoms Theoretica Chimica Acta. 84: 115-124. DOI: 10.1007/Bf01117407  1
1992 Rice JE, Handy NC. The calculation of frequency‐dependent hyperpolarizabilities including electron correlation effects International Journal of Quantum Chemistry. 43: 91-118. DOI: 10.1002/Qua.560430110  0.52
1992 Jayatilaka D, Handy NC. Implications of unitary invariance for gradient theory International Journal of Quantum Chemistry. 42: 445-458. DOI: 10.1002/Qua.560420307  0.4
1991 Su M, Willetts A, Bramley MJ, Handy NC. A study of the ground electronic state of disulphane Molecular Physics. 73: 1209-1233. DOI: 10.1080/00268979100101881  0.84
1991 Bramley MJ, Green WH, Handy NC. Vibration-rotation coordinates and kinetic energy operators for polyatomic molecules Molecular Physics. 73: 1183-1208. DOI: 10.1080/00268979100101871  1
1991 Bone RGA, Rowlands TW, Handy NC, Stone AJ. Transition states from molecular symmetry groups: Analysis of non-rigid acetylene trimer Molecular Physics. 72: 33-73. DOI: 10.1080/00268979100100021  1
1991 Amos RD, Handy NC, Green WH, Jayatilaka D, Willetts A, Palmieri P. Anharmonic vibrational properties of CH2F2 : A comparison of theory and experiment Journal of Chemical Physics. 95: 8323-8336. DOI: 10.1063/1.461259  1
1991 Amos RD, Andrews JS, Handy NC, Knowles PJ. Open-shell M∅ller—Plesset perturbation theory Chemical Physics Letters. 185: 256-264. DOI: 10.1016/S0009-2614(91)85057-4  1
1991 Kobayashi R, Amos RD, Handy NC. The analytic gradient of the perturbative triplet excitations correction to the Brueckner doubles method Chemical Physics Letters. 184: 195-202. DOI: 10.1016/0009-2614(91)87187-G  1
1990 Carter S, Handy NC, Rosmus P, Chambaud G. A variational method for the calculation of spin-rovibronic levels of renner-teller triatomic molecules Molecular Physics. 71: 605-622. DOI: 10.1080/00268979000102001  1
1990 Amos RD, Handy NC, Palmieri P. Vibrational properties of (R)‐methylthiirane from Mo/ller–Plesset perturbation theory Journal of Chemical Physics. 93: 5796-5804. DOI: 10.1063/1.459575  0.6
1990 Handy NC, Su M, Coffin J, Amos RD. Projected unrestricted Mo/ller–Plesset second‐order energies and gradients Journal of Chemical Physics. 93: 4123-4128. DOI: 10.1063/1.458745  0.6
1990 Green WH, Jayatilaka D, Willetts A, Amos RD, Handy NC. The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3 Journal of Chemical Physics. 93: 4965-4981. DOI: 10.1063/1.458634  1
1990 Willetts A, Handy NC, Green WH, Jayatilaka D. Anharmonic corrections to vibrational transition intensities The Journal of Physical Chemistry. 94: 5608-5616. DOI: 10.1021/J100377A038  1
1990 Miller WH, Hernandez R, Handy NC, Jayatilaka D, Willetts A. Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities Chemical Physics Letters. 172: 62-68. DOI: 10.1016/0009-2614(90)87217-F  1
1990 Green WH, Willetts A, Jayatilaka D, Handy NC. Ab initio prediction of fundamental, overtone and combination band infrared intensities Chemical Physics Letters. 169: 127-137. DOI: 10.1016/0009-2614(90)85177-E  1
1990 Bone RGA, Handy NC. Ab initio studies of internal rotation barriers and vibrational frequencies of (C2H2)2, (CO2)2, and C2H2-CO2 Theoretica Chimica Acta. 78: 133-163. DOI: 10.1007/Bf01112865  1
1989 Handy NC. The calculation of vibrational energy levels by semiclassical and quantum methodology: A review International Reviews in Physical Chemistry. 8: 275-288. DOI: 10.1080/01442358909353231  1
