| Year |
Citation |
Score |
| 2021 |
Christensen AS, Sirumalla SK, Qiao Z, O'Connor MB, Smith DGA, Ding F, Bygrave PJ, Anandkumar A, Welborn M, Manby FR, Miller TF. OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy. The Journal of Chemical Physics. 155: 204103. PMID 34852495 DOI: 10.1063/5.0061990 |
0.315 |
|
| 2020 |
Dresselhaus T, Bungey CBA, Knowles PJ, Manby FR. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics. 153: 214114. PMID 33291918 DOI: 10.1063/5.0032900 |
0.325 |
|
| 2020 |
Williams ZM, Wiles TC, Manby FR. Accurate Hybrid Density Functionals with UW12 Correlation. Journal of Chemical Theory and Computation. PMID 32820918 DOI: 10.1021/Acs.Jctc.0C00442 |
0.376 |
|
| 2020 |
Chen LD, Lawniczak JJ, Ding F, Bygrave PJ, Riahi S, Manby FR, Mukhopadhyay S, Miller TF. Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis. Journal of Chemical Theory and Computation. PMID 32441933 DOI: 10.1021/Acs.Jctc.0C00169 |
0.354 |
|
| 2020 |
Werner HJ, Knowles PJ, Manby FR, Black JA, Doll K, Heßelmann A, Kats D, Köhn A, Korona T, Kreplin DA, Ma Q, Miller TF, Mitrushchenkov A, Peterson KA, Polyak I, et al. The Molpro quantum chemistry package. The Journal of Chemical Physics. 152: 144107. PMID 32295355 DOI: 10.1063/5.0005081 |
0.406 |
|
| 2019 |
Bourne Worster S, Stross C, Vaughan FMWC, Linden N, Manby FR. Structure and Efficiency in Bacterial Photosynthetic Light-Harvesting. The Journal of Physical Chemistry Letters. PMID 31714789 DOI: 10.1021/Acs.Jpclett.9B02625 |
0.319 |
|
| 2019 |
Lee SJR, Welborn M, Manby FR, Miller TF. Projection-Based Wavefunction-in-DFT Embedding. Accounts of Chemical Research. PMID 30969117 DOI: 10.1021/Acs.Accounts.8B00672 |
0.444 |
|
| 2019 |
Ranaghan KE, Shchepanovska D, Bennie SJ, Lawan N, Macrae SJ, Zurek J, Manby FR, Mulholland AJ. Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution. Journal of Chemical Information and Modeling. 59: 2063-2078. PMID 30794388 DOI: 10.1021/Acs.Jcim.8B00940 |
0.421 |
|
| 2019 |
Lee SJR, Ding F, Manby FR, Miller TF. Analytical gradients for projection-based wavefunction-in-DFT embedding The Journal of Chemical Physics. 151: 064112. DOI: 10.1063/1.5109882 |
0.441 |
|
| 2018 |
Welborn M, Manby FR, Miller TF. Even-handed subsystem selection in projection-based embedding. The Journal of Chemical Physics. 149: 144101. PMID 30316266 DOI: 10.1063/1.5050533 |
0.41 |
|
| 2018 |
Wiles TC, Manby FR. Wavefunction-like Correlation Model for Use in Hybrid Density Functionals. Journal of Chemical Theory and Computation. 14: 4590-4599. PMID 30080967 DOI: 10.1021/Acs.Jctc.8B00337 |
0.416 |
|
| 2018 |
Zhang X, Bennie SJ, van der Kamp MW, Glowacki DR, Manby FR, Mulholland AJ. Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding. Royal Society Open Science. 5: 171390. PMID 29515856 DOI: 10.1098/Rsos.171390 |
0.387 |
|
| 2018 |
Kats D, Usvyat D, Manby FR. Particle–hole symmetry in many-body theories of electron correlation Molecular Physics. 116: 1496-1503. DOI: 10.1080/00268976.2018.1448947 |
0.422 |
|
| 2017 |
Bennie SJ, Curchod BFE, Manby FR, Glowacki DR. Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies. The Journal of Physical Chemistry Letters. 8: 5559-5565. PMID 29076727 DOI: 10.1021/Acs.Jpclett.7B02500 |
0.448 |
|
| 2017 |
