D. Tew

发表

A reaction surface Hamiltonian study of malonaldehyde.

N. Handy, D. Tew, S. Carter, 2006, The Journal of chemical physics.

The internal coordinate path Hamiltonian; application to methanol and malonaldehyde

N. Handy, D. Tew, S. Carter, 2003 .

Simulating the vibrational quantum dynamics of molecules using photonics

J. O'Brien, J. Carolan, E. Martin-Lopez, 2018, Nature.

DALTON2013 { Dalton Program Manual

Kristian O. Sylvester-Hvid, Jógvan Magnus Haugaard Olsen, J. Olsen, 2013 .

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

N. Handy, D. Tew, T. Yanai, 2004 .

Witnessing eigenstates for quantum simulation of Hamiltonian spectra

J. O'Brien, D. Bonneau, R. Santagati, 2016, Science Advances.

Understanding the reactivity bottleneck in the spin-forbidden reaction FeO+ + H2 → Fe+ + H2O

D. Tew, J. Harvey, 2013 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

Monohydrates of cuprous chloride and argentous chloride: H2O⋅⋅⋅CuCl and H2O⋅⋅⋅AgCl characterized by rotational spectroscopy and ab initio calculations.

D. Tew, J. Harvey, V. Mikhailov, 2011, The Journal of chemical physics.

Characterisation of H2S···CuCl and H2S···AgCl isolated in the gas phase: a rigidly pyramidal geometry at sulphur revealed by rotational spectroscopy and ab initio calculations.

D. Tew, N. Walker, A. Legon, 2011, The Journal of chemical physics.

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Thomas Müller, Marek Sierka, Arnim Hellweg, 2020, The Journal of chemical physics.

Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne

D. Tew, W. Klopper, C. Hättig, 2010 .

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12.

D. Tew, A. Köhn, C. Hättig, 2010, The Journal of chemical physics.

Explicitly correlated electrons in molecules.

Christof Hättig, Wim Klopper, Andreas Köhn, 2012, Chemical reviews.

Efficient and accurate description of adsorption in zeolites.

J. Klimeš, D. Tew, 2019, The Journal of chemical physics.

Principal Domains in Local Correlation Theory.

D. Tew, 2019, Journal of chemical theory and computation.

Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12).

D. Tew, A. Köhn, Andreas Köhn, 2010, The Journal of chemical physics.

Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods

D. Tew, W. Klopper, F. Bischoff, 2009 .

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

D. Tew, G. King, M. Ashfold, 2012, The journal of physical chemistry. A.

Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

D. Tew, W. Klopper, C. Hättig, 2010 .

Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set.

D. Tew, A. Köhn, 2010, The Journal of chemical physics.

Open-shell explicitly correlated F12 methods

D. Tew, W. Klopper, 2010 .

Automated incremental scheme for explicitly correlated methods.

D. Tew, W. Klopper, J. Friedrich, 2010, The Journal of chemical physics.

Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence.

D. Tew, A. Köhn, G. W. Richings, 2008, The Journal of chemical physics.

Explicitly correlated ring-coupled-cluster-doubles theory.

D. Tew, W. Klopper, Anna-Sophia Hehn, 2015, The Journal of chemical physics.

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

D. Tew, W. Klopper, C. Hättig, 2007, Physical chemistry chemical physics : PCCP.

Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.

D. Tew, C. Hättig, Benjamin Helmich, 2011, The Journal of chemical physics.

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

D. Tew, W. Mizukami, 2013, The Journal of chemical physics.

Basis set extrapolation in pair natural orbital theories.

D. Tew, Kesha Sorathia, 2020, The Journal of chemical physics.

Grid-based methods for chemistry simulations on a quantum computer

D. Tew, S. Benjamin, Tyson Jones, 2022, 2202.05864.

Criegee Intermediate Reactions with Carboxylic Acids: A Potential Source of Secondary Organic Aerosol in the Atmosphere

D. Tew, C. Percival, D. Shallcross, 2018, ACS Earth and Space Chemistry.

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

D. Tew, C. Percival, D. Shallcross, 2019, Physical chemistry chemical physics : PCCP.

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

D. Tew, R. Shannon, D. Glowacki, 2018, The journal of physical chemistry. A.

Heat of formation of the HOSO2 radical from accurate quantum chemical calculations.

