Fred Manby's publications
Improving density functional theory for crystal polymorph energetics
C R Taylor, P J Bygrave, J Hart, N Allan, F Manby, Phys. Chem. Chem. Phys.,
,
(2012) 10.1039/c2cp24090d
Molpro: a general-purpose quantum chemistry program package
H-J Werner, P J Knowles, G Knizia, F R Manby, M Schütz, WIREs Comput Mol Sci,
2,
242 (2012) 10.1002/wcms.82
An approximate density-functional method using the Harris-Foulkes functional
G D Bellchambers, F R Manby, J. Chem. Phys.,
135,
084105 (2011) 10.1063/1.3625433
Comment on “A stationary-wave model of enzyme catalysis” by Carlo Canepa
R Lonsdale, J N Harvey, F R Manby, A J Mulholland, J. Comput. Chem.,
32,
368 (2011) 10.1002/jcc.21618
Tensor factorizations of local second-order Mo̸ller–Plesset theory
J Yang, Y Kurashige, F R Manby, G K L Chan, J. Chem. Phys.,
134,
044123 (2011) 10.1063/1.3528935
Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions
F Claeyssens, K E Ranaghan, N Lawan, S J Macrae, F R Manby, J N Harvey, A J Mulholland, Org. Biomol. Chem.,
9,
1578 (2011) 10.1039/c0ob00691b
Explicitly correlated coupled cluster methods with pair-specific geminals
H-J Werner, G Knizia, F R Manby, Molecular Physics,
109,
407 (2011) 10.1080/00268976.2010.526641
Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry
S Binnie, S Nolan, N Drummond, D Alfè, N Allan, F Manby, M Gillan, Phys. Rev. B,
82,
(2010) 10.1103/PhysRevB.82.165431
Testing High-Level QM/MM Methods for Modeling Enzyme Reactions: Acetyl-CoA Deprotonation in Citrate Synthase
M W van der Kamp, J Żurek, F R Manby, J N Harvey, A J Mulholland, J. Phys. Chem. B,
114,
11303 (2010) 10.1021/jp104069t
Exact nonadditive kinetic potentials for embedded density functional theory
J D Goodpaster, N Ananth, F R Manby, T F Miller, J. Chem. Phys.,
133,
084103 (2010) 10.1063/1.3474575
A massively multicore parallelization of the Kohn-Sham energy gradients
P Brown, C J Woods, S McIntosh-Smith, F R Manby, J. Comput. Chem.,
,
NA (2010) 10.1002/jcc.21485
Optimal control design of laser pulses for mode specific vibrational excitation in an enzyme–substrate complex
Q Ren, K E Ranaghan, A J Mulholland, J N Harvey, F R Manby, G G Balint-Kurti, Chemical Physics Letters,
491,
230 (2010) 10.1016/j.cplett.2010.03.089
Comparison of the incremental and hierarchical methods for crystalline neon
S J Nolan, P J Bygrave, N L Allan, F R Manby, J. Phys.: Condens. Matter,
22,
074201 (2010) 10.1088/0953-8984/22/7/074201
The Ornstein–Zernike equation in molecular electronic structure theory
D Case, F R Manby, Molecular Physics,
108,
307 (2010) 10.1080/00268970903446772
Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals
S Loibl, F R Manby, M Schütz, Molecular Physics,
108,
477 (2010) 10.1080/00268970903580133
Calculation of properties of crystalline lithium hydride using correlated wave function theory
S Nolan, M Gillan, D Alfè, N Allan, F Manby, Phys. Rev. B,
80,
(2009) 10.1103/PhysRevB.80.165109
Multicore Parallelization of Kohn−Sham Theory
C J Woods, P Brown, F R Manby, J. Chem. Theory Comput.,
5,
1776 (2009) 10.1021/ct900138j
Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules
T B Adler, H-J Werner, F R Manby, J. Chem. Phys.,
130,
054106 (2009) 10.1063/1.3040174
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds
K Senthilkumar, J I Mujika, K E Ranaghan, F R Manby, A J Mulholland, J N Harvey, Journal of The Royal Society Interface,
5,
S207 (2008) 10.1098/rsif.2008.0243.focus
Massively Multicore Parallelization of Kohn−Sham Theory
P Brown, C Woods, S McIntosh-Smith, F R Manby, J. Chem. Theory Comput.,
4,
1620 (2008) 10.1021/ct800261j
High-precision calculation of Hartree-Fock energy of crystals
M J Gillan, D Alfè, S de Gironcoli, F R Manby, J. Comput. Chem.,
29,
2098 (2008) 10.1002/jcc.21033
Dynamics of molecules in strong oscillating electric fields using time-dependent Hartree–Fock theory
