Lista de obras - David P Tew - Dominio Público Uruguay

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

scientific article published on 01 July 2015

A Structurally Characterized Fluoroalkyne

artículo científico publicado en 2017

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

artículo científico publicado en 2014

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

artículo científico publicado en 2006

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

artículo científico publicado en 2015

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

artículo científico publicado en 2011

A reaction surface Hamiltonian study of malonaldehyde

artículo científico publicado en 2006

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

artículo científico publicado en 2013

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

artículo científico publicado en 2016

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

scientific article published on 01 May 2020

Ab initio instanton rate theory made efficient using Gaussian process regression

scientific article published on 01 December 2018

Accurate coupled cluster calculations of the reaction barrier heights of two CH3* + CH4 reactions

scientific article published on 01 October 2009

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

artículo científico publicado en 2015

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

artículo científico publicado en 2012

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

scientific article published on 25 March 2019

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

artículo científico publicado en 2019

Automated incremental scheme for explicitly correlated methods.

artículo científico publicado en 2010

Basis set extrapolation in pair natural orbital theories

scientific article published on 01 November 2020

Basis set limit CCSD(T) harmonic vibrational frequencies

artículo científico publicado en 2007

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

artículo científico publicado en 2006

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

artículo científico publicado en 2014

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

artículo científico publicado en 2011

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

artículo científico publicado en 2015

Communication: Quasi-robust local density fitting.

artículo científico publicado en 2018

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

artículo científico publicado en 2010

Controlling Electronic Product Branching at Conical Intersections in the UV Photolysis of para-Substituted Thiophenols

artículo científico publicado en 2012

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

artículo científico publicado en 2017

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

scientific article published on 01 March 2014

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

artículo científico publicado en 2012

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

artículo científico publicado en 2015

Efficient and accurate description of adsorption in zeolites

artículo científico publicado en 2019

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

artículo científico publicado en 2016

Electron correlation: the many-body problem at the heart of chemistry

artículo científico publicado en 2007

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

artículo científico publicado en 2019

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

artículo científico publicado en 2014

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

artículo científico publicado en 2010

Explicitly correlated coupled-cluster theory with Brueckner orbitals

artículo científico publicado en 2016

Explicitly correlated electrons in molecules

artículo científico publicado en 2011

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

artículo científico publicado en 2013

Explicitly correlated ring-coupled-cluster-doubles theory.

artículo científico publicado en 2015

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

scientific article published on 08 December 2015

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

artículo científico publicado en 2008

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.

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

Halogen Bonding in the Gas Phase: A Comparison of the Iodine Bond in B⋯ICl and B⋯ICF3 for Simple Lewis Bases B

artículo científico publicado en 2015

Highly Unsaturated Platinum and Palladium Carbenes PtC and PdC Isolated and Characterized in the Gas Phase

scientific article published on 15 February 2016

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

artículo científico publicado en 2016

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

scientific article published on 01 November 2008

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

artículo científico publicado en 2015

Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes

article

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

artículo científico publicado en 2015

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

artículo científico publicado en 2012

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

artículo científico publicado en 2011

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

artículo científico publicado en 2008

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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2011

New correlation factors for explicitly correlated electronic wave functions

scientific article published on 01 August 2005

Non-IPR C60 solids

artículo científico publicado en 2009

Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation

artículo científico publicado en 2018

Principal Domains in Local Correlation Theory

scientific article published on 14 November 2019

Quantum Yields for Photochemical Production of NO2 from Organic Nitrates at Tropospherically Relevant Wavelengths

artículo científico publicado en 2014

Relaxing constrained amplitudes: Improved F12 treatments of orbital optimisation and core-valence correlation energies

artículo científico publicado en 2018

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

artículo científico publicado en 2019

Second order coalescence conditions of molecular wave functions

artículo científico publicado en 2008

Simulating the vibrational quantum dynamics of molecules using photonics

scientific article published in Nature

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

artículo científico publicado en 2020

The Dalton quantum chemistry program system

artículo científico publicado en 2014

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

artículo científico publicado en 2017

The MP2-F12 method in the TURBOMOLE program package

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 2020

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

artículo científico publicado en 2010

Witnessing eigenstates for quantum simulation of Hamiltonian spectra.

artículo científico publicado en 2018

Zero-point energy and tunnelling: general discussion

artículo científico publicado en 2019

Lista de obras de David P Tew

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

A Structurally Characterized Fluoroalkyne

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

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

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

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

A reaction surface Hamiltonian study of malonaldehyde

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

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

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

Ab initio instanton rate theory made efficient using Gaussian process regression

Accurate coupled cluster calculations of the reaction barrier heights of two CH3* + CH4 reactions

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

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

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

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

Automated incremental scheme for explicitly correlated methods.

Basis set extrapolation in pair natural orbital theories

Basis set limit CCSD(T) harmonic vibrational frequencies

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

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

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

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

Communication: Quasi-robust local density fitting.

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

Controlling Electronic Product Branching at Conical Intersections in the UV Photolysis of para-Substituted Thiophenols

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

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

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

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

Efficient and accurate description of adsorption in zeolites

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

Electron correlation: the many-body problem at the heart of chemistry

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

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

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

Explicitly correlated coupled-cluster theory with Brueckner orbitals

Explicitly correlated electrons in molecules

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

Explicitly correlated ring-coupled-cluster-doubles theory.

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

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

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.

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

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

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

Halogen Bonding in the Gas Phase: A Comparison of the Iodine Bond in B⋯ICl and B⋯ICF3 for Simple Lewis Bases B

Highly Unsaturated Platinum and Palladium Carbenes PtC and PdC Isolated and Characterized in the Gas Phase

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

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

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

Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes

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

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

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

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

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

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

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

New correlation factors for explicitly correlated electronic wave functions

Non-IPR C60 solids

Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation

Principal Domains in Local Correlation Theory

Quantum Yields for Photochemical Production of NO2 from Organic Nitrates at Tropospherically Relevant Wavelengths

Relaxing constrained amplitudes: Improved F12 treatments of orbital optimisation and core-valence correlation energies

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

Second order coalescence conditions of molecular wave functions

Simulating the vibrational quantum dynamics of molecules using photonics

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

The Dalton quantum chemistry program system

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

The MP2-F12 method in the TURBOMOLE program package

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

The rotational spectrum of H<sub>2</sub>S⋯HI and an investigation by ab initio calculations of the origins of the observed doubling of rotational transitions in both H<sub>2</sub>S⋯HI and H<sub>2</sub>S⋯F<sub>2</sub>

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

Witnessing eigenstates for quantum simulation of Hamiltonian spectra.

Zero-point energy and tunnelling: general discussion