John Kendrick's Publications List

Experimental and theoretical investigations of the polymorphism of 5-chloroacetoxybenzoic acid (5-chloroaspirin)

2012-04-12T13:37:45Z

From an initial crystallographic study of a large family of ring-substituted 2-acetoxybenzoic acids, only one member - the 5-chloro derivative - showed polymorphism, with two forms (a and b) identiﬁed, the former having a marginally higher melting point. The two structures show a close 1-D similarity through a row of carboxylic dimers connected via Cl / O halogen bonds, which assemble to give an...

Riccardo Montis, Michael B. Hursthouse, H. C. Stephen Chan, John Kendrick, Frank J. J. Leusen (2012) CrystEngComm 14: 1672-1680

Molecule VI, a Benchmark Crystal-Structure-Prediction Sulfonimide: Are Its Polymorphs Predictable?

2011-04-15T14:16:05Z

The tale of Molecule VI: Past failures to predict the polymorphs of a sulfonimide using molecular mechanics have led to speculation that crystal-structure prediction may be of limited use owing to the kinetic nature of crystallization. An approach based on quantum mechanics now successfully predicts the three known polymorphs of this compound (molecule VI, see structure). Accurate lattice ener...

HCS Chan, J Kendrick, FJJ Leusen (2011) Angewandte Chemie International Edition 50: 13 2979-2981

Progress in Crystal Structure Prediction

2011-09-12T09:18:57Z

The results of the application of a density functional theory method incorporating dispersive corrections in the 2010 crystal structure prediction blind test are reported. The method correctly predicted four out of the six experimental structures. Three of the four correct predictions were found to have the lowest lattice energy of any crystal structure for that molecule. The experimental crystal ...

John Kendrick, Frank J. J. Leusen, Marcus A. Neumann, Jacco van de Streek (2011) Chemistry a European Journal 17: 10736 – 10744

Towards crystal structure prediction of complex organic compounds – a report on the ﬁfth blind test

2012-04-12T13:43:13Z

Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures ...

David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova, Ekaterina Bartashevich, Stephan X. M. Boerrigter, Doris E. Braun, Aurora J. Cruz-Cabeza, Graeme M. Day, Raffaele G. Della Valle, Gautam R. Desiraju, Bouke P. van Eijck, Julio C. Facelli, Marta B. Ferraro, Damian Grillo, Matthew Habgood, Detlef W. Hofmann, Fridolin Hofmann, K. V. Jovan Jose, Panagiotis G. Karamertzanis, Andrei V. Kazantsev, John Kendrick, Liudmila N. Kuleshova, Frank J. J. Leusen, Andrey V. Maleev, Alston J. Misquitta, Sharmarke Mohamed, Richard J. Needs, Marcus A. Neumann, Denis Nikylov, Anita M. Orendt, Rumpa Pal, Constantinos C. Pantelides, Chris J. Pickard, Louise S. Price, Sarah L. Price, Harold A. Scheraga, Jacco van de Streek, Tejender S. Thakur, Siddharth Tiwari, Elisabetta Venuti, Ilia K. Zhitkov (2011) Acta Cryst. B67: 535-551

Predictability of the polymorphs of small organic compounds: Crystal structure predictions of four benchmark blind test molecules

2012-04-30T12:26:11Z

Predicting the crystal structure of an organic molecule from first principles has been a major challenge in physical chemistry. Recently, the application of Density Functional Theory including a dispersive energy correction (the DFT(d) method) has been shown to be a reliable method for predicting experimental structures based purely on their ranking according to lattice energy. Further validation ...

HCS Chan, J Kendrick, FJJ Leusen (2011) Phys. Chem. Chem. Phys 13: 20361-20370

Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN

2010-03-25T12:28:22Z

The terahertz frequency spectrum of pentaerythritol tetranitrate (PETN) is calculated using Discover[1] with the COMPASS[2] force field, CASTEP[3] and PWscf.[4] The calculations are compared to each other and to terahertz spectra (0.3-3 THz) of crystalline PETN recorded at 4 K. A number of analysis methods are used to characterise the calculated normal modes.

