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Nicholas C. Handy - Publications

Affiliations: 
University of Cambridge, Cambridge, England, United Kingdom 
Area:
Quantum Chemistry
Website:
https://doi.org/10.1098/rsbm.2015.0002
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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  0.376
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  0.627
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  0.407
2009 Handy NC. Exchange and dynamic correlation Molecular Physics. 107: 721-726. DOI: 10.1080/00268970802416074  0.494
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  0.396
2008 Kais S, Handy NC. Molecular Physics: Preface Molecular Physics. 106: 191. DOI: 10.1080/00268970801892671  0.471
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  0.437
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  0.459
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  0.617
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  0.439
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  0.411
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  0.396
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  0.722
2006 Galek PTA, Handy NC, Lester WA. Quantum Monte Carlo studies on small molecules Molecular Physics. 104: 3069-3085. DOI: 10.1080/00268970600962071  0.44
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  0.42
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  0.431
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  0.445
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  0.459
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  0.397
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  0.615
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  0.445
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  0.434
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  0.32
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  0.437
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  0.362
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  0.436
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  0.386
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  0.779
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  0.419
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  0.423
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  0.386
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  0.672
2003 Colwell SM, Carter S, Handy NC. The rovibrational levels of ammonia Molecular Physics. 101: 523-544. DOI: 10.1080/00268970210159451  0.361
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  0.508
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  0.649
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  0.386
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  0.376
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  0.391
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  0.604
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  0.379
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  0.452
2002 Pahl FA, Handy NC. Plane waves and radial polynomials: A new mixed basis Molecular Physics. 100: 3199-3224. DOI: 10.1080/00268970210133206  0.445
2002 Carter S, Handy NC. The geometry and forcefield of acetylene Molecular Physics. 100: 681-698. DOI: 10.1080/00268970110105415  0.38
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  0.425
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  0.652
2002 Handy NC, Cohen AJ. A dynamical correlation functional Journal of Chemical Physics. 116: 5411-5418. DOI: 10.1063/1.1457432  0.374
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  0.368
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  0.441
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  0.422
2002 Carter S, Handy NC. On the representation of potential energy surfaces of polyatomic molecules in normal coordinates Chemical Physics Letters. 352: 1-7. DOI: 10.1016/S0009-2614(01)01381-1  0.424
2002 Senent M, Palmieri P, Carter S, Handy NC. The vibrations of benzene, studied by `Multimode' Chemical Physics Letters. 354: 1-8. DOI: 10.1016/S0009-2614(01)01327-6  0.36
2002 Molawi K, Cohen AJ, Handy NC. Left-right and dynamic correlation International Journal of Quantum Chemistry. 89: 86-93. DOI: 10.1002/Qua.10299  0.365
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  0.687
2001 King RA, Handy NC. Kinetic energy functionals for molecular calculations Molecular Physics. 99: 1005-1009. DOI: 10.1080/00268970010037745  0.456
2001 Handy NC, Cohen AJ. Left-right correlation energy Molecular Physics. 99: 403-412. DOI: 10.1080/00268970010018431  0.42
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  0.418
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  0.411
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  0.617
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  0.419
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  0.395
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  0.335
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  0.414
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  0.513
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  0.418
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  0.38
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  0.314
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  0.475