1989 Willetts A, Gaw JF, Handy NC, Carter S. A study of the ground electronic state of hydrogen peroxide Journal of Molecular Spectroscopy. 135: 370-388. DOI: 10.1016/0022-2852(89)90163-X  0.6
1989 Carter S, Rosmus P, Handy NC, Miller S, Tennyson J, Sutcliffe BT. Benchmark calculations of first principles rotational and ro-vibrational line strenghts Computer Physics Communications. 55: 71-75. DOI: 10.1016/0010-4655(89)90064-7  0.44
1989 Knowles PJ, Handy NC. A determinant based full configuration interaction program Computer Physics Communications. 54: 75-83. DOI: 10.1016/0010-4655(89)90033-7  1
1989 Helgaker T, Jørgensen P, Handy NC. A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians Theoretica Chimica Acta. 76: 227-245. DOI: 10.1007/Bf00532006  1
1988 Handy NC. Quantum chemistry in the university of cambridge International Reviews in Physical Chemistry. 7: 351-370. DOI: 10.1080/01442358809353217  1
1988 Carter S, Senekowitsch J, Handy NC, Rosmus P. Calculations of the ro-vibrational absorption transition probabilities in triatomic molecules Molecular Physics. 65: 143-160. DOI: 10.1080/00268978800100911  1
1988 Amos RD, Handy NC, Drake AF, Palmieri P. The vibrational circular dichroism of dimethylcyclopropane in the C–H stretching region Journal of Chemical Physics. 89: 7287-7297. DOI: 10.1063/1.455309  0.6
1988 Gaw JF, Handy NC, Palmieri P, Esposti AD. The anharmonic potential function of methylene fluoride. SCF ab initio computations of the cubic force field and analysis of vibration-rotation interaction constants Journal of Chemical Physics. 89: 959-967. DOI: 10.1063/1.455165  0.6
1988 Knowles PJ, Handy NC. Projected unrestricted Mo/ller–Plesset second‐order energies Journal of Chemical Physics. 88: 6991-6998. DOI: 10.1063/1.454397  1
1988 Amos RD, Gaw JF, Handy NC, Carter S. The accurate calculation of molecular properties by ab initio methods Journal of the Chemical Society, Faraday Transactions. 84: 1247-1261. DOI: 10.1039/F29888401247  0.6
1988 Jalkanen KJ, Stephens PJ, Amos RD, Handy NC. Theory of vibrational circular dichroism: trans-2,3-dideuteriooxirane Journal of the American Chemical Society. 110: 2012-2013. DOI: 10.1021/Ja00214A082  0.6
1988 Carter S, Handy NC. A variational method for the determination of the vibrational (J = 0) energy levels of acetylene, using a Hamiltonian in internal coordinates Computer Physics Communications. 51: 49-58. DOI: 10.1016/0010-4655(88)90061-6  1
1987 Handy NC. The derivation of vibration-rotation kinetic energy operators, in internal coordinates Molecular Physics. 61: 207-223. DOI: 10.1080/00268978700101081  1
1987 Rice JE, Handy NC, Knowles PJ. An MCSCF study of the X 2B2, 2A2 and 2 2B2 states of benzyl Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 83: 1643-1649. DOI: 10.1039/F29878301643  1
1987 Jalkanen KJ, Stephens PJ, Amos RD, Handy NC. Theory of vibrational circular dichroism: trans-1S,2S-dicyanocyclopropane Journal of the American Chemical Society. 109: 7193-7194. DOI: 10.1021/Ja00257A050  0.6
1987 Carter S, Handy NC. A method for the determination of the eigenvalues of a very large matrix: Application to vibrational energy levels Computer Physics Communications. 44: 1-9. DOI: 10.1016/0010-4655(87)90012-9  1
1987 Simandiras ED, Handy NC, Amos RD. On the high accuracy of mp2-optimised geometmes and harmonic frequencies with large basis sets Chemical Physics Letters. 133: 324-330. DOI: 10.1016/0009-2614(87)87076-8  1