Andrew D. Burnett, John Kendrick, John E. Cunningham, Michael D. Hargreaves, Tasmin Munshi, Howell G. M. Edwards, Edmund H. Linfield, A. Giles Davies (2010) ChemPhysChem 11: 2 368-378

Evaluation and Optimization of a Force Field for Crystalline Forms of Mannitol and Sorbitol

2010-07-14T10:57:34Z

Two force fields, the GROMOS53A5/53A6 (united atom) and the AMBER95 (all atom) parameter sets, coupled with partial atomic charges derived from quantum mechanical calculations were evaluated for their ability to reproduce the known crystalline forms of the polyols mannitol and sorbitol. The force fields were evaluated using molecular dynamics simulations at 10 K (which is akin to potential ener...

H de Waard, A Amani, J Kendrick, W L J Hinrichs, H W Frijlink, J Anwar (2010) J. Phys. Chem. B 114: 429-436

Novel Aspects of the Conduction Mechanisms of Electrolytes Containing Tetrahedral Moieties

2011-08-17T20:14:45Z

Traditionally materials with the fluorite and perovskite structures have dominated the research in the area of oxide ion/proton conducting solid electrolytes. In such cases, the key defects are oxide ion vacancies, and conduction proceeds via a simple vacancy hopping mechanism. In recent years, there has been growing interest in alternative structure types, many of which contain tetrahedral moieti...

E Kendrick, J Kendrick, A Orera, P. Panchmatia, M S Islam, P R Slater (2010) Fuel Cells 11: 1 38-43

Crystal Structure Prediction and Isostructurality of Three Small Molecule

2010-11-26T13:05:02Z

A crystal structure prediction (CSP) study of three small, rigid and structurally related organic compounds (differing only in the position and number of methyl groups) is presented. A tailor-made force field (TMFF; a non-transferable force field specific for each molecule) was constructed with the aid of a dispersion-corrected density functional theory method (the hybrid method). Parameters for a...

Aldi Asmadi, John Kendrick, Frank J.J Leusen (2010) Chemistry a European Journal 16: 42 12701-12709

An experimental and computational study on the epimeric contribution to the infrared spectrum of budesonide

2010-12-20T15:04:40Z

Budesonide is a mixture of 22R and 22S epimers. The epimeric content of budesonide was reported in both British and European pharmacopoeias to be within the range of 60–49/40–51 for R and S epimers, respectively. In this work, contribution of the two epimers to the overall infrared spectrum of budesonide has been investigated by quantum chemical calculations.

HRH Ali, HGM Edwards, J Kendrick, T Munshi, IJ Scowen (2010) Drug Testing and Analysis :

Vibrational spectroscopic study of terbutaline hemisulphate

2009-02-09T22:21:04Z

HRH Ali, HGM Edwards, J Kendrick, IJ Scowen (2009) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 72: 715-719

Vibrational spectroscopic study of fluticasone propionate.

2009-01-12T10:12:09Z

Fluticasone propionate is a synthetic glucocorticoid with potent anti-inflammatory activity that has been used effectively in the treatment of chronic asthma. The present work reports a vibrational spectroscopic study of fluticasone propionate and gives proposed molecular assignments on the basis of ab initio calculations using BLYP density functional theory with a 6-31G* basis set and vibrational...

HRH Ali, HGM Edwards, J Kendrick, IJ Scowen (2009) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 72: 244-277

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

2011-01-20T12:36:21Z

We report on the organization and outcome of the fourth blind test of crystal structure prediction, an international collaborative project organized to evaluate the present state in computational methods of predicting the crystal structures of small organic molecules. There were 14 research groups which took part, using a variety of methods to generate and rank the most likely crystal structures f...