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  0.354
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  0.406
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  0.601
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  0.653
2000 Helgaker T, Wilson PJ, Amos RD, Handy NC. Nuclear shielding constants by density functional theory with gauge including atomic orbitals The Journal of Chemical Physics. 113: 2983-2989. DOI: 10.1063/1.1287056  0.522
2000 King RA, Handy NC. Kinetic energy functionals from the Kohn-Sham potential Physical Chemistry Chemical Physics. 2: 5049-5056. DOI: 10.1039/B005896N  0.459
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  0.636
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  0.357
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  0.467
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  0.596
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  0.399
2000 Cohen AJ, Handy NC. Assessment of exchange correlation functionals Chemical Physics Letters. 316: 160-166. DOI: 10.1016/S0009-2614(99)01273-7  0.345
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  0.346
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  0.384
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  0.361
1999 Handy NC, Carter S, Colwell SM. The vibrational energy levels of ammonia Molecular Physics. 96: 477-491. DOI: 10.1080/00268979909482985  0.382
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  0.645
1999 WILSON PJ, AMOS RD, HANDY NC. Density functional predictions for magnetizabilities and nuclear shielding constants Molecular Physics. 97: 757-768. DOI: 10.1080/00268979909482876  0.407
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  0.421
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  0.445
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  0.684
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  0.46
1999 Léonard C, Rosmus P, Carter S, Handy NC. Potential Energy Function and Vibrational States of the Electronic Ground State of N4+ The Journal of Physical Chemistry A. 103: 1846-1852. DOI: 10.1021/Jp984062B  0.462
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  0.533
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  0.449
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  0.643
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  0.484
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  0.643
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  0.352
1998 Handy NC, Tozer DJ. The development of new exchange-correlation functionals: 3 Molecular Physics. 94: 707-715. DOI: 10.1080/00268979809482363  0.625
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  0.371
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  0.653
1998 Chan GKL, Handy NC. A new chemical concept: Shape chemical potentials Journal of Chemical Physics. 109: 6287-6295. DOI: 10.1063/1.477270  0.357
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  0.639
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  0.466
1998 Tozer DJ, Handy NC. The development of new exchange-correlation functionals Journal of Chemical Physics. 108: 2545-2555. DOI: 10.1063/1.475638  0.659
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  0.482
1998 Tozer DJ, Handy NC. Development of new exchange-correlation functionals. 2 Journal of Physical Chemistry A. 102: 3162-3168. DOI: 10.1021/Jp980259S  0.557
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  0.576
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  0.484
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  0.687
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  0.507
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  0.358
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  0.376
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  0.452
1997 Mok DKW, Handy NC, Amos RD. A density functional water dimer potential surface Molecular Physics. 92: 667-675. DOI: 10.1080/002689797169943  0.368
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  0.626
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  0.335
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  0.475
1997 Crawford TD, Lee TJ, Handy NC, Schaefer HF. Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions The Journal of Chemical Physics. 107: 9980-9984. DOI: 10.1063/1.475302  0.361
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  0.661
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  0.34
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  0.774
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  0.725
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  0.397
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  0.808
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  0.357
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  0.379
1996 Neumann R, Nobes RH, Handy NC. Exchange functionals and potentials Molecular Physics. 87: 1-36. DOI: 10.1080/00268979600100011  0.438
1996 Tozer DJ, Ingamells VE, Handy NC. Exchange-correlation potentials Journal of Chemical Physics. 105: 9200-9213. DOI: 10.1063/1.472753  0.629
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  0.45
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  0.45
1996 Handy NC, Pople JA, Shavitt I. Samuel Francis Boys Journal of Physical Chemistry. 100: 6007-6016. DOI: 10.1021/Jp963465D  0.664