1987 Jalkanen KJ, Stephens PJ, Amos RD, Handy NC. Basis set dependence of ab initio predictions of vibrational rotational strengths: NHDT Chemical Physics Letters. 142: 153-158. DOI: 10.1016/0009-2614(87)80913-2  1
1987 Amos RD, Handy NC, Jalkanen KJ, Stephens PJ. Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths Chemical Physics Letters. 133: 21-26. DOI: 10.1016/0009-2614(87)80046-5  1
1987 Somasundram K, Amos RD, Handy NC. Disilene, silysilyene and their cations Theoretica Chimica Acta. 72: 69. DOI: 10.1007/BF00526556  1
1986 Carter S, Handy NC. An efficient procedure for the calculation of the vibrational energy levels of any triatomic molecule Molecular Physics. 57: 175-185. DOI: 10.1080/00268978600100131  1
1986 Gaw JF, Yamaguchi Y, Schaefer HF, Handy NC. Generalization of analytic energy third derivatives for the RHF closed‐shell wave function: Derivative energy and integral formalisms and the prediction of vibration–rotation interaction constants Journal of Chemical Physics. 85: 5132-5142. DOI: 10.1063/1.451707  0.6
1986 Bauschlicher CW, Langhoff SR, Taylor PR, Handy NC, Knowles PJ. Benchmark full configuration‐interaction calculations on H2O, F, and F− Journal of Chemical Physics. 85: 2779-2783. DOI: 10.1063/1.451238  1
1986 Handy NC, Yamaguchi Y, Schaefer HF. The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects Journal of Chemical Physics. 84: 4481-4484. DOI: 10.1063/1.450020  0.6
1986 Simandiras ED, Handy NC. A theoretical study of the reaction of Ca(4s4p 3P) with H2 Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 82: 269-274. DOI: 10.1039/F29868200269  1
1986 Carter S, Handy NC. The variational method for the calculation of RO-vibrational energy levels Computer Physics Reports. 5: 117-171. DOI: 10.1016/0167-7977(86)90006-7  1
1986 Gaw JF, Handy NC. On the accuracy of higher-order force constants calculated at the self-consistent field level of theory Chemical Physics Letters. 128: 182-188. DOI: 10.1016/0009-2614(86)80322-0  1
1986 Alberts IL, Handy NC, Palmieri P. A study of nitrosyl fluoride Chemical Physics Letters. 129: 176-180. DOI: 10.1016/0009-2614(86)80192-0  1
1986 Harrison RJ, Handy NC. The binding energies of small Be clusters Chemical Physics Letters. 123: 321-326. DOI: 10.1016/0009-2614(86)80080-X  1
1986 Somasundram K, Amos RD, Handy NC. Disilene, silylsilylene and their cations Theoretica Chimica Acta. 70: 393-406. DOI: 10.1007/Bf00531921  1
1986 Somasundram K, Amos RD, Handy NC. Ab initio calculation for properties of hydrogen bonded complexes H3N⋯HCN, HCN⋯HCN, HCN⋯HF, H2O⋯HF Theoretica Chimica Acta. 69: 491-503. DOI: 10.1007/Bf00526706  1
1985 Handy NC, Amos RD, Gaw JF, Rice JE, Simandiras ED. The elimination of singularities in derivative calculations Chemical Physics Letters. 120: 151-158. DOI: 10.1016/0009-2614(85)87031-7  1
1985 Knowles PJ, Somasundram K, Handy NC, Hirao K. The calculation of higher-order energies in the many-body perturbation theory series Chemical Physics Letters. 113: 8-12. DOI: 10.1016/0009-2614(85)85002-8  1
1985 Harrison RJ, Handy NC. Quantum Monte Carlo calculations on Be and LiH Chemical Physics Letters. 113: 257-263. DOI: 10.1016/0009-2614(85)80255-4  1
1985 Handy NC, Knowles PJ, Somasundram K. On the convergence of the Møller-Plesset perturbation series Theoretica Chimica Acta. 68: 87-100. DOI: 10.1007/Bf00698753  1
