J. Kendrick

发表

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

S. C. Rogers, A. Turner, W. Thiel, 2003 .

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

Ian J. Bush, Paul Sherwood, Remco W. A. Havenith, 2005 .

Crystal structure prediction and isostructurality of three small molecules.

F. Leusen, J. Kendrick, Aldi Asmadi, 2010, Chemistry.

Calculation and display of electrostatic potentials.

J. Kendrick, M. Fox, 1991, Journal of molecular graphics.

An experimental and theoretical study of the Auger spectrum of nitrous oxide

J. Kendrick, I. H. Hillier, M. Barber, 1976 .

Defective non-planar surfaces of MgO

J. Kendrick, E. Colbourn, W. Mackrodt, 1983 .

Configuration interaction calculations of the satellite peaks associated with Cls ionization of carbon monoxide

M. Guest, J. Kendrick, I. H. Hillier, 1977 .

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

J. Kendrick, J. Anwar, J. Chatchawalsaisin, 2007, Angewandte Chemie.

Potential interactions between boron ions and rare gases

M. Guest, J. Kendrick, I. H. Hillier, 1978 .

Spherical Crystallization of Carbamazepine/Saccharin Co-Crystals: Selective Agglomeration and Purification through Surface Interactions

B. Whiteside, J. Kendrick, A. Paradkar, 2013 .

Report on the sixth blind test of organic crystal structure prediction methods

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

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

F. Leusen, J. Kendrick, Matthew D. Gourlay, 2007 .

A configuration interaction calculation of the potential energy surface of Li3

J. Kendrick, I. H. Hillier, 1977 .

Vibrational spectroscopic study of fluticasone propionate.

H. Edwards, I. Scowen, J. Kendrick, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Determining the THz and Infrared Spectral Properties of Single Crystals and Thin Crystalline Films from First Principles.

A. Burnett, J. Kendrick, 2022, 2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz).

Vibrational spectroscopic study of budesonide

H. Edwards, I. Scowen, J. Kendrick, 2007 .

Configuration interaction calculations of the satellite peaks observed in the core and valence photoelectron spectra of N2

J. Kendrick, I. H. Hillier, 1976 .

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

F. Leusen, J. Kendrick, Matthew D. Gourlay, 2008 .

Practical application of extended valence bond diatomic calculations to the method of diatomics‐in‐molecules for NeHe+2

J. Kendrick, P. Kuntz, 1979 .

Theoretical studies of protons in sodium hydroxide

J. Kendrick, C. Catlow, P. Saul, 1985 .

Interatomic potentials for ionic materials from first principles calculations

J. Kendrick, W. Mackrodt, 1983 .

Observation of vibrational asymmetry in the high resolution monochromatized XPS of hydrocarbon polymers

J. Kendrick, D. Briggs, G. Beamson, 1991 .

Ab initio cluster calculations for defects in the solid state

J. Kendrick, E. Colbourn, 1984 .

A theoretical study of the adsorption of simple molecules on MgO surfaces: CO, HCO, HOC, H2CO, HCOH, CH2OH and CH3O

M. Guest, J. Kendrick, I. H. Hillier, 1984 .

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

J. Kendrick, J. Anwar, Sigrid C. Tuble, 2007, Journal of the American Chemical Society.

Electronic structures of transition-metal four-co-ordinated complexes. Part 3. Theoretical ab initio and ultraviolet photoelectron spectroscopy study of nickel(II), palladium(II), and platinum(II) bis(O,O′-diethyl dithiophosphate) square-planar complexes

I. Fragalà, M. Guest, J. Kendrick, 1990 .

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

Sarah L Price, Panagiotis G Karamertzanis, P. Karamertzanis, 2008, The Journal of chemical physics.

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

Claire S. Adjiman, Julio C. Facelli, Constantinos C. Pantelides, 2011, Acta crystallographica. Section B, Structural science.