1996 Somasundram K, Handy NC. Density functional theory studies on sulfur-nitrogen species Journal of Physical Chemistry. 100: 17485-17489. DOI: 10.1021/Jp962072B  0.824
1996 Mok DKW, Neumann R, Handy NC. Dynamical and nondynamical correlation Journal of Physical Chemistry. 100: 6225-6230. DOI: 10.1021/Jp9528020  0.435
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  0.419
1996 Handy NC, Lee AM. The adiabatic approximation Chemical Physics Letters. 252: 425-430. DOI: 10.1016/0009-2614(96)00171-6  0.373
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  0.325
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  0.47
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  0.461
1996 Carter S, Handy NC. The geometry of formaldehyde Journal of Molecular Spectroscopy. 179: 65-72. DOI: 10.1006/Jmsp.1996.0184  0.334
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  0.418
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  0.439
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  0.373
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  0.401
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  0.324
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  0.451
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  0.348
1995 Laming GJ, Handy NC, Miller WH. Comparison of the Gaussian and Bessel Function Exchange Functionals with the Hartree-Fock Exchange for Molecules The Journal of Physical Chemistry. 99: 1880-1888. DOI: 10.1021/J100007A015  0.364
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  0.437
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  0.459
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  0.361
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  0.465
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  0.465
1995 Mura ME, Handy NC. Cuboidal basis functions Theoretica Chimica Acta. 90: 145-165. DOI: 10.1007/Bf01113845  0.456
1995 Pople JA, Gill PMW, Handy NC. Spin-unrestricted character of Kohn-Sham orbitals for open-shell systems International Journal of Quantum Chemistry. 56: 303-305. DOI: 10.1002/Qua.560560414  0.313
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  0.387
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  0.45
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  0.447
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  0.408
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  0.4
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  0.68
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  0.362
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  0.316
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  0.402
1993 Laming GJ, Handy NC, Amos RD. Kohn-sham calculations on open-shell diatomic molecules Molecular Physics. 80: 1121-1134. DOI: 10.1080/00268979300102921  0.491
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  0.356
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  0.637
1993 Murray CW, Handy NC, Laming GJ. Quadrature schemes for integrals of density functional theory Molecular Physics. 78: 997-1014. DOI: 10.1080/00268979300100651  0.356
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  0.591
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  0.394
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  0.327
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  0.623
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  0.411
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  0.351
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  0.671
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  0.474
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  0.412
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  0.421
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  0.425
1993 Handy NC, Murray CW, Amos RD. Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory The Journal of Physical Chemistry. 97: 4392-4396. DOI: 10.1021/J100119A023  0.453
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  0.427
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  0.42
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  0.436
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  0.317
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  0.394
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  0.354
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  0.397
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  0.47
1993 Handy NC, Tozer DJ, Laming GJ, Murray CW, Amos RD. Analytic Second Derivatives of the Potential Energy Surface Israel Journal of Chemistry. 33: 331-344. DOI: 10.1002/Ijch.199300040  0.664
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  0.444
1992 Smith CM, Amos RD, Handy NC. Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes Molecular Physics. 77: 381-396. DOI: 10.1080/00268979200102501  0.417
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  0.421
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  0.43
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  0.469
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  0.35
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  0.515
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  0.382
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  0.365
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  0.344
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  0.407