Ranaghan KE, Morris WG, Masgrau L, Senthilkumar K, Johannissen LO, Scrutton NS, Harvey JN, Manby FR, Mulholland AJ. Ab Initio QM/MM Modelling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase. The Journal of Physical Chemistry. B. PMID 28930453 DOI: 10.1021/Acs.Jpcb.7B06892 |
0.402 |
|
| 2017 |
Ding F, Tsuchiya T, Manby FR, Miller TF. Linear-response time-dependent embedded mean-field theory. Journal of Chemical Theory and Computation. PMID 28783359 DOI: 10.1021/Acs.Jctc.7B00666 |
0.393 |
|
| 2017 |
Sisto A, Stross C, van der Kamp MW, O'Connor M, McIntosh-Smith S, Johnson GT, Hohenstein EG, Manby FR, Glowacki DR, Martinez TJ. Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model. Physical Chemistry Chemical Physics : Pccp. PMID 28430270 DOI: 10.1039/C7Cp00492C |
0.397 |
|
| 2017 |
Pennifold RC, Bennie SJ, Miller TF, Manby FR. Correcting density-driven errors in projection-based embedding. The Journal of Chemical Physics. 146: 084113. PMID 28249446 DOI: 10.1063/1.4974929 |
0.43 |
|
| 2017 |
Ding F, Manby FR, Miller TF. Embedded mean-field theory with block-orthogonalized partitioning. Journal of Chemical Theory and Computation. PMID 28245122 DOI: 10.1021/Acs.Jctc.6B01065 |
0.427 |
|
| 2017 |
Lee SJ, Miyamoto K, Ding F, Manby FR, Miller TF. Density-based errors in mixed-basis mean-field electronic structure, with implications for embedding and QM/MM methods Chemical Physics Letters. 683: 375-382. DOI: 10.1016/J.Cplett.2017.04.059 |
0.401 |
|
| 2016 |
Miyamoto K, Miller TF, Manby FR. Fock-matrix corrections in density-functional theory, and use in embedded mean-field theory. Journal of Chemical Theory and Computation. PMID 27749063 DOI: 10.1021/Acs.Jctc.6B00685 |
0.479 |
|
| 2016 |
Stross C, Van der Kamp MW, Oliver TA, Harvey JN, Linden N, Manby FR. How Static Disorder Mimics Decoherence in Anisotropy Pump-Probe Experiments on Purple-Bacteria Light Harvesting Complexes. The Journal of Physical Chemistry. B. PMID 27723973 DOI: 10.1021/Acs.Jpcb.6B09916 |
0.318 |
|
| 2016 |
Bennie SJ, van der Kamp MW, Pennifold RC, Stella M, Manby FR, Mulholland AJ. A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase. Journal of Chemical Theory and Computation. 12: 2689-97. PMID 27159381 DOI: 10.1021/Acs.Jctc.6B00285 |
0.484 |
|
| 2016 |
Sadhukhan M, Manby FR. Quantum mechanics of Drude oscillators with full Coulomb interaction Physical Review B. 94: 115106. DOI: 10.1103/Physrevb.94.115106 |
0.653 |
|
| 2015 |
Fornace ME, Lee J, Miyamoto K, Manby FR, Miller TF. Embedded Mean-Field Theory. Journal of Chemical Theory and Computation. 11: 568-580. PMID 26580914 DOI: 10.1021/Ct5011032 |
0.396 |
|
| 2015 |
Fornace ME, Lee J, Miyamoto K, Manby FR, Miller TF. Correction to Embedded Mean-Field Theory. Journal of Chemical Theory and Computation. 11: 3968. PMID 26574476 DOI: 10.1021/Acs.Jctc.5B00630 |
0.331 |
|
| 2015 |
Gillan MJ, Alfè D, Manby FR. Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations Journal of Chemical Physics. 143: 102812-102812. PMID 26374005 DOI: 10.1063/1.4926444 |
0.39 |
|
| 2015 |
Bennie SJ, Stella M, Miller TF, Manby FR. Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set. The Journal of Chemical Physics. 143: 024105. PMID 26178088 DOI: 10.1063/1.4923367 |
0.44 |
|
| 2015 |
Kats D, Kreplin D, Werner HJ, Manby FR. Accurate thermochemistry from explicitly correlated distinguishable cluster approximation. The Journal of Chemical Physics. 142: 064111. PMID 25681891 DOI: 10.1063/1.4907591 |