Graeme M. Day, Timothy G. Cooper, Aurora J. Cruz-Cabeza, Katarzyna E. Hejczyk, Herman L. Ammon, Stephan X. M. Boerrigter, Jeffrey S.Tan, Raffaele G. Della Valle, Elisabetta Venuti, Jovan Jose, Shridhar R. Gadre, Gautam R. Desiraju, Tejender S. Thakur, Bouke P. van Eijck, Julio C. Facelli, Victor E. Bazterra, Marta B. Ferraro, Detlef W. M. Hofmann, Marcus A. Neumann, Frank J. J. Leusen, John Kendrick, Sarah L. Price, Alston J. Misquitta, Panagiotis G. Karamertzanis, Gareth W. A. Welch, Harold A. Scheraga, Yelena A. Arnautova, Martin U. Schmidt, Jacco van de Streek, Alexandra K. Wolf, Bernd Schweizer (2009) Acta Crystallographica B65: 107-125

Vibrational spectroscopic study of salbutamol hemisulphate

2009-01-09T10:01:33Z

Salbutamol hemisulphate is a relatively selective beta2-adrenergic agonist and is used as a bronchodilator. In this work, we present a detailed vibrational spectroscopic investigation of salbutamol hemisulphate using mid-infrared and near-infrared Fourier-transform (NIR-FT) Raman spectroscopies. These data are supported by quantum chemical calculations, which allow us to characterise the vibration...

HRH Ali, HGM Edwards, J Kendrick, IJ Scowen (2009) Drug Testing and Analysis 1: 1 51-56

Predicting spontaneous racemate resolution using recent developments in crystal structure prediction

2010-12-20T14:52:33Z

A hybrid molecular mechanics and quantum mechanics solid state DFT method is used to re-rank the stability of racemic and enantiopure crystal structures of four molecules; 4-hydroxymethyl-2-oxazolidinone, 5-hydroxymethyl-2-oxazolidinone, 2-(4-hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy and 2-(3-hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy. Previous work using a force field based method to p...

John Kendrick, Matthew D. Gourlay, Marcus A. Neumann, Frank J. J. Leusen (2009) CrystEngComm 11: 2391-2399

A Combined Modelling and Experimental Study of the Surface Energetics of a-Lactose Monohydrate

2010-07-08T11:24:27Z

The surface energy of a-lactose monohydrate measured by inverse gas chromatography (IGC) is reported along with a dynamic molecular modelling study of the interaction of the various molecular probes with different surfaces of a-lactose monohydrate. The IGC results show that a-lactose monohydrate is acidic in nature. Using quantitative calculations of the energy of adsorption, the acidic nature of ...

A. Saxena, J. Kendrick, I.M. Grimsey, R. Roberts, P. York (2009) Journal of Pharmaceutical Sciences 99: 741-752

Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals

2009-12-17T11:43:51Z

In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimen...

Aldi Asmadi, Marcus A. Neumann, John Kendrick, Pascale Girard, Marc-Antoine Perrin, Frank J. J. Leusen (2009) J. Phys. Chem. B 113: 16303-16313

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

2008-07-09T21:18:08Z

The predicted stability differences of the conformational polymorphs of oxalyl dihydrazide and ortho-acetamidobenzamide are unrealistically large when the modeling of intermolecular energies is solely based on the isolated-molecule charge density, neglecting charge density polarization. Ab initio calculated crystal electron densities showed qualitative differences depending on the spatial arrange...

Panagiotis G. Karamertzanis, Graeme M. Day, Gareth W.A. Welch, John Kendrick, Frank J. J. Leusen, Marcus A. Neumann, and Sarah L. Price (2008) The Journal of Chemical Physics 128: 244708

Predicting the Spontaneous Chiral Resolution by Crystallization of a Pair of Flexible Nitroxide Radicals

2008-09-20T17:03:03Z

The separation of racemates into pure enantiomers through crystallization is an important industrial process. This study provides further validation of a novel, predictive approach for spontaneous resolution in which crystal structure prediction simulations are used to explore the relative stabilities of racemic solids versus enantiopure solids. 2-(4-Hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy...

Matthew D. Gourlay, John Kendrick, and Frank J. J. Leusen (2008) Crystal Growth Design 8: 8 2899-2905

A Major Advance in Crystal Structure Prediction

2008-06-04T11:01:44Z

M.A. Neumann, F.J.J. Leusen and J. Kendrick (2008) Angewandte Chemie (International Edition) 47: 13 2427-2430

An optimized force field for crystalline phases of resorcinol

2008-09-19T08:31:53Z

The two known crystalline phases of resorcinol and their phase transitions are of considerable interest. The crystals exhibit pyro- and piezo-electricity and, remarkably, the higher temperature phase is the denser phase. Furthermore, crystals of the phase, by virtue of having a polar axis, have played a crucial role in investigating fundamental issues of crystal growth. We report an optimized fo...