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  0.328
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  0.477
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  0.617
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  0.304
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  0.395
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  0.388
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  0.448
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  0.6
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  0.335
1991 Kobayashi R, Handy NC, Amos RD, Trucks GW, Frisch MJ, Pople JA. Gradient theory applied to the Brueckner doubles method The Journal of Chemical Physics. 95: 6723-6733. DOI: 10.1063/1.461544  0.384
1991 Maslen PE, Jayatilaka D, Colwell SM, Amos RD, Handy NC. Higher analytic derivatives. II. The fourth derivative of self‐consistent‐field energy The Journal of Chemical Physics. 95: 7409-7417. DOI: 10.1063/1.461367  0.418
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  0.564
1991 Rice JE, Handy NC. The calculation of frequency‐dependent polarizabilities as pseudo‐energy derivatives The Journal of Chemical Physics. 94: 4959-4971. DOI: 10.1063/1.460558  0.344
1991 Green WH, Handy NC, Knowles PJ, Carter S. Theoretical assignment of the visible spectrum of singlet methylene The Journal of Chemical Physics. 94: 118-132. DOI: 10.1063/1.460385  0.72
1991 Knowles PJ, Andrews JS, Amos RD, Handy NC, Pople JA. Restricted Møller—Plesset theory for open-shell molecules Chemical Physics Letters. 186: 130-136. DOI: 10.1016/S0009-2614(91)85118-G  0.637
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  0.642
1991 Andrews JS, Jayatilaka D, Bone RG, Handy NC, Amos RD. Spin contamination in single-determinant wavefunctions Chemical Physics Letters. 183: 423-431. DOI: 10.1016/0009-2614(91)90405-X  0.385
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  0.411
1991 Bearpark MJ, Handy NC, Amos RD, Maslen PE. Some investigations of the MP2-R12 method Theoretica Chimica Acta. 79: 361-372. DOI: 10.1007/Bf01114694  0.398
1991 Colwell SM, Jayatilaka D, Maslen PE, Amos RD, Handy NC. Higher analytic derivatives. I. A new implementation for the third derivative of theSCF energy International Journal of Quantum Chemistry. 40: 179-199. DOI: 10.1002/Qua.560400203  0.407
1990 Carter SR, Handy NC, Mills IM. Variational Calculations of Rovibrational States: A Precise High-Energy Potential Surface for HCN [and Discussion] Philosophical Transactions - Royal Society. Mathematical, Physical and Engineering Sciences. 332: 309-327. DOI: 10.1098/Rsta.1990.0117  0.446
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  0.434
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  0.371
1990 Rice JE, Amos RD, Colwell SM, Handy NC, Sanz J. Frequency dependent hyperpolarizabilities with application to formaldehyde and methyl fluoride The Journal of Chemical Physics. 93: 8828-8839. DOI: 10.1063/1.459221  0.39
1990 Carter S, Mills IM, Handy NC. Comment on: Highly vibrationally excited HCN The Journal of Chemical Physics. 93: 3722-3723. DOI: 10.1063/1.458805  0.398
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  0.364
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  0.541
1990 Bone RGA, Amos RD, Handy NC. Ab initio studies of acetylene tetramer and pentamer Journal of the Chemical Society, Faraday Transactions. 86: 1931. DOI: 10.1039/Ft9908601931  0.341
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  0.563
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  0.365
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  0.564
1990 Raghavachari K, Pople JA, Replogle ES, Head-Gordon M, Handy NC. Size-consistent Brueckner theory limited to double and triple substitutions Chemical Physics Letters. 167: 115-121. DOI: 10.1016/0009-2614(90)85081-M  0.511
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  0.407
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  0.407
1989 Knowles PJ, Handy NC. Unlimited full configuration interaction calculations The Journal of Chemical Physics. 91: 2396-2398. DOI: 10.1063/1.456997  0.583
1989 Lee TJ, Willetts A, Gaw JF, Handy NC. The molecular structure and vibrational spectrum of the cyclopropenyl cation, C3H+3, and its deuterated isotopomers The Journal of Chemical Physics. 90: 4330-4340. DOI: 10.1063/1.456644  0.556
1989 Senekowitsch J, Carter S, Zilch A, Werner H, Handy NC, Rosmus P. Theoretical rotational–vibrational spectrum of H2S The Journal of Chemical Physics. 90: 783-794. DOI: 10.1063/1.456103  0.425
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  0.461
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  0.426
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  0.568
1989 Bone RG, Murray CW, Amos RD, Handy NC. Stationary points on the potential energy surface of (C2H2)3 Chemical Physics Letters. 161: 166-174. DOI: 10.1016/0009-2614(89)85051-1  0.365
1989 Handy NC, Pople JA, Head-Gordon M, Raghavachari K, Trucks GW. Size-consistent Brueckner theory limited to double substitutions Chemical Physics Letters. 164: 185-192. DOI: 10.1016/0009-2614(89)85013-4  0.513
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  0.607
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  0.41
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  0.384
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  0.377