0.36 |
|
| 2015 |
Stella M, Bennie SJ, Manby FR. Computational study of adsorption of cobalt on benzene and coronene Molecular Physics. 113: 1858-1864. DOI: 10.1080/00268976.2015.1018359 |
0.416 |
|
| 2014 |
Womack JC, Manby FR. Density fitting for three-electron integrals in explicitly correlated electronic structure theory. The Journal of Chemical Physics. 140: 044118. PMID 25669516 DOI: 10.1063/1.4863136 |
0.419 |
|
| 2014 |
Goodpaster JD, Barnes TA, Manby FR, Miller TF. Accurate and systematically improvable density functional theory embedding for correlated wavefunctions. The Journal of Chemical Physics. 140: 18A507. PMID 24832315 DOI: 10.1063/1.4864040 |
0.479 |
|
| 2014 |
Lawan N, Ranaghan KE, Manby FR, Mulholland AJ. Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase Chemical Physics Letters. 608: 380-385. DOI: 10.1016/J.Cplett.2014.06.010 |
0.384 |
|
| 2013 |
Kats D, Manby FR. Sparse tensor framework for implementation of general local correlation methods. The Journal of Chemical Physics. 138: 144101. PMID 24981522 DOI: 10.1063/1.4798940 |
0.355 |
|
| 2013 |
Gillan MJ, Alfè D, Bygrave PJ, Taylor CR, Manby FR. Energy benchmarks for water clusters and ice structures from an embedded many-body expansion. The Journal of Chemical Physics. 139: 114101. PMID 24070273 DOI: 10.1063/1.4820906 |
0.401 |
|
| 2013 |
Barnes TA, Goodpaster JD, Manby FR, Miller TF. Accurate basis set truncation for wavefunction embedding. The Journal of Chemical Physics. 139: 024103. PMID 23862925 DOI: 10.1063/1.4811112 |
0.476 |
|
| 2013 |
Kats D, Manby FR. Communication: The distinguishable cluster approximation. The Journal of Chemical Physics. 139: 021102. PMID 23862916 DOI: 10.1063/1.4813481 |
0.392 |
|
| 2013 |
Meier P, Bellchambers G, Klepp J, Manby FR, Rauhut G. Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris-Foulkes method. Physical Chemistry Chemical Physics : Pccp. 15: 10233-40. PMID 23525154 DOI: 10.1039/C3Cp50172H |
0.412 |
|
| 2013 |
Schütz M, Yang J, Chan GK, Manby FR, Werner HJ. The orbital-specific virtual local triples correction: OSV-L(T). The Journal of Chemical Physics. 138: 054109. PMID 23406100 DOI: 10.1063/1.4789415 |
0.465 |
|
| 2013 |
Bartok AP, Gillan MJ, Manby FR, Csanyi G. Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water Physical Review B. 88: 54104. DOI: 10.1103/Physrevb.88.054104 |
0.362 |
|
| 2012 |
Goodpaster JD, Barnes TA, Manby FR, Miller TF. Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes. The Journal of Chemical Physics. 137: 224113. PMID 23248993 DOI: 10.1063/1.4770226 |
0.459 |
|
| 2012 |
Bygrave PJ, Allan NL, Manby FR. The embedded many-body expansion for energetics of molecular crystals. Journal of Chemical Physics. 137: 164102-164102. PMID 23126690 DOI: 10.1063/1.4759079 |
0.391 |
|
| 2012 |
Manby FR, Stella M, Goodpaster JD, Miller TF. A Simple, Exact Density-Functional-Theory Embedding Scheme. Journal of Chemical Theory and Computation. 8: 2564-2568. PMID 22904692 DOI: 10.1021/Ct300544E |
0.452 |
|
| 2012 |
Gillan MJ, Manby FR, Towler MD, Alfe D. Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters Journal of Chemical Physics. 136: 244105-244105. PMID 22755563 DOI: 10.1063/1.4730035 |
0.404 |
|
| 2012 |