Jittima Chatchawalsaisin, John Kendrick, Sigrid C. Tuble and Jamshed Anwar (2008) CrystEngComm 10: 437-445

The Supporting Role of Molecular Modelling and Computational Chemistry in Polymer Analysis

2009-01-09T09:35:43Z

J Kendrick (2008) Comprehensive Analytical Chemistry Volumer 53. Comprehensive Analytical Chemistry

Conformational analysis of ephedrine using molecular mechanical, semi-empirical and ab initio quantum mechanical methods

2007-11-02T14:17:52Z

A molecular mechanics conformational analysis was performed on the ionic form of ephedrine using the Dreiding, CVFF and CFF force fields. These calculations were then refined using semi-empirical and ab initio quantum mechanical methods. The results were compared to experimental X-ray data collected in the Cambridge Structural Database (CSD) and to NMR coupling constants. The findings showed that ...

M D Gourlay, J Kendrick, F J J Leusen (2007) Journal of Molecular Structure-Theochem 809: 1-3 11-20

Concerted molecular displacements in a thermally-induced solid-state transformation in crystals of DL-norleucine

2007-11-02T14:03:47Z

Martensitic transformations are of considerable technological importance, a particularly promising application being the possibility of using martensitic materials, possibly proteins, as tiny machines. For organic crystals, however, a molecular level understanding of such transformations is lacking. We have studied a martensitic-type transformation in crystals of the amino acid DL-norleucine using...

J Anwar, S C Tuble, J Kendrick (2007) Journal of the American Chemical Society 129: 9 2542-2547

Broadband terahertz time-domain and raman spectroscopy of explosives

2007-11-02T14:14:44Z

ISBN: 0819466719

A D Burnett, W Fan, P Upadhya, J Cunningham, H Edwards, J Kendrick, T Munshi, M Hargreaves, Davies A G (2007) Defense & Security Symposium, Terahertz for Military and Security Applications V :

Rationalization of racemate resolution : Predicting spontaneous resolution through crystal structure prediction

2007-11-02T14:06:25Z

Crystal structure prediction simulations are reported on 5-hydroxymethyl-2-oxazolidinone and 4-hydroxymethyl-2-oxazolidinone to establish the feasibility of predicting the spontaneous resolution of racemates of small organic molecules. It is assumed that spontaneous resolution occurs when the enantiomorph is more stable than the racemic solid. The starting point is a gas phase conformational searc...

M D Gourlay, J Kendrick, F J J Leusen (2007) Crystal Growth & Design 7: 1 56-63

Application of molecular modelling to determine the surface energy of mannitol

2008-02-15T12:48:17Z

In this paper, molecular modelling was used to investigate the nature of probe/surface interactions during the analysis of Dβ-mannitol using inverse gas chromatography (IGC). IGC was used to experimentally measure the dispersive components of surface free energy () and the specific components of free energy of adsorption () of Dβ-mannitol by calculating the retention time of non-polar (n-alkanes...

A Saxena, I Grimsey, J Kendrick and L. Mackin (2007) International Journal of Pharmaceutics 343: 173-180

Asymmetric crystal growth of alpha-resorcinol from the vapor phase : Surface reconstruction and conformational change are the culprits

2007-11-10T09:54:23Z

J Anwar, J Chatchawalsaisin, J Kendrick (2007) Angewandte Chemie-International Edition 119: 29 5633-5636

Vibrational spectroscopic study of budesonide

2007-11-02T14:22:11Z

The Raman spectrum of budesonide is reported for the first time, and molecular assignments are proposed on the basis of ab initio BLYP DFT calculations with a 6-31 G* basis set and vibrational wavenumbers predicted on a quasi-harmonic approximation. Comparison with previously published infrared data has explained several spectral features, and the relative band intensities in the C=O and C=C stret...

