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Items: 1 to 50 of 77

1.

Principal Domains in Local Correlation Theory.

Tew DP.

J Chem Theory Comput. 2019 Oct 17. doi: 10.1021/acs.jctc.9b00619. [Epub ahead of print]

PMID:
31622093
2.

Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field.

Shannon RJ, Hornung B, Tew DP, Glowacki DR.

J Phys Chem A. 2019 Apr 4;123(13):2991-2999. doi: 10.1021/acs.jpca.8b12006. Epub 2019 Mar 25.

PMID:
30793911
3.

Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins.

Li Manni G, Kats D, Tew DP, Alavi A.

J Chem Theory Comput. 2019 Mar 12;15(3):1492-1497. doi: 10.1021/acs.jctc.8b01277. Epub 2019 Feb 5.

4.

Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives.

Tew DP, Hättig C, Graf NK.

Phys Chem Chem Phys. 2019 Jul 14;21(26):14063-14072. doi: 10.1039/c8cp06952b. Epub 2019 Jan 18.

PMID:
30656295
5.

Experimental and computational studies of Criegee intermediate reactions with NH3 and CH3NH2.

Chhantyal-Pun R, Shannon RJ, Tew DP, Caravan RL, Duchi M, Wong C, Ingham A, Feldman C, McGillen MR, Khan MAH, Antonov IO, Rotavera B, Ramasesha K, Osborn DL, Taatjes CA, Percival CJ, Shallcross DE, Orr-Ewing AJ.

Phys Chem Chem Phys. 2019 Jul 3;21(26):14042-14052. doi: 10.1039/c8cp06810k.

PMID:
30652179
6.

Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation.

Kats D, Tew DP.

J Chem Theory Comput. 2019 Jan 8;15(1):13-17. doi: 10.1021/acs.jctc.8b01047. Epub 2018 Dec 4.

PMID:
30500205
7.

Interplay between Electronic Correlation and Metal-Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes.

Giner E, Tew DP, Garniron Y, Alavi A.

J Chem Theory Comput. 2018 Dec 11;14(12):6240-6252. doi: 10.1021/acs.jctc.8b00591. Epub 2018 Nov 8.

PMID:
30347156
8.

Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies.

Kesharwani MK, Sylvetsky N, Köhn A, Tew DP, Martin JML.

J Chem Phys. 2018 Oct 21;149(15):154109. doi: 10.1063/1.5048665.

PMID:
30342453
9.

Relaxing Constrained Amplitudes: Improved F12 Treatments of Orbital Optimization and Core-Valence Correlation Energies.

Tew DP, Kats D.

J Chem Theory Comput. 2018 Nov 13;14(11):5435-5440. doi: 10.1021/acs.jctc.8b00792. Epub 2018 Oct 16.

PMID:
30285423
10.

Ab initio instanton rate theory made efficient using Gaussian process regression.

Laude G, Calderini D, Tew DP, Richardson JO.

Faraday Discuss. 2018 Dec 13;212(0):237-258. doi: 10.1039/c8fd00085a.

PMID:
30230495
11.

Simulating the vibrational quantum dynamics of molecules using photonics.

Sparrow C, Martín-López E, Maraviglia N, Neville A, Harrold C, Carolan J, Joglekar YN, Hashimoto T, Matsuda N, O'Brien JL, Tew DP, Laing A.

Nature. 2018 May;557(7707):660-667. doi: 10.1038/s41586-018-0152-9. Epub 2018 May 30.

PMID:
29849155
12.

Witnessing eigenstates for quantum simulation of Hamiltonian spectra.

Santagati R, Wang J, Gentile AA, Paesani S, Wiebe N, McClean JR, Morley-Short S, Shadbolt PJ, Bonneau D, Silverstone JW, Tew DP, Zhou X, O'Brien JL, Thompson MG.

Sci Adv. 2018 Jan 26;4(1):eaap9646. doi: 10.1126/sciadv.aap9646. eCollection 2018 Jan.

13.

Communication: Quasi-robust local density fitting.

Tew DP.

J Chem Phys. 2018 Jan 7;148(1):011102. doi: 10.1063/1.5013111.

PMID:
29306303
14.