H Eshuis, G G Balint-Kurti, F R Manby, J. Chem. Phys.,
128,
114113 (2008) 10.1063/1.2850415
An efficient method for the calculation of quantum mechanics/molecular mechanics free energies
C J Woods, F R Manby, A J Mulholland, J. Chem. Phys.,
128,
014109 (2008) 10.1063/1.2805379
Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes
E Goll, T Leininger, F R Manby, A Mitrushchenkov, H-J Werner, H Stoll, Phys. Chem. Chem. Phys.,
10,
3353 (2008) 10.1039/b804672g
The weak orthogonality functional in explicitly correlated pair theories
D P Tew, W Klopper, F R Manby, J. Chem. Phys.,
127,
174105 (2007) 10.1063/1.2795702
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms
L Maschio, D Usvyat, F Manby, S Casassa, C Pisani, M Schütz, Phys. Rev. B,
76,
(2007) 10.1103/PhysRevB.76.075101
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal
D Usvyat, L Maschio, F Manby, S Casassa, M Schütz, C Pisani, Phys. Rev. B,
76,
(2007) 10.1103/PhysRevB.76.075102
Vibrationally selective optimal control of alignment and orientation using infrared laser pulses: Application to carbon monoxide
S Zou, G G Balint-Kurti, F R Manby, J. Chem. Phys.,
127,
044107 (2007) 10.1063/1.2748400
Ab initio design of picosecond infrared laser pulses for controlling vibrational-rotational excitation of CO molecules
T Herrmann, Q Ren, G G Balint-Kurti, F R Manby, J. Chem. Phys.,
126,
224309 (2007) 10.1063/1.2738469
General orbital invariant MP2-F12 theory
H-J Werner, T B Adler, F R Manby, J. Chem. Phys.,
126,
164102 (2007) 10.1063/1.2712434
Design of infrared laser pulses for the deexcitation of highly excited homonuclear diatomic molecules
Q Ren, G G Balint-Kurti, F R Manby, M Artamonov, T-S Ho, H Rabitz, J. Chem. Phys.,
125,
021104 (2006) 10.1063/1.2221932
R12 methods in explicitly correlated molecular electronic structure theory
W Klopper, F R Manby, S Ten-No, E F Valeev, International Reviews in Physical Chemistry,
25,
427 (2006) 10.1080/01442350600799921
Analytical Control of Molecular Excitations Including Strong Field Polarization Effects
S Zou, Q Ren, G Balint-Kurti, F Manby, Phys. Rev. Lett.,
96,
(2006) 10.1103/PhysRevLett.96.243003
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
F R Manby, H-J Werner, T B Adler, A J May, J. Chem. Phys.,
124,
094103 (2006) 10.1063/1.2173247
Explicitly correlated second-order perturbation theory using density fitting and local approximations
H-J Werner, F R Manby, J. Chem. Phys.,
124,
054114 (2006) 10.1063/1.2150817
Quantum control of molecular vibrational and rotational excitations in a homonuclear diatomic molecule: A full three-dimensional treatment with polarization forces
Q Ren, G G Balint-Kurti, F R Manby, M Artamonov, T-S Ho, H Rabitz, J. Chem. Phys.,
124,
014111 (2006) 10.1063/1.2141616
Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride
F R Manby, D Alf?, M J Gillan, Phys. Chem. Chem. Phys.,
8,
5178 (2006) 10.1039/b613676a
High-Accuracy Computation of Reaction Barriers in Enzymes
F Claeyssens, J N Harvey, F R Manby, R A Mata, A J Mulholland, K E Ranaghan, M Schütz, S Thiel, W Thiel, H-J Werner, Angew. Chem. Int. Ed.,
45,
6856 (2006) 10.1002/anie.200602711
Efficient exact exchange approximations in density-functional theory
A Heßelmann, F R Manby, J. Chem. Phys.,
123,
164116 (2005) 10.1063/1.2072887
Quantum control of molecular motion including electronic polarization effects with a two-stage toolkit
G G Balint-Kurti, F R Manby, Q Ren, M Artamonov, T-S Ho, H Rabitz, J. Chem. Phys.,
122,
084110 (2005) 10.1063/1.1854632
The interpretation of molecular magnetic hyperfine interactions
J A J Fitzpatrick, F R Manby, C M Western, J. Chem. Phys.,
122,
084312 (2005) 10.1063/1.1851501
Analysis of the errors in explicitly correlated electronic structure theory
A J May, E Valeev, R Polly, F R Manby, Phys. Chem. Chem. Phys.,
7,
2710 (2005) 10.1039/b507781h
Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization
F Claeyssens, K E Ranaghan, F R Manby, J N Harvey, A J Mulholland, Chem. Commun.,
,
5068 (2005) 10.1039/b508181e
Fast Hartree–Fock theory using local density fitting approximations
R Polly, H-J Werner *, F R Manby, P J Knowles, Molecular Physics,
102,
2311 (2004) 10.1080/0026897042000274801
An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal
A J May, F R Manby, J. Chem. Phys.,
121,
4479 (2004) 10.1063/1.1780891
Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations
M Schütz, H-J Werner, R Lindh, F R Manby, J. Chem. Phys.,
121,
737 (2004) 10.1063/1.1760747
Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory
S Ten-no, F R Manby, J. Chem. Phys.,
119,
5358 (2003) 10.1063/1.1600431
Density fitting in second-order linear-r[sub 12] Møller–Plesset perturbation theory
F R Manby, J. Chem. Phys.,
119,
4607 (2003) 10.1063/1.1594713
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
H-J Werner, F R Manby, P J Knowles, J. Chem. Phys.,
118,
8149 (2003) 10.1063/1.1564816
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
M Sch�tz, F R Manby, Phys. Chem. Chem. Phys.,
5,
3349 (2003) 10.1039/b304550a
Comment on: “Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations” [Chem. Phys. Lett. 340 (2001) 552–558]
S Habershon, FR Manby, Chemical Physics Letters,
354,
527 (2002) 10.1016/S0009-2614(02)00160-4
The Poisson equation in density fitting for the Kohn-Sham Coulomb problem
F R Manby, P J Knowles, A W Lloyd, J. Chem. Phys.,
115,
9144 (2001) 10.1063/1.1414370
Poisson Equation in the Kohn-Sham Coulomb Problem
F Manby, P Knowles, Phys. Rev. Lett.,
87,
(2001) 10.1103/PhysRevLett.87.163001
A theoretical study of the electronic spectroscopy of the SiF3 radical
FR Manby, RP Tuckett, PJ Knowles, Chemical Physics Letters,
342,
599 (2001) 10.1016/S0009-2614(01)00633-9
Automatic code generation in density functional theory
R Strange, FR Manby, PJ Knowles, Computer Physics Communications,
136,
310 (2001) 10.1016/S0010-4655(01)00148-5
Density matrix functional theory in average and relative coordinates
FR Manby, PJ Knowles, AW Lloyd, Chemical Physics Letters,
335,
409 (2001) 10.1016/S0009-2614(01)00075-6
An exchange functional for accurate virtual orbital energies
F R Manby, P J Knowles, J. Chem. Phys.,
112,
7002 (2000) 10.1063/1.481298
Erratum
Chemical Physics Letters,
312,
347 (1999) 10.1016/S0009-2614(99)00968-9
A real-space perturbation theory for electronic correlation
FR Manby, PJ Knowles, Chemical Physics Letters,
310,
561 (1999) 10.1016/S0009-2614(99)00751-4
State-selective core-optimized spin-coupled theory
S J McNicholas, F R Manby, Int. J. Quant. Chem.,
74,
97 (1999) 10.1002/(SICI)1097-461X(1999)74:2<97::AID-QUA6>3.0.CO;2-A
N
-electron multi-configurational spin-coupled wavefunctions for Feshbach resonances
F R Manby, G Doggett, J. Phys. B: At. Mol. Opt. Phys.,
32,
1933 (1999) 10.1088/0953-4075/32/8/312
Erratum
Chemical Physics Letters,
304,
126 (1999) 10.1016/S0009-2614(99)00296-1
A perturbation theory using a local potential from Hartree–Fock orbitals
FR Manby, PJ Knowles, Chemical Physics Letters,
296,
1 (1998) 10.1016/S0009-2614(98)01029-X
State-selective optimization of multiconfigurational spin-coupled wavefunctions
F R Manby, G Doggett, J. Phys. B: At. Mol. Opt. Phys.,
31,
949 (1998) 10.1088/0953-4075/31/5/006
Spin-coupled theory of resonances: preliminary calculations on s-wave helium
F R Manby, G Doggett, J. Phys. B: At. Mol. Opt. Phys.,
30,
3343 (1997) 10.1088/0953-4075/30/15/007
The application of spin-coupled theory to the first five 4∑+ states of HeH: a generalized slide-rule approach
F Manby, Journal of Molecular Structure: THEOCHEM,
343,
63 (1995) 10.1016/0166-1280(95)90527-8
2Σ+, 2Π and 4Π excited states of HeH: an application of the spin coupled model
G Doggett, G D Fletcher, F R Manby, Journal of Molecular Structure,
300,
191 (1993) 10.1016/0022-2860(93)87017-4