H R H Ali, H G M Edwards, J Kendrick, T Munshi, I J Scowen (2007) Journal of Raman Spectroscopy 38: 7 903-908

Cooperative mechanisms of fast-ion conduction in gallium-based oxides with tetrahedral moieties

2008-06-04T11:02:37Z

The need for greater energy efficiency has garnered increasing support for the use of fuel-cell technology, a prime example being the solid-oxide fuel cell1, 2. A crucial requirement for such devices is a good ionic (O2- or H+) conductor as the electrolyte3, 4. Traditionally, fluorite- and perovskite-type oxides have been targeted3, 4, 5, 6, although there is growing interest in alternative struct...

Emma Kendrick, John Kendrick, Kevin S Knight, M Saiful Islam, Peter R Slater (2007) Nature Materials 6: 11 871-875

The GAMESS-UK electronic structure package : algorithms, developments and applications

2007-11-10T10:29:01Z

A description of the ab initio quantum chemistry package GAMESS-UK is presented. The package offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in complex reaction mechanisms. The availability of a wide variety of correlation methods provides the necessary functionality to tackle a number of chemi...

M F Guest, I J Bush, H J J Van Dam, P Sherwood, J M H Thomas, J H Van Lenthe, R W A Havenith, J Kendrick (2005) Molecular Physics 103: 6-8 719-747

QUASI : A general purpose implementation of the QM/MM approach and its application to problems in catalysis

2007-11-10T09:46:05Z

We describe the work of the European project QUASI (Quantum Simulation in Industry, project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems. A number of QM/MM approaches were implemented within the computational chemistry scripting system, ChemShell, which provides the framework for deploying a variety of independent program packages. ...

P Sherwood, A H de Vries, M F Guest, G Schreckenbach, C R A Catlow, S A French, A A Sokol, S T Bromley, W Thiel, A J Turner, S Billeter, F Terstegen, S Thiel, J Kendrick, S C Rogers, J Casci, M Watson, F King, E Karlsen, M Sjovoll, A Fahmi, A Schafer, C Lennartz (2003) Journal of Molecular Structure-Theochem 632: 1-128

Informatics for industry - 2. Statistical bridges

2007-11-10T09:57:43Z

J Kendrick (1999) Chemistry in Britain 35: 9 34

Molecular modelling of novel energetic materials

2007-11-10T09:58:07Z

There is a need for novel energetic materials that are able to meet the challenging requirements that will be placed on the next generation of formulations. This will undoubtedly include the synthesis and development of new and existing formulation components; crystalline explosives, energetic binders, energetic plasticisers, bonding agents and other processing aids. Usually performance is the mai...

J Kendrick, E Robson, W Leeming, G A Leiper, A S Cumming, C Leach (1997) Waste Management 17: 2-3 187

Ab-Initio and Molecular Mechanics Study of Polyaryl Ether Ketone Polymers

2007-11-10T09:58:38Z

Ab initio calculations on fragments of polyether ketone polymers are used to determine both inter- and intra-molecular forces in these systems. The results indicate that, even for these conjugated systems, it is possible to choose relatively small fragments which are representative of the complete system. The information generated is used to calculate the crystal structure of several poly(aryl-eth...

J Kendrick, E Robson, M Weaver (1995) Journal of the Chemical Society-Faraday Transactions 91: 16 2609

Yet more applications for spreadsheets in chemical equilibria

2007-11-02T15:25:47Z

John Kendrick and Helen Winthorpe Kendrick (1994) School Science Review 75: 272 68-71

Abinitio and Molecular Mechanics Study of N-Phenyl Phthalimide and Its Crystal-Structure

2007-11-10T09:59:22Z

Ab initio molecular orbital calculations are reported on the energetics for torsional motion of N-phenyl phthalimide using 3-21G, 6-31G, and 6-31G** basis sets and incorporating electron correlation effects for selected geometries. With the largest basis set, a minimum energy is found for a torsion angle of 59.2-degrees. Atomic charges are assigned to the molecules on the basis of a least-squares ...

