D. Moncrieff

发表

Secondary electron emission in the scanning electron microscope

P. R. Barker, D. Moncrieff, 1978 .

COMMENTS ON THE BASIS SETS USED IN RECENT STUDIES OF ELECTRON CORRELATION IN SMALL MOLECULES

D. Moncrieff, S. Wilson, J. Kobus, 2001 .

Distributed Gaussian basis sets: description of the Hartree-Fock ground state energies of N2, CO and BF using s- and p-type Gaussian functions

Stephen Wilson, D. Moncrieff, 1995 .

SYSTEMATIC CONSTRUCTION OF BASIS SUBSETS OF HIGHER ANGULAR MOMENTUM FUNCTIONS IN ELECTRON CORRELATION ENERGY CALCULATIONS

D. Moncrieff, S. Wilson, 1999 .

A comparison of finite basis set and finite difference Hartree-Fock calculations for the open- shell (X2Σ+) molecules BeF, MgF, CaF and SrF

D. Moncrieff, S. Wilson, J. Kobus, 1999 .

Distributed Gaussian basis sets in correlation energy studies: the second order correlation energy f

D. Moncrieff, S. Wilson, 1998 .

On the accuracy of the algebraic approximation in molecular electronic structure calculations: V. Electron correlation in the ground state of the nitrogen molecule

Stephen Wilson, D. Moncrieff, S. Wilson, 1996 .

Vector Processing and Parallel Processing in Many—Body Perturbation Theory Calculations of Electron Correlation Effects in Atoms and Molecules

Stephen Wilson, D. Moncrieff, D. J. Baker, 1990 .

Energetics, electronic structures and geometries of didehydroazines

J. Cioslowski, D. Moncrieff, A. Szarecka, 2003 .

Energetics, electronic structures and geometries of naphthalene, quinoline and isoquinoline analogues of 1,2-didehydrobenzene

D. Moncrieff, A. Szarecka, Jerzy Cioslowsk, 2003 .

Comparison of the electric moments obtained from finite basis set and finite-difference Hartree-Fock calculations for diatomic molecules

D. Moncrieff, J. Kobus, S. Wilson, 2000 .

Reactions of Sn(NMe2)2 with MPHCy: the effects of alkali metal phosphide coupling (Cy=cyclohexyl; M=Li, Na, K, Rb).

Gavin T. Lawson, M. Mcpartlin, A. Woods, 2007, Chemistry.

A benchmark electronic structure study of the Wellington elimination

J. Cioslowski, D. Moncrieff, 2005 .

Synthesis and structure of [{Sn(μ–PCy)}3(Na·PMDETA)2], containing an electron-deficient [{Sn(μ–PCy)}3]2− dianion

J. Rawson, A. Hopkins, Gavin T. Lawson, 2003 .

Octahedral and Prismatic Isomers of Crf6 - Energies and Vibrational Frequencies

D. Moncrieff, C. Marsden, G. E. Quelch, 1994 .

A NOTE ON LARGE CORRELATION-CONSISTENT GAUSSIAN BASIS SETS

D. Moncrieff, S. Wilson, 1996 .

Comment on: ``Accurate universal Gaussian basis set for all atoms of the periodic table'' [J. Chem. Phys. 108, 5225 (1998)]

D. Moncrieff, S. Wilson, 1999 .

Ab initio study including electron correlation of the ground state (X 1Σ+) of SiS

F. B. Brown, Shouhang Li, D. Moncrieff, 1988 .

Endohedral motions inside capped single-walled carbon nanotubes

J. Cioslowski, K. Pernal, D. Moncrieff, 2003 .

On the accuracy of the algebraic approximation in molecular electronic structure calculations. IV. An application to a polyatomic molecule: the CO2 molecule in the Hartree-Fock approximation

D. Moncrieff, S. Wilson, 1995 .

Conformations and Thermodynamic Properties of Sulfur Homocycles. Part 1. The S5, S6, S7, and S8 Molecules.

J. Cioslowski, D. Moncrieff, A. Szarecka, 2001 .

Conformations and Thermodynamic Properties of Sulfur Homocycles. 1. The S5, S6, S7, and S8 Molecules

J. Cioslowski, D. Moncrieff, and Agnieszka Szarecka, 2001 .

thermodynamic/kinetic control in the isomerization of the [[tBuNP(mu-NtBu)]2]2- ion.

Emma L. Doyle, M. Mcpartlin, A. Woods, 2004, Chemistry.