Molecular geometries and other properties of H2O⋯AgI and H3N⋯AgI as characterised by rotational spectroscopy and ab initio calculations.

Medcraft C, Gougoula E, Bittner DM, Mullaney JC, Blanco S, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2017 Dec 21;147(23):234308. doi: 10.1063/1.5008744.

PMID:
29272951
15.

Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea.

Mullaney JC, Medcraft C, Tew DP, Lewis-Borrell L, Golding BT, Walker NR, Legon AC.

Phys Chem Chem Phys. 2017 Sep 20;19(36):25080-25085. doi: 10.1039/c7cp04315e.

PMID:
28880033
16.

A Structurally Characterized Fluoroalkyne.

Hall LM, Tew DP, Pridmore NE, Whitwood AC, Lynam JM, Slattery JM.

Angew Chem Int Ed Engl. 2017 Jun 19;56(26):7551-7556. doi: 10.1002/anie.201702401. Epub 2017 May 23.

PMID:
28544216
17.

The Dynamics of the Reaction of FeO+ and H2 : A Model for Inorganic Oxidation.

Essafi S, Tew DP, Harvey JN.

Angew Chem Int Ed Engl. 2017 May 15;56(21):5790-5794. doi: 10.1002/anie.201702009. Epub 2017 Apr 21.

PMID:
28429418
18.

Experimental Bayesian Quantum Phase Estimation on a Silicon Photonic Chip.

Paesani S, Gentile AA, Santagati R, Wang J, Wiebe N, Tew DP, O'Brien JL, Thompson MG.

Phys Rev Lett. 2017 Mar 10;118(10):100503. doi: 10.1103/PhysRevLett.118.100503. Epub 2017 Mar 7.

PMID:
28339220
19.

Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface.

Tew DP, Mizukami W.

J Phys Chem A. 2016 Dec 15;120(49):9815-9828. Epub 2016 Dec 2.

PMID:
27973803
20.

Geometries of H2S⋯MI (M = Cu, Ag, Au) complexes studied by rotational spectroscopy: The effect of the metal atom.

Medcraft C, Bittner DM, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2016 Nov 21;145(19):194306.

PMID:
27875874
21.
22.

Explicitly correlated coupled-cluster theory with Brueckner orbitals.

Tew DP.

J Chem Phys. 2016 Aug 21;145(7):074103. doi: 10.1063/1.4960655.

PMID:
27544083
23.

Highly Unsaturated Platinum and Palladium Carbenes PtC3 and PdC3 Isolated and Characterized in the Gas Phase.

Bittner DM, Zaleski DP, Tew DP, Walker NR, Legon AC.

Angew Chem Weinheim Bergstr Ger. 2016 Mar 7;128(11):3832-3835. Epub 2016 Feb 15.

24.

H3PAgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations.

Stephens SL, Tew DP, Walker NR, Legon AC.

Phys Chem Chem Phys. 2016 Jul 28;18(28):18971-7. doi: 10.1039/c6cp03512d. Epub 2016 Jun 29.

25.

Gas phase complexes of H3NCuF and H3NCuI studied by rotational spectroscopy and ab initio calculations: the effect of X (X = F, Cl, Br, I) in OCCuX and H3NCuX.

Bittner DM, Stephens SL, Zaleski DP, Tew DP, Walker NR, Legon AC.

Phys Chem Chem Phys. 2016 May 21;18(19):13638-45. doi: 10.1039/c6cp01368f. Epub 2016 May 3.

PMID:
27139221
26.

Highly Unsaturated Platinum and Palladium Carbenes PtC3 and PdC3 Isolated and Characterized in the Gas Phase.

Bittner DM, Zaleski DP, Tew DP, Walker NR, Legon AC.

Angew Chem Int Ed Engl. 2016 Mar 7;55(11):3768-71. doi: 10.1002/anie.201511646. Epub 2016 Feb 16.

27.

Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations.

Mullaney JC, Zaleski DP, Tew DP, Walker NR, Legon AC.

Chemphyschem. 2016 Apr 18;17(8):1154-8. doi: 10.1002/cphc.201501179. Epub 2016 Feb 25.

PMID:
26812549
28.