J Kendrick, E Robson, S McIntyre (1992) Journal of Computational Chemistry 13: 4 408

Addition

2007-11-10T09:59:45Z

J Kendrick (1992) Journal of Molecular Graphics 10: 3 192

Observation of Vibrational Asymmetry in the High-Resolution Monochromatized Xps of Hydrocarbon Polymers

2007-11-02T13:36:58Z

High resolution C1s spectra are reported for polyethylene, polypropylene, hexatriacontane (n-C36H74) and polystyrene. Asymmetry is observed on the high binding energy side of the lineshape for the first three of these compounds, and is attributed to the excitation of C-H stretching vibrations during core level photoionization. The effect only becomes apparent for experimental linewidths < 1.0 eV. ...

G Beamson, D T Clark, J Kendrick, D Briggs (1991) Journal of Electron Spectroscopy and Related Phenomena 57: 1 79-90

Single-Crystal X-Ray Studies of Aromatic Oligomers - Conformation and Packing in Isomeric Pyromellitimide Ether Sulfones

2007-11-02T14:08:21Z

The crystal and molecular structures of two isomeric, aromatic, pyromellitimide oligomers 1 and 2 have been determined by single-crystal X-ray diffraction. Crystal data for 1 (C46H28N2O10S2): triclinic, P1BAR; a = 8.038 (3), b = 10.947 (3), c = 11.308 (4) angstrom; alpha = 95.75 (3), beta = 105.79 (2), gamma = 92.89 (3)-degrees. Crystal data for 2 (C46H28N2O10S2): monoclinic, P2(1)/a; a = 11.844 (...

C A O'Mahoney, D J Williams, H M Colquhoun, R Mayo, S M Young, A Askari, J Kendrick, E Robson (1991) Macromolecules 24: 24 6527-6530

Calculation and Display of Electrostatic Potentials

2007-11-10T10:02:08Z

A general methodology is developed for incorporating accurate electrostatic information from ab initio molecular orbital calculations into molecular mechanics calculations. Examples are given of the method applied to simple aromatic organic molecules. A program has been developed for displaying the results of the ab initio calculations on a Silicon Graphics workstation. The technique developed her...

J Kendrick, M Fox (1991) Journal of Molecular Graphics 9: 3 182

Calculated Energetics of Torsional Motion in 6 Diphenyl Molecules - Benzophenone, Diphenyl Ether, Diphenyl Sulfide, Diphenyl Sulfone, Diphenylmethane and Biphenyl

2007-11-10T10:02:37Z

The calculation of the energetics of torsional motion in a number of aromatic, diphenyl molecules using the ab initio SCF method is described. The molecules chosen represent linkages, such as ether, ketone, sulphide, sulphone, methylene an biphenyl, which are found in many aromatic polymers. The results of the calculations should provide a useful 'benchmark' for attempts at using molecul...

J Kendrick (1990) Journal of the Chemical Society-Faraday Transactions 86: 24 3995

Pseudopotential Calculations of the Geometry and Ionization Energies of Palladium(Ii) Acetylacetonate

2007-11-10T10:03:45Z

N A Burton, I H Hillier, M F Guest, J Kendrick (1989) Chemical Physics Letters 155: 2 195

A Study into Migrating Computational Chemistry Programs onto an IBM-3090-Vf

2007-11-11T21:30:35Z

M Guest, J Kendrick, R Mathie, B Ralston (1989) Supercomputer 6: 5 12

Comment on the Possibility of the Co Chemisorption on Alkali- Metal Surface

2007-11-10T10:04:30Z

V Bonacickoutecky, P Fantucci, J Kendrick, H O Beckmann, J Koutecky (1986) Surface Science 177: 3 1015

A General-Approach to the Optimization of the Conformation of Ring Molecules with an Application to Valinomycin

2007-11-10T10:04:09Z

R Lavery, I Parker, J Kendrick (1986) Journal of Biomolecular Structure & Dynamics 4: 3 443

Theoretical-Studies of Protons in Sodium-Hydroxide

2007-11-10T10:04:49Z

P Saul, C R A Catlow, J Kendrick (1985) Philosophical Magazine B-Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties 51: 2 107

A Theoretical-Study of the Adsorption of Simple Molecules on MgO Surfaces - CO, HCO, HOC, H2CO, HCOH, CH2OH and CH3O