A solid state and theoretical study of the solvent effects controlling the mono- and di-lithiation of aromatic primary amines

D. J. Linton, D. Stalke, D. Wright, 2002 .

A comparison of finite basis set and finite difference Hartree-Fock calculations for the InF and TlF molecules

D. Moncrieff, S. Wilson, J. Kobus, 1998 .

“Paddle-Wheel” Tris(cyclopentadienyl)tin(II) and -lead(II) Complexes: Syntheses, Structures, and Model MO Calculations

C. A. Russell, D. Stalke, D. Wright, 1997 .

The observation of a Pb–Li bond; synthesis, structure and model molecular orbital (MO) calculations on the monomeric Ph3Pb–Li·(pmdeta) complex [pmdeta =(Me2NCH2CH2)2NMe]

D. Stalke, D. Wright, D. Armstrong, 1992 .

Thermal Rearrangement of Ethynylarenes to Cyclopentafused Polycyclic Aromatic Hydrocarbons: An Electronic Structure Study

J. Cioslowski, Michael Schimeczek, D. Moncrieff, 1999 .

The next homologue of the bis(cyclopentadienyl)thallate anion; synthesis and X-ray structure determination of [(η5-C5H5)Tl(µ-C5H5)Tl(µ5-C5H5)]–[Li(12-crown-4)2]+·thf

C. A. Russell, D. Wright, D. Armstrong, 1995 .

The Bis(cyclopentadienyl)thallate(I) Anion Isoelectronic with Stannocene

C. A. Russell, D. Stalke, D. Wright, 1993 .

Weakly bonded Lewis base adducts of plumbocene and stannocene: A synthetic and calculational study

C. A. Russell, D. Wright, D. Armstrong, 1998 .

Regularities in Energies and Geometries of Biaryls: An ab Initio Electronic Structure Study

J. Cioslowski, Guanghua Liu, D. Moncrieff, 1996 .

Electrophilic ring-opening of [(RP)nAs]− anions; a simple route to functionalised neutral phosphines of the type [(ButP)(ButRP)2]

A. Hopkins, A. Woods, D. Wright, 2000 .

Suggestion of a "twist" mechanism in the oligomerisation of a dimeric phospha(III)zane: insights into the selection of adamantoid and macrocyclic alternatives.

D. J. Linton, Emma L. Doyle, Gavin T. Lawson, 2002, Chemistry.

Thermochemistry of Homolytic C−C, C−H, and C−Cl Bond Dissociations in Polychloroethanes: Benchmark Electronic Structure Calculations

J. Cioslowski, Guanghua Liu, D. Moncrieff, 1997 .

A universal basis set for high-precision molecular electronic structure studies: correlation effects in the ground states of , CO, BF and

D. Moncrieff, S. Wilson, 1998 .

On the accuracy of the algebraic approximation in molecular electronic structure calculations: VI. Matrix Hartree - Fock and many-body perturbation theory calculations for the ground state of the water molecule

D. Moncrieff, S. Wilson, 1996 .

A comparison of finite basis set and finite difference methods for the ground state of the CS molecule

D. Moncrieff, S. Wilson, J. Kobus, 1994 .

The structure and stability of the O2+2 dication: a dramatic failure of Møller—Plesset perturbation theory

L. Radom, J. Pople, P. Gill, 1991 .

Computational linear dependence in molecular electronic structure calculations using universal basis sets

Stephen Wilson, D. Moncrieff, 2005 .

Charge neutralisation of insulating surfaces in the SEM by gas ionisation

L. B. Harris, V. Robinson, D. Moncrieff, 1978 .

On the Accuracy of the Algebraic Approximation in Molecular Electronic Structure Studies: VII. Matrix Valence Bond Calculations for the Hydrogen Molecule Ground State

D. Moncrieff, S. Wilson, 1997 .

Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations

Stephen Wilson, D. Moncrieff, 1994 .

Can the ground state energy of H+ 2 be obtained to sub-microhartree accuracy with a basis set of s-type Gaussian functions?

Stephen Wilson, D. Moncrieff, 1993 .

Satellite structure in the 1s photoelectron spectra of CH4, NH3 and H2O, calculated by ab initio methods

M. Guest, I. H. Hillier, D. Moncrieff, 1983 .

ENERGETICS AND SITE SPECIFICITY OF THE HOMOLYTIC C-H BOND CLEAVAGE IN BENZENOID HYDROCARBONS : AN AB INITIO ELECTRONIC STRUCTURE STUDY

David Moncrieff, Jerzy Cioslowski, J. Cioslowski, 1996 .

On 'Infinite Basis Set Limits' in Molecular Electronic Structure Calculations

Stephen Wilson, David Moncrieff, Stephen Wilson, 2001, Comput. Chem..

Distributed Gaussian Basis Sets: Some Recent Results and Prospects

David Moncrieff, S. Wilson, D. Moncrieff, 1997 .

The concerted trimerization of ethyne to benzene revisited

J. Cioslowski, Guanghua Liu, D. Moncrieff, 2000 .

Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree–Fock calculations for diatomic molecules: III. The ground states of N2, CO and BF

Stephen Wilson, David Moncrieff, D. Moncrieff, 2001 .

On the accuracy of the algebraic approximation in molecular electronic structure calculations: VIII. Matrix Hartree-Fock and many-body perturbation theory applied to a negative molecular ion

D. Moncrieff, S. Wilson, 1999 .

Diagrammatic many-body perturbation expansion for atoms and molecules: VII experiments in vector and parallel processing for fourth-order energy terms involving triply excited intermediate states

Stephen Wilson, David Moncrieff, V. R. Saunders, 1991 .