D. Tew, M. Olzmann, W. Klopper, 2008, The Journal of chemical physics.

A Structurally Characterized Fluoroalkyne.

John M. Slattery, Jason M. Lynam, D. Tew, 2017, Angewandte Chemie.

Exact electronic states with shallow quantum circuits through global optimisation

D. Wales, D. Tew, Hugh G. A. Burton, 2022, 2207.00085.

Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO.

D. Tew, Martin Tschöpe, G. Rauhut, 2020, The Journal of chemical physics.

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

D. Tew, N. Walker, D. Zaleski, 2016, Angewandte Chemie.

Chemistry in Laser-Induced Plasmas: Formation of M–C≡C–Cl (M = Ag or Cu) and their Characterization by Rotational Spectroscopy

D. Tew, N. Walker, D. Zaleski, 2015, The journal of physical chemistry. A.

Witness Assisted Eigenspectra Solver on a Silicon Quantum Photonic Simulator

J. O'Brien, D. Bonneau, R. Santagati, 2018, 2018 Conference on Lasers and Electro-Optics Pacific Rim (CLEO-PR).

Comment on Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum]

D. Tew, W. Klopper, C. Hättig, 2008 .

Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons

D. Clary, D. Tew, B. Kerkeni, 2022, 2210.00955.

The Microwave Spectrum of the C2H2…AgI Complex Assigned and Analysed using PGOPHER

D. Tew, N. Walker, A. Legon, 2022, Journal of Molecular Spectroscopy.

Gas phase complexes of H 3

D. Tew, N. Walker, D. Zaleski, 2016 .

Hydrogen-Atom Tunneling in Metaphosphorous Acid.

D. Tew, G. Rauhut, Xiaoqing Zeng, 2020, Chemistry.

Grid-based methods for chemistry simulations on a quantum computer

D. Tew, S. Benjamin, Tyson Jones, 2022, 2202.05864.

Pair natural orbitals in explicitly correlated second-order moller-plesset theory

D. Tew, C. Hättig, 2013 .

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

D. Tew, C. Medcraft, N. Walker, 2017, The Journal of chemical physics.

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.

D. Tew, N. Walker, D. Zaleski, 2016, Physical chemistry chemical physics : PCCP.

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

D. Tew, N. Walker, D. Zaleski, 2015, The journal of physical chemistry. A.

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

D. Tew, N. Walker, D. Zaleski, 2015, The Journal of chemical physics.

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

D. Tew, V. Mikhailov, W. Mizukami, 2014, Inorganic chemistry.

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

D. Tew, W. Mizukami, N. Walker, 2014, The Journal of chemical physics.

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

D. Tew, W. Mizukami, N. Walker, 2012, The Journal of chemical physics.

H2S⋯Ag–I synthesized by a laser-ablation method and identified by its rotational spectrum

D. Tew, W. Mizukami, N. Walker, 2012 .

Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations.

D. Tew, W. Mizukami, N. Walker, 2012, The Journal of chemical physics.

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

D. Tew, C. Hättig, Nora K Graf, 2019, Physical chemistry chemical physics : PCCP.

Electron correlation: The many‐body problem at the heart of chemistry

Trygve Helgaker, Wim Klopper, David P. Tew, 2007, J. Comput. Chem..

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

Daniel P Zaleski, David P Tew, D. Tew, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Experimental Bayesian Quantum Phase Estimation on a Silicon Photonic Chip.

S. Paesani, A. A. Gentile, R. Santagati, 2017, Physical review letters.

Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory.

Mihály Kállay, J. Gauss, D. Tew, 2006, The Journal of chemical physics.

Non-IPR C60 solids.

M. Kappes, D. Tew, D. Löffler, 2009, The Journal of chemical physics.

The MP2‐F12 method in the TURBOMOLE program package

Christof Hättig, Rafal A. Bachorz, Florian A. Bischoff, 2011, J. Comput. Chem..

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

Daniel P Zaleski, David P Tew, D. Tew, 2016, Angewandte Chemie.

Quantitative quantum chemistry

Trygve Helgaker, Wim Klopper, T. Helgaker, 2008 .

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

David P Tew, D. Tew, B. Golding, 2017, Physical chemistry chemical physics : PCCP.

Grid-based methods for chemistry simulations on a quantum computer

D. Tew, S. Benjamin, Tyson Jones, 2022, Science advances.

A. Alavi, A. Cohen, D. Tew, 2019, The Journal of Chemical Physics.

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

George H. Booth, A. Alavi, D. Tew, 2013, The Journal of chemical physics.