2007-11-10T10:05:50Z

S A Pope, I H Hillier, M F Guest, E A Colbourn, J Kendrick (1984) Surface Science 139: 2-3 299

The Calculated Defect Structure of Planar and Non-Planar Surfaces of Mgo and Feo

2007-11-10T10:07:12Z

J Kendrick, E A Colbourn, W C Mackrodt (1983) Radiation Effects and Defects in Solids 73: 1-4 259

Interatomic Potentials for Ionic Materials from 1st Principles Calculations

2007-11-10T10:06:57Z

J Kendrick, W C Mackrodt (1983) Solid State Ionics 8: 3 247

Abinitio Study of the Symmetric Reaction-Path of H-2 with a Surface V-Center in Magnesium-Oxide

2007-11-10T10:06:33Z

S A Pope, M F Guest, I H Hillier, E A Colbourn, W C Mackrodt, J Kendrick (1983) Physical Review B 28: 4 2191

Defective Non-Planar Surfaces of MgO

2007-11-11T21:28:14Z

E A Colbourn, J Kendrick, W C Mackrodt (1982) Surface Science 126: 1-3 550

Abinitio Cluster Calculations for Defects in the Solid-State

2007-11-10T10:08:23Z

E A Colbourn, J Kendrick (1982) Lecture Notes in Physics 166: 67

Mixed Lattice Disorder in Ionic Materials

2007-11-10T10:07:59Z

E A Colbourn, J Kendrick, W C Mackrodt (1982) Solid State Ionics 7: 2 141

Practical Application of Extended Valence Bond Diatomic Calculations to the Method of Diatomics-in-Molecules for NeHe2+

2007-11-11T21:29:05Z

J Kendrick, P J Kuntz (1979) Journal of Chemical Physics 70: 2 736

Surface-Hopping Trajectory Calculations of Collision-Induced Dissociation Processes with and without Charge-Transfer

2007-11-10T10:08:42Z

P J Kuntz, J Kendrick, W N Whitton (1979) Chemical Physics 38: 2 147

Abinitio Calculations of Derivative of Static Polarizability of N2 and CO

2007-11-10T10:12:57Z

J Kendrick (1978) Journal of Physics B-Atomic Molecular and Optical Physics 11: 20 L601

Theoretical-Study of Reactive Processes in FH2+ System by Abinitio MCSCF-CI and Diatomics-in-Molecules Calculations

2007-11-11T21:29:32Z

J Kendrick, P J Kuntz, I H Hillier (1978) Journal of Chemical Physics 68: 5 2373

Spin-Densities in Li3

2007-11-10T10:11:59Z

J. Kendrick (1978) Molecular Physics 35: 593

Potential Interactions between Boron Ions and Rare-Gases

2007-11-10T10:13:17Z

A Ding, J Karlau, J Weise, J Kendrick, P J Kuntz, I H Hillier, M F Guest (1978) Journal of Chemical Physics 68: 5 2206

Correlation Effects in Nitrogen 1s Photoelectron-Spectrum of Nitric-Oxide

2007-11-10T10:14:57Z

T Darko, I H Hillier, J Kendrick (1977) Chemical Physics Letters 45: 1 188

Theoretical-Study of 1s-Photoelectron Spectrum of O2

2007-11-10T10:14:36Z

T Darko, I H Hillier, J Kendrick (1977) Journal of Chemical Physics 67: 4 1792

Configuration Interaction Calculation of Potential-Energy Surface of Li3

2007-11-10T10:13:49Z

J Kendrick, I H Hillier (1977) Molecular Physics 33: 3 635

Correlation Effects and 1s Hole Satellite Spectrum of N2

2007-11-10T10:13:35Z

W R Rodwell, M F Guest, T Darko, I H Hillier, J Kendrick (1977) Chemical Physics 22: 3 467

Configuration Interaction Calculations of Satellite Peaks Associated with Cis Ionization of Carbon-Monoxide

2007-11-10T10:14:14Z

M F Guest, W R Rodwell, T Darko, I H Hillier, J Kendrick (1977) Journal of Chemical Physics 66: 12 5457