The electronic structure of VO2+, CrO3+, and MoO3+ complexes

J. Kendrick, I. H. Hillier, C. Garner, 1975, Nature.

Single-crystal electronic spectrum of tetraphenylarsonium oxotetrachlorochromate(V), [C6H5)4As][CrOC14], and an ab initio calculation of the bonding and excited states of oxotetrachlorochromate(V)

J. Kendrick, I. H. Hillier, P. Lambert, 1976 .

Symmetry Breaking: Polymorphic Form Selection by Enantiomers of the Melatonin Agonist and Its Missing Polymorph

G. Stephenson, F. Leusen, J. Kendrick, 2012 .

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

F. Leusen, J. Kendrick, H. C. S. Chan, 2011, Physical chemistry chemical physics : PCCP.

Vibrational spectroscopic study of salbutamol hemisulphate.

H. Edwards, I. Scowen, J. Kendrick, 2009, Drug testing and analysis.

Empirical van der Waals corrections to solid‐state density functional theory: Iodine and phosphorous containing molecular crystals

John Kendrick, Frank J. J. Leusen, Marcus A. Neumann, 2012, J. Comput. Chem..

Application of molecular modelling to determine the surface energy of mannitol.

J. Kendrick, I. Grimsey, L. Mackin, 2007, International journal of pharmaceutics.

A theoretical interpretation of the satellite peaks associated with core electron ionization of N2O

J. Kendrick, I. H. Hillier, T. Darko, 1976 .

Configuration interaction calculations of the satellite peaks in the X-ray photoelectron (ESCA) spectra of H2O, N2, CO, C3O2 and Ni(CO)4

J. Kendrick, I. H. Hillier, 1975 .

Novel Aspects of the Conduction Mechanisms of Electrolytes Containing Tetrahedral Moieties

M. Islam, J. Kendrick, E. Kendrick, 2011 .

Calculation and measurement of terahertz active normal modes in crystalline PETN.

John E Cunningham, A. Davies, E. Linfield, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one

David S. Hughes, R. Montis, F. Leusen, 2014, Chemistry Central Journal.

A general approach to the optimization of the conformation of ring molecules with an application to valinomycin.

R Lavery, R. Lavery, J. Kendrick, 1986, Journal of biomolecular structure & dynamics.

Broadband terahertz time-domain and Raman spectroscopy of explosives

A. D. Burnett, W. H. Fan, P. C. Upadhya, 2007, SPIE Defense + Commercial Sensing.

Theoretical study of reactive processes in the FH + 2 system by ab initio MCSCF-CI and diatomics-in-molecules calculations

J. Kendrick, I. H. Hillier, P. Kuntz, 1978 .

A theoretical study, including correlation, of the low-lying states of the ethynyl radical

M. Guest, J. Kendrick, I. H. Hillier, 1975 .

Ab initio calculations of the derivative of the static polarisability of N2 and CO

J. Kendrick, 1978 .

Co-crystallization with nicotinamide in two conformations lowers energy but expands volume.

F. Leusen, Lian Yu, J. Kendrick, 2014, Journal of pharmaceutical sciences.

A theoretical study of the 1s photoelectron spectrum of O2

J. Kendrick, I. H. Hillier, T. Darko, 1977 .

Configuration interaction calculations of the Auger spectrum of CH4, HF, H2O and CO

J. Kendrick, I. H. Hillier, 1976 .

A computational method of performing MC SCF calculations using bonded functions

J. Kendrick, I. H. Hillier, 1976 .

PDielec: The calculation of infrared and terahertz absorption for powdered crystals

Andrew D. Burnett, John Kendrick, A. Burnett, 2016, J. Comput. Chem..

Chapter 17 The Supporting Role of Molecular Modelling and Computational Chemistry in Polymer Analysis

J. Kendrick, 2008 .

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

Tejender S. Thakur, Bernd Schweizer, Elisabetta Venuti, 2009, Acta crystallographica. Section B, Structural science.

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

K. Knight, M. Islam, J. Kendrick, 2007, Nature materials.

Correlation effects and the 1s hole satellite spectrum of N2

M. Guest, J. Kendrick, I. H. Hillier, 1977 .

Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

F. Leusen, J. Kendrick, M. Neumann, 2009, The journal of physical chemistry. B.

"In-silico seeding": Isostructurality and pseudoisostructurality in a family of aspirin derivatives

R. Montis, F. Leusen, J. Kendrick, 2013 .

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

F. Leusen, J. Kendrick, H. C. S. Chan, 2013 .

Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic Behavior

G. Stephenson, F. Leusen, J. Kendrick, 2013 .

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

R. Montis, F. Leusen, J. Kendrick, 2012 .

Progress in crystal structure prediction.