Yang J, Chan GK, Manby FR, Schütz M, Werner HJ. The orbital-specific-virtual local coupled cluster singles and doubles method. The Journal of Chemical Physics. 136: 144105. PMID 22502499 DOI: 10.1063/1.3696963 |
0.442 |
|
| 2012 |
Kurashige Y, Yang J, Chan GK, Manby FR. Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory. The Journal of Chemical Physics. 136: 124106. PMID 22462834 DOI: 10.1063/1.3696962 |
0.392 |
|
| 2012 |
Taylor CR, Bygrave PJ, Hart JN, Allan NL, Manby FR. Improving density functional theory for crystal polymorph energetics. Physical Chemistry Chemical Physics : Pccp. 14: 7739-43. PMID 22398949 DOI: 10.1039/C2Cp24090D |
0.392 |
|
| 2012 |
Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M. Molpro: A general-purpose quantum chemistry program package Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 242-253. DOI: 10.1002/Wcms.82 |
0.442 |
|
| 2011 |
Bellchambers GD, Manby FR. An approximate density-functional method using the Harris-Foulkes functional. Journal of Chemical Physics. 135: 84105-84105. PMID 21895157 DOI: 10.1063/1.3625433 |
0.46 |
|
| 2011 |
Yang J, Kurashige Y, Manby FR, Chan GK. Tensor factorizations of local second-order Møller-Plesset theory. The Journal of Chemical Physics. 134: 044123. PMID 21280703 DOI: 10.1063/1.3528935 |
0.466 |
|
| 2011 |
Lonsdale R, Harvey JN, Manby FR, Mulholland AJ. Comment on "a stationary-wave model of enzyme catalysis" by Carlo Canepa Journal of Computational Chemistry. 32: 368-369. PMID 20652884 DOI: 10.1002/Jcc.21618 |
0.385 |
|
| 2011 |
Werner HJ, Knizia G, Manby FR. Explicitly correlated coupled cluster methods with pair-specific geminals Molecular Physics. 109: 407-417. DOI: 10.1080/00268976.2010.526641 |
0.355 |
|
| 2010 |
Nolan S, Bygrave P, Allan NL, Manby FR. Comparison of the incremental and hierarchical methods for crystalline neon Journal of Physics: Condensed Matter. 22: 74201-74201. PMID 21386379 DOI: 10.1088/0953-8984/22/7/074201 |
0.424 |
|
| 2010 |
Goodpaster JD, Ananth N, Manby FR, Miller TF. Exact nonadditive kinetic potentials for embedded density functional theory. The Journal of Chemical Physics. 133: 084103. PMID 20815556 DOI: 10.1063/1.3474575 |
0.477 |
|
| 2010 |
van der Kamp MW, Zurek J, Manby FR, Harvey JN, Mulholland AJ. Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase. The Journal of Physical Chemistry. B. 114: 11303-14. PMID 20690673 DOI: 10.1021/Jp104069T |
0.445 |
|
| 2010 |
Brown P, Woods CJ, McIntosh-Smith S, Manby FR. A massively multicore parallelization of the Kohn-Sham energy gradients. Journal of Computational Chemistry. 31: 2008-13. PMID 20127716 DOI: 10.1002/Jcc.21485 |
0.367 |
|
| 2010 |
Binnie SJ, Nolan SJ, Drummond ND, Alfe D, Allan NL, Manby FR, Gillan MJ. Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry Physical Review B. 82. DOI: 10.1103/Physrevb.82.165431 |
0.389 |
|
| 2010 |
Loibl S, Manby FR, Schütz M. Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals Molecular Physics. 108: 477-485. DOI: 10.1080/00268970903580133 |
0.416 |
|
| 2010 |
Case D, Manby FR. The Ornstein–Zernike equation in molecular electronic structure theory Molecular Physics. 108: 307-314. DOI: 10.1080/00268970903446772 |
0.349 |
|
| 2010 |
Ren Q, Ranaghan KE, Mulholland AJ, Harvey JN, Manby FR, Balint-Kurti GG. Optimal control design of laser pulses for mode specific vibrational excitation in an enzyme-substrate complex Chemical Physics Letters. 491: 230-236. DOI: 10.1016/J.Cplett.2010.03.089 |