1984 Carter S, Handy NC. The vibrational levels of C2H2 using an internal coordinate vibrational hamiltonian Molecular Physics. 53: 1033-1039. DOI: 10.1080/00268978400102831  1
1984 Carter S, Handy NC. A variational method for the calculation of ro-vibronic levels of any orbitally degenerate (Renner-teller) triatomic molecule Molecular Physics. 52: 1367-1391. DOI: 10.1080/00268978400101981  1
1984 Sexton GJ, Handy NC. Ab initio calculation for the fundamental frequencies of hzo Molecular Physics. 51: 1321-1330. DOI: 10.1080/00268978400100861  1
1984 Gaw JF, Handy NC. Derivatives of the potential energy hypersurface by analytic techniques Annual Reports On the Progress of Chemistry - Section C. 81: 291-323. DOI: 10.1039/PC9848100291  1
1984 Handy NC. The Lennard-Jones lecture: The value of very-high-accuracy calculations in quantum chemistry Faraday Symposia of the Chemical Society. 19: 17-37. DOI: 10.1039/Fs9841900017  1
1984 Rice JE, Handy NC. The low-lying states of silylene Chemical Physics Letters. 107: 365-374. DOI: 10.1016/S0009-2614(84)80237-7  1
1984 Knowles PJ, Handy NC. A new determinant-based full configuration interaction method Chemical Physics Letters. 111: 315-321. DOI: 10.1016/0009-2614(84)85513-X  1
1984 Colwell SM, Amos RD, Handy NC. Structures and vibrational frequencies of the A′and A″ states of the CH3O radical Chemical Physics Letters. 109: 525-531. DOI: 10.1016/0009-2614(84)85418-4  0.6
1983 Knowles P, Handy NC, Carter S. A potential energy surface for the ground state of CH2 Molecular Physics. 49: 681-694. DOI: 10.1080/00268978300101461  1
1983 Harrison RJ, Handy NC. Full CI results for Be2 and (H2)2 in large basis sets Chemical Physics Letters. 98: 97-101. DOI: 10.1016/0009-2614(83)87105-X  1
1983 Harrison RJ, Handy NC. Full CI calculations on BH, H2O, NH3, and HF Chemical Physics Letters. 95: 386-391. DOI: 10.1016/0009-2614(83)80579-X  1
1983 Harrison RJ, Handy NC. Theoretical photoelectron spectroscopy of the nitrite ion Chemical Physics Letters. 97: 410-412. DOI: 10.1016/0009-2614(83)80518-1  1
1982 Carter S, Handy NC. A variational method for the calculation of vibrational levels ofany triatomic molecule Molecular Physics. 47: 1445-1455. DOI: 10.1080/00268978200101082  1
1982 Carter S, Handy NC. On the calculation of vibration-rotation energy levels of quasi-linear molecules Journal of Molecular Spectroscopy. 95: 9-19. DOI: 10.1016/0022-2852(82)90231-4  1
1981 Handy NC, Carter S. An improved potential surface for formaldehyde Chemical Physics Letters. 79: 118-124. DOI: 10.1016/0009-2614(81)85301-8  1
1981 Saxe P, Shaefer HF, Handy NC. Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water Chemical Physics Letters. 79: 202-204. DOI: 10.1016/0009-2614(81)80187-X  1
1980 Brooks BR, Laidig WD, Saxe P, Handy NC, Schaefer HF. The loop-driven graphical unitary group approach: A powerful method for the variational description of electron correlation Physica Scripta. 21: 312-322. DOI: 10.1088/0031-8949/21/3-4/013  1
1980 Ferguson WI, Handy NC. The inclusion of high-order replacements in configuration interaction calculations. Application to H3O+ inversion barrier Chemical Physics Letters. 71: 95-100. DOI: 10.1016/0009-2614(80)85297-3  1
1979 Stratt RM, Handy NC, Miller WH. On the quantum mechanical implications of classical ergodicity The Journal of Chemical Physics. 71: 3311-3322. DOI: 10.1063/1.438772  1