1988 Alberts IL, Handy NC. Mo/ller–Plesset third order calculations with large basis sets The Journal of Chemical Physics. 89: 2107-2115. DOI: 10.1063/1.455107  0.422
1988 Rice JE, Lee TJ, Handy NC. The analytic gradient for the coupled pair functional method: Formula and application for HCl, H2CO, and the dimer H2CO⋅⋅⋅HCl The Journal of Chemical Physics. 88: 7011-7023. DOI: 10.1063/1.454400  0.608
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  0.613
1988 Simandiras ED, Rice JE, Lee TJ, Amos RD, Handy NC. On the necessity offbasis functions for bending frequencies The Journal of Chemical Physics. 88: 3187-3195. DOI: 10.1063/1.453963  0.567
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  0.494
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  0.34
1988 Simandiras ED, Amos RD, Handy NC, Lee TJ, Rice JE, Remington RB, Schaefer HF. Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde Journal of the American Chemical Society. 110: 1388-1393. DOI: 10.1021/Ja00213A010  0.501
1988 Knowles PJ, Handy NC. Convergence of projected unrestricted Hartee-Fock Moeller-Plesset series. The Journal of Physical Chemistry. 92: 3097-3100. DOI: 10.1021/J100322A018  0.532
1988 Simandiras ED, Handy NC, Amos RD. Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene The Journal of Physical Chemistry. 92: 1739-1742. DOI: 10.1021/J100318A008  0.466
1988 Colwell SM, Handy NC. The microcomputer as a teaching tool for molecular orbital theory Journal of Chemical Education. 65: 21-27. DOI: 10.1021/Ed065P21  0.334
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  0.451
1988 Alberts IL, Handy NC, Simandiras ED. The structure and harmonic vibrational frequencies of the weakly bound complexes formed by HF with CO, CO2 and N2O Theoretica Chimica Acta. 74: 415-428. DOI: 10.1007/Bf01025842  0.307
1987 Rendell APL, Bacskay GB, Hush NS, Handy NC. The analytic configuration interaction gradient method: The calculation of one electron properties Journal of Chemical Physics. 87: 5976-5986. DOI: 10.1063/1.453521  0.476
1987 Carter S, Handy NC. A theoretical determination of the rovibrational energy levels of the water molecule The Journal of Chemical Physics. 87: 4294-4301. DOI: 10.1063/1.452887  0.406
1987 Okumura M, Yeh LI, Normand D, van den Biesen JJH, Bustamente SW, Lee YT, Lee TJ, Handy NC, Schaefer HF. Radiative decay lifetimes of CH−2 The Journal of Chemical Physics. 86: 3807-3815. DOI: 10.1063/1.451939  0.502
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  0.583
1987 Handy NC, Gaw JF, Simandiras ED. Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives Journal of the Chemical Society, Faraday Transactions. 83: 1577-1593. DOI: 10.1039/F29878301577  0.476
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  0.305
1987 Simandiras E, Amos R, Handy N. The analytic evaluation of second-order møller-plesset (MP2) dipole moment derivatives Chemical Physics. 114: 9-20. DOI: 10.1016/0301-0104(87)80015-0  0.401
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  0.405
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  0.354
1987 Simandiras ED, Gaw JF, Handy NC. The structure and vibrational frequencies of the ArH3+ ion and its isotopomers Chemical Physics Letters. 141: 166-174. DOI: 10.1016/0009-2614(87)85003-0  0.373
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  0.406
1987 Nobes RH, Pople JA, Radom L, Handy NC, Knowles PJ. Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical Chemical Physics Letters. 138: 481-485. DOI: 10.1016/0009-2614(87)80545-6  0.627
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  0.381
1987 Amos RD, Gaw JF, Handy NC, Simandiras ED, Somasundram K. Hydrogen-bonded complexes involving HF and HCl: the effects of electron correlation and anharmonicity Theoretica Chimica Acta. 71: 41-57. DOI: 10.1007/Bf00538480  0.798
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  0.39
1986 Lee TJ, Handy NC, Rice JE, Scheiner AC, Schaefer HF. The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH The Journal of Chemical Physics. 85: 3930-3938. DOI: 10.1063/1.451826  0.559
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  0.411
1986 Rice JE, Amos RD, Handy NC, Lee TJ, Schaefer HF. The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule The Journal of Chemical Physics. 85: 963-968. DOI: 10.1063/1.451253  0.583
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  0.627
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  0.396
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  0.427
1986 Handy NC, Lee TJ, Miller WH. Spin-orbit and diagonal born-oppenheimer corrections for the reaction F + H2 → HF + H Chemical Physics Letters. 125: 12-18. DOI: 10.1016/0009-2614(86)85146-6  0.315
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  0.433
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  0.347
1986 Somasundram K, Amos RD, Handy NC. Disilene, silylsilylene and their cations Theoretica Chimica Acta. 70: 393-406. DOI: 10.1007/Bf00531921  0.813
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  0.803
1986 Buckingham AD, Handy NC, Rice JE, Somasundram K, Dijkgraaf C. Reactions involving CO2, H2O, and NH3: The formation of (i) carbamic acid, (ii) urea, and (iii) carbonic acid Journal of Computational Chemistry. 7: 283-293. DOI: 10.1002/Jcc.540070306  0.765