0.342 |
|
| 2009 |
Woods CJ, Brown P, Manby FR. Multicore Parallelization of Kohn-Sham Theory. Journal of Chemical Theory and Computation. 5: 1776-84. PMID 26610003 DOI: 10.1021/Ct900138J |
0.313 |
|
| 2009 |
Adler TB, Werner HJ, Manby FR. Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules. The Journal of Chemical Physics. 130: 054106. PMID 19206957 DOI: 10.1063/1.3040174 |
0.415 |
|
| 2009 |
Nolan SJ, Gillan MJ, Alfè D, Allan NL, Manby FR. Calculation of properties of crystalline lithium hydride using correlated wave function theory Physical Review B. 80: 1-7. DOI: 10.1103/Physrevb.80.165109 |
0.467 |
|
| 2008 |
Brown P, Woods C, McIntosh-Smith S, Manby FR. Massively Multicore Parallelization of Kohn-Sham Theory. Journal of Chemical Theory and Computation. 4: 1620-6. PMID 26620168 DOI: 10.1021/Ct800261J |
0.38 |
|
| 2008 |
Senthilkumar K, Mujika JI, Ranaghan KE, Manby FR, Mulholland AJ, Harvey JN. Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds. Journal of the Royal Society, Interface / the Royal Society. 5: S207-16. PMID 18782723 DOI: 10.1098/Rsif.2008.0243.Focus |
0.363 |
|
| 2008 |
Gillan MJ, Alfè D, de Gironcoli S, Manby FR. High-precision calculation of Hartree-Fock energy of crystals. Journal of Computational Chemistry. 29: 2098-106. PMID 18536055 DOI: 10.1002/Jcc.21033 |
0.385 |
|
| 2008 |
Goll E, Leininger T, Manby FR, Mitrushchenkov A, Werner HJ, Stoll H. Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes. Physical Chemistry Chemical Physics : Pccp. 10: 3353-7. PMID 18535717 DOI: 10.1039/B804672G |
0.422 |
|
| 2008 |
Eshuis H, Balint-Kurti GG, Manby FR. Dynamics of molecules in strong oscillating electric fields using time-dependent Hartree-Fock theory. The Journal of Chemical Physics. 128: 114113. PMID 18361560 DOI: 10.1063/1.2850415 |
0.377 |
|
| 2008 |
Woods CJ, Manby FR, Mulholland AJ. An efficient method for the calculation of quantum mechanics/molecular mechanics free energies. The Journal of Chemical Physics. 128: 014109. PMID 18190187 DOI: 10.1063/1.2805379 |
0.409 |
|
| 2007 |
Tew DP, Klopper W, Manby FR. The weak orthogonality functional in explicitly correlated pair theories. The Journal of Chemical Physics. 127: 174105. PMID 17994805 DOI: 10.1063/1.2795702 |
0.405 |
|
| 2007 |
Zou S, Balint-Kurti GG, Manby FR. Vibrationally selective optimal control of alignment and orientation using infrared laser pulses: application to carbon monoxide. The Journal of Chemical Physics. 127: 044107. PMID 17672681 DOI: 10.1063/1.2748400 |
0.309 |
|
| 2007 |
Herrmann T, Ren Q, Balint-Kurti GG, Manby FR. Ab initio design of picosecond infrared laser pulses for controlling vibrational-rotational excitation of CO molecules. The Journal of Chemical Physics. 126: 224309. PMID 17581056 DOI: 10.1063/1.2738469 |
0.36 |
|
| 2007 |
Werner HJ, Adler TB, Manby FR. General orbital invariant MP2-F12 theory. The Journal of Chemical Physics. 126: 164102. PMID 17477584 DOI: 10.1063/1.2712434 |
0.44 |
|
| 2007 |
Hesselmann A, Manby FR. Efficient exact exchange approximations in density-functional theory. The Journal of Chemical Physics. 123: 164116. PMID 16268690 DOI: 10.1063/1.2072887 |
0.452 |
|
| 2007 |