1979 Goddard JD, Handy NC, Schaefer HF. Gradient techniques for open‐shell restricted Hartree–Fock and multiconfiguration self‐consistent‐field methods Journal of Chemical Physics. 71: 1525-1530. DOI: 10.1063/1.438494  0.6
1979 Ferguson I, Handy NC. Application of the direct configuration interaction method to the ground state of O2 Theoretica Chimica Acta. 53: 345-353. DOI: 10.1007/Bf00555694  1
1977 Clary DC, Handy NC. Hylleraas-type wavefunction for lithium hydride Chemical Physics Letters. 51: 483-486. DOI: 10.1016/0009-2614(77)85406-7  1
1976 Clary DC, Handy NC. CI-Hylleraas variational calculation on the ground state of the neon atom Physical Review A. 14: 1607-1613. DOI: 10.1103/Physreva.14.1607  1
1975 Buckingham AD, Handy NC, Whitehead RJ. Inner-electron ionisation energies of small molecules Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 71: 95-101. DOI: 10.1039/F29757100095  1
1975 Whitehead RJ, Handy NC. Variational calculation of vibration-rotation energy levels for triatomic molecules Journal of Molecular Spectroscopy. 55: 356-373. DOI: 10.1016/0022-2852(75)90274-X  1
1975 Pakiari AH, Handy NC. The configuration interaction method, and the triplet-singlet splitting in CH2 Theoretica Chimica Acta. 40: 17-23. DOI: 10.1007/Bf00547909  1
1974 Bucknell MG, Handy NC, Boys SF. Vibration-rotation wavefunctions and energies for any molecule obtained by a variational method Molecular Physics. 28: 759-776. DOI: 10.1080/00268977400102121  1
1973 Allison DJ, Handy NC, Boys SF. A new basis set for molecular wavefunetions Molecular Physics. 26: 715-723. DOI: 10.1080/00268977300102031  1
1973 Handy NC. Correlated gaussian wavefunctions Molecular Physics. 26: 169-176. DOI: 10.1080/00268977300101481  1
1973 Handy NC. A method for selection and use of numerical integration points for molecules with cylindrical symmetry Theoretica Chimica Acta. 31: 201-204. DOI: 10.1007/BF00526509  1
1973 Handy NC, Boys SF. Integration points for the reduction of boundary conditions Theoretica Chimica Acta. 31: 195-200. DOI: 10.1007/Bf00526508  1
1970 Weber TA, Handy NC, Parr RG. Self‐Consistent‐Field Atomic Wavefunctions from Efficient Nested Basis Sets Journal of Chemical Physics. 52: 1501-1507. DOI: 10.1063/1.1673159  1
1969 Handy NC, Marron MT, Silverstone HJ. Long-range behavior of Hartree-Fock orbitals Physical Review. 180: 45-48. DOI: 10.1103/Physrev.180.45  1
1969 Boys SF, Handy NC. A first solution, for LiH, of a molecular transcorrelated wave equation by means of restricted numerical integration Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 311: 309-329. DOI: 10.1098/Rspa.1969.0120  1
1969 Boys SF, Handy NC. The determination of energies and wavefunctions with full electronic correlation Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 310: 43-61. DOI: 10.1098/Rspa.1969.0061  1
1969 Boys SF, Handy NC. A condition to remove the indeterminacy in interelectronic correlation functions Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 309: 209-220. DOI: 10.1098/Rspa.1969.0038  1
1969 Anderson AB, Handy NC, Parr RG. Relationships between Vibrational Force Constants and Quadrupole Coupling Constants for Molecules and Solids Journal of Chemical Physics. 50: 3634-3635. DOI: 10.1063/1.1671599  1
1969 Weber TA, Handy NC. Linear Homogeneous Constrained Variation Procedure for Molecular Wavefunctions Journal of Chemical Physics. 50: 2214-2215. DOI: 10.1063/1.1671353  0.76
Show low-probability matches.