F. Leusen, J. Kendrick, M. Neumann, 2011, Chemistry.

Molecule VI, a benchmark crystal-structure-prediction sulfonimide: are its polymorphs predictable?

F. Leusen, J. Kendrick, H. C. S. Chan, 2011, Angewandte Chemie.

Crystal structure prediction and isostructurality of three small organic halogen compounds.

F. Leusen, J. Kendrick, Aldi Asmadi, 2010, Physical chemistry chemical physics : PCCP.

Coformer Replacement as an Indicator for Thermodynamic Instability of Cocrystals: Competitive Transformation of Caffeine:Dicarboxylic Acid

F. Leusen, J. Kendrick, A. Paradkar, 2016 .

Combining Structural Rugosity and Crystal Packing Comparison: A Route to More Polymorphs?

R. Montis, J. Kendrick, M. Hursthouse, 2021, Crystal Growth & Design.

Single-crystal x-ray studies of aromatic oligomers: conformation and packing in isomeric pyromellitimide-ether-sulfones

J. Kendrick, A. Askari, H. Colquhoun, 1991 .

A major advance in crystal structure prediction.

F. Leusen, J. Kendrick, Marcus A Neumann, 2008, Angewandte Chemie.

Calculated energetics of torsional motion in six diphenyl molecules: benzophenone, diphenyl ether, diphenyl sulphide, diphenyl sulphone, diphenylmethane and biphenyl

J. Kendrick, 1990 .

Ab initio study of the symmetric reaction path of H 2 with a surface V center in magnesium oxide

M. Guest, J. Kendrick, I. H. Hillier, 1983 .

Effect of molecular size and particle shape on the terahertz absorption of a homologous series of tetraalkylammonium salts.

John E Cunningham, Christopher Russell, Jeppe Christensen, 2013, Analytical chemistry.

Calculation of terahertz active normal modes in organic crystals

A. Davies, E. Linfield, J. Cunningham, 2010, 35th International Conference on Infrared, Millimeter, and Terahertz Waves.

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

J. Kendrick, I. H. Hillier, 1976 .

Towards understanding of different solid forms of formoterol fumarate: Combined computational and experimental approach

J. Kendrick, A. F. Abdel Hakiem, Hassan Refat H. Ali, 2020 .

Molecular modelling of novel energetic materials

G. A. Leiper, J. Kendrick, C. Leach, 1998 .

Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate

Andrew D. Burnett, A. Burnett, J. Kendrick, 2019, Journal of Infrared, Millimeter, and Terahertz Waves.

Calculating the complex permittivity of powdered crystalline material at infrared and terahertz frequencies

A. Burnett, J. Kendrick, 2016, 2016 41st International Conference on Infrared, Millimeter, and Terahertz waves (IRMMW-THz).

The calculated defect structure of planar and non-planar surfaces of MgO and FeO

J. Kendrick, E. Colbourn, W. Mackrodt, 1983 .

An optimized force field for crystalline phases of resorcinol

J. Kendrick, J. Anwar, J. Chatchawalsaisin, 2008 .

Predicting spontaneous racemate resolution using recent developments in crystal structure prediction

F. Leusen, J. Kendrick, M. Neumann, 2009 .

Ab initio and molecular mechanics study of polyaryl ether ketone polymers

J. Kendrick, E. Robson, M. Weaver, 1995 .

Pseudopotential calculations of the geometry and ionization energies of palladium(II) acetylacetonate

M. Guest, J. Kendrick, N. Burton, 1989 .

Evaluation and optimization of a force field for crystalline forms of mannitol and sorbitol.

H. Frijlink, J. Kendrick, J. Anwar, 2010, Journal of Physical Chemistry B.

Vibrational spectroscopic study of terbutaline hemisulphate.

H. Edwards, I. Scowen, J. Kendrick, 2009, Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy.

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

H. Edwards, I. Scowen, J. Kendrick, 2010, Drug testing and analysis.

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

Tejender S. Thakur, Jeffrey S. Tan, H. Scheraga, 2009, Acta crystallographica. Section B, Structural science.