Maschio L, Usvyat D, Manby FR, Casassa S, Pisani C, Schütz M. Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms Physical Review B. 76: 75101. DOI: 10.1103/Physrevb.76.075101 |
0.39 |
|
| 2006 |
Manby FR, Alfè D, Gillan M. Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride Physical Chemistry Chemical Physics. 8: 5178-5180. PMID 17203141 DOI: 10.1039/B613676A |
0.405 |
|
| 2006 |
Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schütz M, Thiel S, Thiel W, Werner HJ. High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie (International Ed. in English). 45: 6856-9. PMID 16991165 DOI: 10.1002/Anie.200602711 |
0.417 |
|
| 2006 |
Manby FR, Werner HJ, Adler TB, May AJ. Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor. The Journal of Chemical Physics. 124: 94103. PMID 16526841 DOI: 10.1063/1.2173247 |
0.423 |
|
| 2006 |
Werner HJ, Manby FR. Explicitly correlated second-order perturbation theory using density fitting and local approximations. The Journal of Chemical Physics. 124: 054114. PMID 16468858 DOI: 10.1063/1.2150817 |
0.478 |
|
| 2006 |
Ren Q, Balint-Kurti GG, Manby FR, Artamonov M, Ho TS, Rabitz H. Quantum control of molecular vibrational and rotational excitations in a homonuclear diatomic molecule: a full three-dimensional treatment with polarization forces. The Journal of Chemical Physics. 124: 14111. PMID 16409028 DOI: 10.1063/1.2141616 |
0.333 |
|
| 2006 |
Klopper W, Manby FR, Ten-No S, Valeev EF. R12 methods in explicitly correlated molecular electronic structure theory International Reviews in Physical Chemistry. 25: 427-468. DOI: 10.1080/01442350600799921 |
0.369 |
|
| 2005 |
Claeyssens F, Ranaghan KE, Manby FR, Harvey JN, Mulholland AJ. Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization. Chemical Communications (Cambridge, England). 5068-70. PMID 16220173 DOI: 10.1039/B508181E |
0.338 |
|
| 2005 |
May AJ, Valeev E, Polly R, Manby FR. Analysis of the errors in explicitly correlated electronic structure theory Physical Chemistry Chemical Physics. 7: 2710-2713. PMID 16189584 DOI: 10.1039/B507781H |
0.362 |
|
| 2005 |
Fitzpatrick JA, Manby FR, Western CM. The interpretation of molecular magnetic hyperfine interactions. The Journal of Chemical Physics. 122: 84312. PMID 15836044 DOI: 10.1063/1.1851501 |
0.415 |
|
| 2005 |
Balint-Kurti GG, Manby FR, Ren Q, Artamonov M, Ho TS, Rabitz H. Quantum control of molecular motion including electronic polarization effects with a two-stage toolkit. The Journal of Chemical Physics. 122: 84110. PMID 15836023 DOI: 10.1063/1.1854632 |
0.357 |
|
| 2004 |
May AJ, Manby FR. An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal. The Journal of Chemical Physics. 121: 4479-85. PMID 15332877 DOI: 10.1063/1.1780891 |
0.382 |
|
| 2004 |
Schütz M, Werner HJ, Lindh R, Manby FR. Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations. The Journal of Chemical Physics. 121: 737-50. PMID 15260600 DOI: 10.1063/1.1760747 |
0.455 |
|
| 2004 |
Polly R, Werner HJ, Manby FR, Knowles PJ. Fast Hartree-Fock theory using local density fitting approximations Molecular Physics. 102: 2311-2321. DOI: 10.1080/0026897042000274801 |
0.483 |
|
| 2003 |
Ten-no S, Manby FR. Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory Journal of Chemical Physics. 119: 5358-5363. DOI: 10.1063/1.1600431 |
0.391 |
|
| 2003 |