Diagrammatic many-body perturbation expansion for atoms and molecules: VI: Experiments in vector processing and parallel processing for second-order energy calculations

Stephen Wilson, D. Moncrieff, D. J. Baker, 1989 .

Standard Enthalpies of Formation of Fullerenes and Their Dependence on Structural Motifs

David Moncrieff, Jerzy Cioslowski, J. Cioslowski, 2000 .

A universal basis set for high precision electronic structure studies

D. Moncrieff, S. Wilson, J. Kobus, 1995 .

Visualization of deficiencies in approximate molecular wave functions: the local orbital energy function for the matrix Hartree—Fock model

D. Moncrieff, S. Wilson, J. Kobus, 2001 .

Systematic Truncation of a Distributed Universal Even-Tempered Basis Set of Gaussian Functions: an Application to the Ground State of the BF Molecule

D. Moncrieff, S. Wilson, 2000 .

Visualization of deficiencies in approximate molecular wave functions: the orbital amplitude difference function for the matrix Hartree-Fock description of the ground state of the boron fluoride molecule

D. Moncrieff, S. Wilson, J. Kobus, 1997 .

A comparison of finite difference and finite basis set Hartree-Fock calculations for the ground state potential energy curve of CO

D. Moncrieff, S. Wilson, J. Kobus, 1994 .

A universal basis set for high-precision molecular electronic structure studies

D. Moncrieff, S. Wilson, 1994 .

Aspects of the reaction mechanism of ethane combustion. 2. Nature of the intramolecular hydrogen transfer

David Moncrieff, Henry F. Schaefer, Yaoming Xie, 1994 .

Electron scattering by gas in the scanning electron microscope

P. R. Barker, V. Robinson, D. Moncrieff, 1979 .

Electronic Structure Studies of 1,2-Didehydrogenation of Arenes and Rearrangement of Arynes to Annelated Cyclopentadienylidenecarbenes

J. Cioslowski, D. Moncrieff, and Pawel Piskorz, 1998 .

Diagrammatic many-body perturbation expansion for atoms and molecules: X. Automatic generation and analysis of fifth-order Hugenholtz energy diagrams☆

Stephen Wilson, D. Moncrieff, J. Lyons, 1994 .

Diagrammatic many-body perturbation expansion for atoms and molecules

Stephen Wilson, David Moncrieff, V. R. Saunders, 1992 .

Diagrammatic many-body perturbation expansion for atoms and molecules VIII. ccMBPT-4t

Stephen Wilson, David Moncrieff, V. R. Saunders, 1992 .

Electronic structures and energetics of [5,5] and [9,0] single-walled carbon nanotubes.

J. Cioslowski, D. Moncrieff, Niny Z. Rao, 2002, Journal of the American Chemical Society.

Configuration interaction calculations of the valence ionization energies of the water dimer

I. H. Hillier, V. Saunders, D. Moncrieff, 1982 .

Correlation effects and the bonding and Cr–C bond strength in Cr(CO)6

I. H. Hillier, V. Saunders, D. Moncrieff, 1983 .

Correlation effects in the ground and ionic states of bis(.pi.-allyl)nickel

I. H. Hillier, V. Saunders, W. Niessen, 1985 .

The photoelectron spectrum of bis(π-allyl)nickel. A comparison between semi-empirical and ab initio green's function methods — a reply

I. H. Hillier, V. Saunders, W. Niessen, 1986 .

Correlation Effects in the Ground and Ionic States of Bis(π‐allyl)nickel

I. H. Hillier, V. Saunders, W. Niessen, 1986 .

Heterogeneous Computing Machines and Amdahl's Law

Richard E. Overill, Stephen Wilson, David Moncrieff, 1996, Parallel Comput..

Formation of double cubanes [Sn(7)(NR)(8)] in the reactions of pyridyl and pyrimidinyl amines with Sn(NMe(2))(2): a synthetic and theoretical study.

A. Hopkins, M. Mcpartlin, A. Woods, 2002, Inorganic Chemistry.

Conformations and thermodynamic properties of sulphur homocycles. II. The fluxional S+ 8 radical cation

J. Cioslowski, D. Moncrieff, A. Szarecka, 2002 .

Endohedral chemical shifts in higher fullerenes with 72–86 carbon atoms

J. Cioslowski, W. Thiel, A. Hirsch, 2001 .

On the accuracy of the algebraic approximation in molecular electronic structure calculations. III. Comparison of matrix Hartree-Fock and numerical Hartree-Fock calculations for the ground state of the nitrogen molecule

D. Moncrieff, S. Wilson, 1993 .

Energetics of the Homolytic C-H and C-Cl Bond Cleavages in Polychlorobenzenes: The Role of Electronic and Steric Effects

David Moncrieff, Jerzy Cioslowski, J. Cioslowski, 1997 .