First UHF Implementation of the Incremental Scheme for Open-Shell Systems.

Anacker T, Tew DP, Friedrich J.

J Chem Theory Comput. 2016 Jan 12;12(1):65-78. doi: 10.1021/acs.jctc.5b00933. Epub 2015 Dec 8.

PMID:
26605975
29.

Interaction of a pseudo-π C-C bond with cuprous and argentous chlorides: Cyclopropane⋯CuCl and cyclopropane⋯AgCl investigated by rotational spectroscopy and ab initio calculations.

Zaleski DP, Mullaney JC, Bittner DM, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2015 Oct 28;143(16):164314. doi: 10.1063/1.4934539.

PMID:
26520520
30.

Intramolecular competition between n-pair and π-pair hydrogen bonding: Microwave spectrum and internal dynamics of the pyridine-acetylene hydrogen-bonded complex.

Mackenzie RB, Dewberry CT, Coulston E, Cole GC, Legon AC, Tew DP, Leopold KR.

J Chem Phys. 2015 Sep 14;143(10):104309. doi: 10.1063/1.4929997.

PMID:
26374037
31.

An Isolated Complex of Ethyne and Gold Iodide Characterized by Broadband Rotational Spectroscopy and Ab initio Calculations.

Mullaney JC, Stephens SL, Zaleski DP, Sprawling MJ, Tew DP, Walker NR, Legon AC.

J Phys Chem A. 2015 Sep 17;119(37):9636-43. doi: 10.1021/acs.jpca.5b06593. Epub 2015 Sep 4.

PMID:
26305995
32.

A Gaussian wave packet phase-space representation of quantum canonical statistics.

Coughtrie DJ, Tew DP.

J Chem Phys. 2015 Jul 28;143(4):044102. doi: 10.1063/1.4927235.

PMID:
26233102
33.

Distortions of ethyne when complexed with a cuprous or argentous halide: the rotational spectrum of C2H2CuF.

Zaleski DP, Stephens SL, Tew DP, Bittner DM, Walker NR, Legon AC.

Phys Chem Chem Phys. 2015 Jul 15;17(29):19230-7. doi: 10.1039/c5cp02248g.

34.

Explicitly correlated ring-coupled-cluster-doubles theory.

Hehn AS, Tew DP, Klopper W.

J Chem Phys. 2015 May 21;142(19):194106. doi: 10.1063/1.4921256.

PMID:
26001446
35.

A monomeric complex of ammonia and cuprous chloride: H3N⋯CuCl isolated and characterised by rotational spectroscopy and ab initio calculations.

Bittner DM, Zaleski DP, Stephens SL, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2015 Apr 14;142(14):144302. doi: 10.1063/1.4916391.

PMID:
25877573
36.

Chemistry in laser-induced plasmas: formation of M-C≡C-Cl (M = Ag or Cu) and their characterization by rotational spectroscopy.

Zaleski DP, Tew DP, Walker NR, Legon AC.

J Phys Chem A. 2015 Mar 26;119(12):2919-25. doi: 10.1021/acs.jpca.5b01861. Epub 2015 Mar 10.

37.

Halogen bonding in the gas phase: a comparison of the iodine bond in B⋯ICl and B⋯ICF3 for simple Lewis Bases B.

Hill JG, Legon AC, Tew DP, Walker NR.

Top Curr Chem. 2015;358:43-77. doi: 10.1007/128_2014_574.

PMID:
25467533
38.

A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors.

Glowacki DR, O'Connor M, Calabró G, Price J, Tew P, Mitchell T, Hyde J, Tew DP, Coughtrie DJ, McIntosh-Smith S.

Faraday Discuss. 2014;169:63-87. doi: 10.1039/c4fd00008k. Epub 2014 Jun 6.

PMID:
25340458
39.

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression.

Mizukami W, Habershon S, Tew DP.

J Chem Phys. 2014 Oct 14;141(14):144310. doi: 10.1063/1.4897486.

PMID:
25318725
40.

The Dalton quantum chemistry program system.

Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, Fernández B, Ferrighi L, Fliegl H, Frediani L, Hald K, Halkier A, Hättig C, Heiberg H, Helgaker T, Hennum AC, Hettema H, Hjertenæs E, Høst S, Høyvik IM, Iozzi MF, Jansík B, Jensen HJ, Jonsson D, Jørgensen P, Kauczor J, Kirpekar S, Kjærgaard T, Klopper W, Knecht S, Kobayashi R, Koch H, Kongsted J, Krapp A, Kristensen K, Ligabue A, Lutnæs OB, Melo JI, Mikkelsen KV, Myhre RH, Neiss C, Nielsen CB, Norman P, Olsen J, Olsen JM, Osted A, Packer MJ, Pawlowski F, Pedersen TB, Provasi PF, Reine S, Rinkevicius Z, Ruden TA, Ruud K, Rybkin VV, Sałek P, Samson CC, de Merás AS, Saue T, Sauer SP, Schimmelpfennig B, Sneskov K, Steindal AH, Sylvester-Hvid KO, Taylor PR, Teale AM, Tellgren EI, Tew DP, Thorvaldsen AJ, Thøgersen L, Vahtras O, Watson MA, Wilson DJ, Ziolkowski M, Agren H.

Wiley Interdiscip Rev Comput Mol Sci. 2014 May;4(3):269-284.

41.

Changes in the geometries of C₂H₂ and C₂H₄ on coordination to CuCl revealed by broadband rotational spectroscopy and ab-initio calculations.

Stephens SL, Bittner DM, Mikhailov VA, Mizukami W, Tew DP, Walker NR, Legon AC.

Inorg Chem. 2014 Oct 6;53(19):10722-30. doi: 10.1021/ic501899c. Epub 2014 Sep 18.

PMID:
25233123
42.

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems.

Schmitz G, Hättig C, Tew DP.

Phys Chem Chem Phys. 2014 Oct 28;16(40):22167-78. doi: 10.1039/c4cp03502j. Epub 2014 Sep 12.

PMID:
25213320
43.

The Nosé-Hoover looped chain thermostat for low temperature thawed Gaussian wave-packet dynamics.

Coughtrie DJ, Tew DP.

J Chem Phys. 2014 May 21;140(19):194106. doi: 10.1063/1.4875517.

PMID:
24852529
44.

Distortion of ethyne on coordination to silver acetylide, C2H2⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations.

Stephens SL, Zaleski DP, Mizukami W, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2014 Mar 28;140(12):124310. doi: 10.1063/1.4868035.

PMID:
24697444
45.

Quantum yields for photochemical production of NO2 from organic nitrates at tropospherically relevant wavelengths.

Higgins CM, Evans LA, Lloyd-Jones GC, Shallcross DE, Tew DP, Orr-Ewing AJ.

J Phys Chem A. 2014 Apr 17;118(15):2756-64. doi: 10.1021/jp501517t. Epub 2014 Apr 8.

PMID:
24684215
46.

A second-order multi-reference perturbation method for molecular vibrations.

Mizukami W, Tew DP.

J Chem Phys. 2013 Nov 21;139(19):194108. doi: 10.1063/1.4830100.

PMID:
24320317
47.

Explicitly correlated plane waves: accelerating convergence in periodic wavefunction expansions.

Grüneis A, Shepherd JJ, Alavi A, Tew DP, Booth GH.

J Chem Phys. 2013 Aug 28;139(8):084112. doi: 10.1063/1.4818753.

PMID:
24006979
48.

Distortion of ethyne on formation of a π complex with silver chloride: C2H2⋯Ag-Cl characterised by rotational spectroscopy and ab initio calculations.

Stephens SL, Mizukami W, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2012 Nov 7;137(17):174302. doi: 10.1063/1.4761895.

PMID:
23145726
49.

An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo.

Booth GH, Cleland D, Alavi A, Tew DP.

J Chem Phys. 2012 Oct 28;137(16):164112. doi: 10.1063/1.4762445.

PMID:
23126700
50.

Controlling electronic product branching at conical intersections in the UV photolysis of para-substituted thiophenols.

Oliver TA, King GA, Tew DP, Dixon RN, Ashfold MN.

J Phys Chem A. 2012 Dec 27;116(51):12444-59. doi: 10.1021/jp308804d. Epub 2012 Nov 14.

PMID:
23110379

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