Manby FR. Density fitting in second-order linear-r12 Møller–Plesset perturbation theory Journal of Chemical Physics. 119: 4607-4613. DOI: 10.1063/1.1594713 |
0.42 |
|
| 2003 |
Werner HJ, Manby FR, Knowles PJ. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations Journal of Chemical Physics. 118: 8149-8160. DOI: 10.1063/1.1564816 |
0.425 |
|
| 2003 |
Schütz M, Manby FR. Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals Physical Chemistry Chemical Physics. 5: 3349-3358. DOI: 10.1039/B304550A |
0.442 |
|
| 2002 |
Habershon S, Manby F. Comment on: “Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations” [Chem. Phys. Lett. 340 (2001) 552–558] Chemical Physics Letters. 354: 527-528. DOI: 10.1016/S0009-2614(02)00160-4 |
0.398 |
|
| 2002 |
Johnston RL, Mortimer-Jones TV, Roberts C, Darby S, Manby FR. Application of Genetic Algorithms in Nanoscience: Cluster Geometry Optimization Lecture Notes in Computer Science. 92-101. DOI: 10.1007/3-540-46004-7_10 |
0.315 |
|
| 2001 |
Manby FR, Knowles PJ. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters. 87: 163001. PMID 11690203 DOI: 10.1103/Physrevlett.87.163001 |
0.353 |
|
| 2001 |
Manby FR, Knowles PJ, Lloyd AW. The poisson equation in density fitting for the Kohn-Sham coulomb problem Journal of Chemical Physics. 115: 9144-9148. DOI: 10.1063/1.1414370 |
0.358 |
|
| 2001 |
Strange R, Manby FR, Knowles PJ. Automatic code generation in density functional theory Computer Physics Communications. 136: 310-318. DOI: 10.1016/S0010-4655(01)00148-5 |
0.321 |
|
| 2001 |
Manby FR, Tuckett RP, Knowles PJ. A theoretical study of the electronic spectroscopy of the SiF3 radical Chemical Physics Letters. 342: 599-602. DOI: 10.1016/S0009-2614(01)00633-9 |
0.308 |
|
| 2001 |
Manby FR, Knowles PJ, Lloyd AW. Density matrix functional theory in average and relative coordinates Chemical Physics Letters. 335: 409-419. DOI: 10.1016/S0009-2614(01)00075-6 |
0.36 |
|
| 2000 |
Manby FR, Knowles PJ. An exchange functional for accurate virtual orbital energies Journal of Chemical Physics. 112: 7002-7007. DOI: 10.1063/1.481298 |
0.427 |
|
| 1999 |
Manby FR, Knowles PJ. A real-space perturbation theory for electronic correlation Chemical Physics Letters. 310: 561-567. DOI: 10.1016/S0009-2614(99)00751-4 |
0.432 |
|
| 1999 |
McNicholas S, Manby FR. State‐selective core‐optimized spin‐coupled theory International Journal of Quantum Chemistry. 74: 97-102. DOI: 10.1002/(Sici)1097-461X(1999)74:2<97::Aid-Qua6>3.0.Co;2-A |
0.325 |
|
| 1998 |
Manby FR, Knowles PJ. A perturbation theory using a local potential from Hartree-Fock orbitals Chemical Physics Letters. 296: 1-7. DOI: 10.1016/S0009-2614(98)01029-X |
0.404 |
|
| 1997 |
Manby FR, Doggett G. Spin-coupled theory of resonances: preliminary calculations on s-wave helium Journal of Physics B. 30: 3343-3354. DOI: 10.1088/0953-4075/30/15/007 |
0.357 |
|
| 1995 |
Manby FR, Doggett G, Fletcher G. The application of spin-coupled theory to the first five 4∑+ states of HeH: a generalized slide-rule approach Journal of Molecular Structure-Theochem. 343: 63-67. DOI: 10.1016/0166-1280(95)90527-8 |
0.374 |
|
| 1993 |
Doggett G, Fletcher GD, Manby FR. 2Σ+, 2Π and 4Π excited states of HeH: an application of the spin coupled model Journal of Molecular Structure. 300: 191-201. DOI: 10.1016/0022-2860(93)87017-4 |
0.335 |
|
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