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

Ali Alavi, George H. Booth, David P Tew, 2012, The Journal of chemical physics.

Quantum simulation of Hamiltonian spectra on a silicon chip

Jeremy L O'Brien, Nathan Wiebe, Damien Bonneau, 2016 .

Improving the accuracy of quantum computational chemistry using the transcorrelated method

D. Tew, Sam McArdle, 2020, 2006.11181.

New correlation factors for explicitly correlated electronic wave functions.

D. Tew, W. Klopper, 2005, The Journal of chemical physics.

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

D. Tew, D. Kats, 2018, Journal of chemical theory and computation.

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

David P Tew, Joachim Friedrich, Tony Anacker, 2016, Journal of chemical theory and computation.

Ab Initio Theory for Accurate Spectroscopic Constants and Molecular Properties

D. Tew, W. Klopper, C. Hättig, 2011 .

Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets

Christof Hättig, Wim Klopper, Christian Neiss, 2007 .

Principal domains in F12 explicitly correlated theory

D. Tew, 2021, New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

Joel M Bowman, David P Tew, B. Braams, 2008, The Journal of chemical physics.

Ground state solver on a silicon quantum photonic chip

C. M. Natarajan, J. O'Brien, D. Bonneau, 2016, 2016 Conference on Lasers and Electro-Optics (CLEO).

Grid-based methods for chemistry modelling on a quantum computer

D. Tew, S. Benjamin, Tyson Jones, 2022 .

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

Manoj K. Kesharwani, D. Tew, A. Köhn, 2018, The Journal of chemical physics.

Insights on hydrogen bond assisted solvent selection in certain acid–base heterogeneous catalysis through acceptor and donor numbers

J. Klimeš, D. Tew, E. Gaigneaux, 2021 .

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

D. Tew, C. Dewberry, R. B. Mackenzie, 2015, The Journal of chemical physics.

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.

D. Tew, N. Walker, D. Zaleski, 2015, The Journal of chemical physics.

The halogen bond between ethene and a simple perfluoroiodoalkane: C2H4⋯ICF3 identified by broadband rotational spectroscopy

D. Tew, W. Mizukami, N. Walker, 2012 .

Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory

D. Tew, B. Ruscic, W. Klopper, 2009 .

The rotational spectrum of H2S⋯HI and an investigation by ab initio calculations of the origins of the observed doubling of rotational transitions in both H2S⋯HI and H2S⋯F2.

D. Tew, A. Legon, A. P. Suckley, 2020, The Journal of chemical physics.

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

Ali Alavi, Daniel Kats, Giovanni Li Manni, 2019, Journal of chemical theory and computation.

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

Wataru Mizukami, David P Tew, D. Tew, 2016, The journal of physical chemistry. A.

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

D. Tew, C. Medcraft, N. Walker, 2016, The Journal of chemical physics.

Explicitly correlated coupled-cluster theory with Brueckner orbitals.

David P Tew, D. Tew, 2016, The Journal of chemical physics.

H3P···AgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations

D. Tew, N. Walker, A. Legon, 2016, Physical chemistry chemical physics : PCCP.

Distortions of ethyne when complexed with a cuprous or argentous halide: the rotational spectrum of C2H2···CuF

D. Tew, N. Walker, D. Zaleski, 2015, Physical chemistry chemical physics : PCCP.

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

Wataru Mizukami, David P Tew, Scott Habershon, 2014, The Journal of chemical physics.

A prototype transition-metal olefin complex C2H4···AgCl synthesised by laser ablation and characterised by rotational spectroscopy and ab initio methods.

D. Tew, V. Mikhailov, N. Walker, 2011, The Journal of chemical physics.

H3N⋯Ag–Cl: Synthesis in a supersonic jet and characterisation by rotational spectroscopy

D. Tew, V. Mikhailov, N. Walker, 2010 .

Explicitly Correlated Coupled-Cluster Theory

Christof Hättig, Wim Klopper, D. Tew, 2010 .

A diagonal orbital-invariant explicitly-correlated coupled-cluster method

D. Tew, W. Klopper, C. Hättig, 2008 .

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

A. Alavi, Yann Garniron, E. Giner, 2018, Journal of chemical theory and computation.

Communication: Quasi-robust local density fitting.