Computational Method of Performing MCSCF Calculations Using Bonded Functions

2007-11-10T10:15:14Z

J Kendrick, I H Hillier (1976) Chemical Physics Letters 41: 2 283

Experimental and Theoretical-Study of Auger Spectrum of Nitrous-Oxide

2007-11-10T10:18:26Z

J A Connor, I H Hillier, J Kendrick, M Barber, A Barrie (1976) Journal of Chemical Physics 64: 8 3325

Abinitio Calculation of Bonding, Excited-States, and G Value of Tetrachlorocobaltate(Ii), (CoCl4)2

2007-11-10T10:15:44Z

I H Hillier, J Kendrick, F E Mabbs, C D Garner (1976) Journal of the American Chemical Society 98: 2 395

Single-Crystal Electronic-Spectrum of Tetraphenylarsonium Oxotetrachlorochromate(V), [(C6H5)4As][CrOCl4], and an Ab- Initio Calculation of Bonding and Excited-States of Oxotetrachlorochromate(V)

2007-11-10T10:17:43Z

C D Garner, J Kendrick, P Lambert, F E Mabbs, I H Hillier (1976) Inorganic Chemistry 15: 6 1287

Theoretical Interpretation of Satellite Peaks Associated with Core Electron Ionization of N2O

2007-11-10T10:18:07Z

T Darko, I H Hillier, J Kendrick (1976) Molecular Physics 32: 1 33

Ab-Initio Calculations of Ground, Excited, and Ionic States of Titanium and Vanadium Tetrachlorides

2007-11-10T10:17:18Z

I H Hillier, J Kendrick (1976) Inorganic Chemistry 15: 3 520

Configuration Interaction Calculations of Satellite Peaks Observed in Core and Valence Photoelectron-Spectra of N2

2007-11-10T10:16:57Z

I H Hillier, J Kendrick (1976) Journal of Electron Spectroscopy and Related Phenomena 8: 3 239

Configuration Interaction Calculations of Auger Spectrum of CH4, HF, H20 and CO

2007-11-10T10:16:29Z

I H Hillier, J Kendrick (1976) Molecular Physics 31: 3 849

Configuration Interaction Calculations of Satellite Peaks in X- Ray Photoelectron (Esca) Spectra of H2O, N2, CO, C3O2 and Ni(CO)4

2007-11-10T10:21:46Z

I H Hillier, J Kendrick (1975) Journal of the Chemical Society-Faraday Transactions Ii 71: 1369

Theoretical Support for Identification of Microwave Line at 93.174 Ghz as Being Due to Molecular Ion N2H+

2007-11-10T10:22:33Z

I H Hillier, J Kendrick (1975) Journal of the Chemical Society-Chemical Communications : 526

Electronic-Structure of VO2+, CrO3+, and MoO3+ Complexes

2007-11-10T10:23:16Z

C D Garner, I H Hillier, J Kendrick, F E Mabbs (1975) Nature 258: 138

Multiplet Splitting and Intensity Ratio in N(1s) Photoemission Spectrum of NO

2007-11-10T10:21:20Z

I H Hillier, J Kendrick (1975) Journal of the Chemical Society-Faraday Transactions Ii 71: 1654

Calculation of Hyperfine Coupling-Constants of NF2 and PF2 by UHF and CI Methods

2007-11-10T10:18:42Z

J Kendrick, I H Hillier, M F Guest (1975) Chemical Physics Letters 33: 1 173

Theoretical-Study, Including Correlation, of Low-Lying States of Ethynyl Radical

2007-11-10T10:18:57Z

I H Hillier, J Kendrick, M F Guest (1975) Molecular Physics 30: 4 1133

Theoretical-Study, Including Correlation Effects, of Low-Energy Photoelectron-Spectrum of Ozone

2007-11-10T10:23:47Z

I H Hillier, J Kendrick (1975) Journal of the Chemical Society-Faraday Transactions Ii 71: 1906

Theoretical Interpretation of 1s Hole Satellite Peaks of Formaldehyde

2007-11-10T10:19:54Z

I H Hillier, J Kendrick (1975) Journal of Electron Spectroscopy and Related Phenomena 6: 4 325