1985 Amos RD, Handy NC, Knowles PJ, Rice JE, Stone AJ. AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia The Journal of Physical Chemistry. 89: 2186-2192. DOI: 10.1021/J100257A010  0.518
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  0.462
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  0.815
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  0.332
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  0.797
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  0.378
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  0.421
1984 Sexton GJ, Handy NC. Ab initio calculation for the fundamental frequencies of hzo Molecular Physics. 51: 1321-1330. DOI: 10.1080/00268978400100861  0.302
1984 Handy NC, Schaefer HF. On the evaluation of analytic energy derivatives for correlated wave functions The Journal of Chemical Physics. 81: 5031-5033. DOI: 10.1063/1.447489  0.37
1984 Hoffmann MR, Fox DJ, Gaw JF, Osamura Y, Yamaguchi Y, Grev RS, Fitzgerald G, Schaefer HF, Knowles PJ, Handy NC. Analytic energy second derivatives for general MCSCF wave functions The Journal of Chemical Physics. 80: 2660-2668. DOI: 10.1063/1.447061  0.616
1984 Raine GP, Schaefer HF, Handy NC. The HO+2 molecular ion. Geometrical structure and vibrational frequencies The Journal of Chemical Physics. 80: 319-324. DOI: 10.1063/1.446447  0.382
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  0.435
1984 Handy NC, Harrison RJ, Knowles PJ, Schaefer HF. An accurate variational wave function for lithium hydride The Journal of Physical Chemistry. 88: 4852-4854. DOI: 10.1021/J150665A010  0.538
1984 Handy NC, Nobes RH, Werner H. The ethylene radical cation: Twisted or planar? Chemical Physics Letters. 110: 459-463. DOI: 10.1016/0009-2614(84)87070-0  0.414
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  0.61
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  0.376
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  0.592
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  0.377
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  0.354
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  0.386
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  0.421
1982 Saxe P, Fox DJ, Schaefer HF, Handy NC. The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule The Journal of Chemical Physics. 77: 5584-5592. DOI: 10.1063/1.443765  0.399
1982 Knowles P, Sexton G, Handy N. Studies using the CASSCF wavefunction Chemical Physics. 72: 337-347. DOI: 10.1016/0301-0104(82)85131-8  0.612
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  0.457
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  0.35
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  0.349
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  0.391
1980 Gadre SR, Bartolotti LJ, Handy NC. Bounds for Coulomb energies The Journal of Chemical Physics. 72: 1034-1038. DOI: 10.1063/1.439270  0.613
1980 Miller WH, Handy NC, Adams JE. Reaction path Hamiltonian for polyatomic molecules The Journal of Chemical Physics. 72: 99-112. DOI: 10.1063/1.438959  0.37
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  0.398
1980 Handy NC. Multi-root configuration interaction calculations Chemical Physics Letters. 74: 280-283. DOI: 10.1016/0009-2614(80)85158-X  0.428
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  0.381
1979 Handy NC, Goddard JD, Schaefer HF. Generalization of the direct configuration interaction method to the Hartree–Fock interacting space for doublets, quartets, and open‐shell singlets. Applications to NO2and NO2− The Journal of Chemical Physics. 71: 426-435. DOI: 10.1063/1.438087  0.336
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  0.346
1978 Colwell SM, Handy NC, Miller WH. A semiclassical determination of the energy levels of a rigid asymmetric rotor The Journal of Chemical Physics. 68: 745-749. DOI: 10.1063/1.435747  0.363
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  0.393
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  0.588
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  0.434
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  0.459
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  0.381
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  0.759
1973 Allison DJ, Handy NC, Boys SF. A new basis set for molecular wavefunetions Molecular Physics. 26: 715-723. DOI: 10.1080/00268977300102031  0.716
1973 Handy NC. Correlated gaussian wavefunctions Molecular Physics. 26: 169-176. DOI: 10.1080/00268977300101481  0.342
1973 Handy NC, Boys SF. Integration points for the reduction of boundary conditions Theoretica Chimica Acta. 31: 195-200. DOI: 10.1007/Bf00526508  0.679
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  0.592
1970 Marron MT, Handy NC, Parr RG, Silverstone HJ. Solution of the Hartree-Fock problem by expansion onto nested bases International Journal of Quantum Chemistry. 4: 245-255. DOI: 10.1002/Qua.560040303  0.779
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  0.751
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  0.733
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  0.748
1969 Handy NC. Energies and Expectation Values for Be by the Transcorrelated Method Journal of Chemical Physics. 51: 3205-3212. DOI: 10.1063/1.1672496  0.412
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  0.646
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  0.314
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