D. Tew, 2018, The Journal of chemical physics.

Anharmonic frequencies and Berry pseudorotation motion in PF5

V. Aquilanti, N. Handy, D. Tew, 2003 .

Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression.

David P Tew, Scott Habershon, Jonathan P Alborzpour, 2016, The Journal of chemical physics.

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

D. Tew, D. J. Coughtrie, 2015, The Journal of chemical physics.

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

D. Tew, D. J. Coughtrie, 2014, The Journal of chemical physics.

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

Jeremy O Richardson, David P Tew, Danilo Calderini, 2018, Faraday discussions.

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

D. Tew, N. Walker, A. Legon, 2015, Topics in current chemistry.

A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2.

D. Tew, W. Klopper, 2006, The Journal of chemical physics.

Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states.

D. Tew, M. Bearpark, J. Segarra‐Martí, 2021, Physical chemistry chemical physics : PCCP.

Second order coalescence conditions of molecular wave functions.

D. Tew, 2008, The Journal of chemical physics.

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

D. Tew, Gunnar Schmitz, C. Hättig, 2014, Physical chemistry chemical physics : PCCP.

Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.

Christof Hättig, David P Tew, Benjamin Helmich, 2011, The Journal of chemical physics.

The geminal basis in explicitly correlated wave functions

T. Helgaker, D. Tew, W. Klopper, 2009 .

Low energy hydrogenation products of extended pi systems CnH2x: a density functional theory search strategy, benchmarked against CCSD(T), and applied to C60.

D. Tew, W. Klopper, Angela Bihlmeier, 2008, The Journal of chemical physics.

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

D. Tew, J. Harvey, Stéphanie Essafi, 2017, Angewandte Chemie.

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

D. Tew, D. Shallcross, A. Orr-Ewing, 2014, The journal of physical chemistry. A.

Basis set limit CCSD(T) harmonic vibrational frequencies.

J. Gauss, D. Tew, W. Klopper, 2007, The journal of physical chemistry. A.

TURBOMOLE: Today and Tomorrow

Vamsee K. Voora, M. Sierka, Dmitrij Rappoport, 2023, Journal of chemical theory and computation.

Computational study of the rovibrational spectrum of H2O-HF

T. Carrington, D. Tew, Xiao-Gang Wang, 2021, Journal of Molecular Spectroscopy.

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

Simon McIntosh-Smith, James Price, David R Glowacki, 2014, Faraday discussions.

The weak orthogonality functional in explicitly correlated pair theories.

D. Tew, F. Manby, W. Klopper, 2007, The Journal of chemical physics.

A Regularized Second-Order Correlation Method from Green’s Function Theory

D. Tew, Christopher J. N. Coveney, 2023, Journal of chemical theory and computation.

Department of Energy Hydrogen Program Plan

J. S. Vetrano, John Litynski, Mariya N. Koleva, 2020 .

Simulating the vibrational quantum dynamics of molecules using photonics

J. O'Brien, J. Carolan, E. Martin-Lopez, 2018, Nature.

Witnessing eigenstates for quantum simulation of Hamiltonian spectra

J. O'Brien, D. Bonneau, R. Santagati, 2016, Science Advances.

Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations.

D. Tew, W. Mizukami, N. Walker, 2012, The Journal of chemical physics.

A prototype transition-metal olefin complex C2H4···AgCl synthesised by laser ablation and characterised by rotational spectroscopy and ab initio methods.

D. Tew, V. Mikhailov, N. Walker, 2011, The Journal of chemical physics.

Exact electronic states with shallow quantum circuits from global optimisation

D. Wales, D. Tew, Hugh G. A. Burton, 2023, npj Quantum Information.

Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set.

D. Tew, Andreas Köhn, 2010, The Journal of chemical physics.

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

D. Tew, D. Shallcross, A. Orr-Ewing, 2014, The journal of physical chemistry. A.

Monohydrates of cuprous chloride and argentous chloride: H2O⋅⋅⋅CuCl and H2O⋅⋅⋅AgCl characterized by rotational spectroscopy and ab initio calculations.

D. Tew, J. Harvey, V. Mikhailov, 2011, The Journal of chemical physics.

Efficient and accurate description of adsorption in zeolites.

J. Klimeš, D. Tew, 2019, The Journal of chemical physics.