Sian T. Howard - Publications

Affiliations: 
2022- Chemistry University of Birmingham, Birmingham, England, United Kingdom 
Area:
Computational Chemistry
Website:
https://www.birmingham.ac.uk/staff/profiles/bia/howard-sian.aspx

95 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2012 Nguyen TH, Howard ST, Hanrahan JR, Groundwater PW, Platts JA, Hibbs DE. Experimental and theoretical charge density distribution in a host-guest system: synthetic terephthaloyl receptor complexed to adipic acid. The Journal of Physical Chemistry. A. 116: 5618-28. PMID 22548484 DOI: 10.1021/Jp210803M  0.617
2010 HOWARD ST, PLATTS JA, ALDER RW. ChemInform Abstract: Ab initio Studies of Proton Sponges. Part 2. 1,6-Diazabicyclo(4,4,4) tetradecane. Cheminform. 27: no-no. DOI: 10.1002/chin.199606283  0.4
2010 PLATTS JA, HOWARD ST, WOZNIAK K. ChemInform Abstract: Ab initio Studies of Proton Sponges: 1,8-Bis(dimethylamino)naphthalene. Cheminform. 26: no-no. DOI: 10.1002/chin.199506028  0.584
2009 Amoroso AJ, Edwards PG, Howard ST, Kariuki BM, Knight JC, Ooi L, Malik KMA, Stratford L, Al-Sudani ARH. The synthesis and coordination chemistry of a tris-8-aminoquinoline tripodal ligand Dalton Transactions. 8356-8362. PMID 19789788 DOI: 10.1039/b909122j  0.275
2006 Howard ST, Hibbs DE, Amoroso AJ, Platts JA. Quantum-Chemical Design of Cryptand-like Ditopic Salt Binders. Journal of Chemical Theory and Computation. 2: 354-63. PMID 26626524 DOI: 10.1021/ct050270d  0.504
2006 Waller MP, Howard ST, Platts JA, Piltz RO, Willock DJ, Hibbs DE. Novel properties from experimental charge densities: an application to the zwitterionic neurotransmitter taurine. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 7603-14. PMID 16927277 DOI: 10.1002/chem.200600392  0.566
2006 Howard ST, Hibbs DE, Amoroso AJ, Platts JA. Quantum-chemical design of cryptand-like ditopic salt binders Journal of Chemical Theory and Computation. 2: 354-363. DOI: 10.1021/ct050270d  0.451
2005 Hibbs DE, Howard ST, Huke JP, Waller MP. A new orbital-based model for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone. Physical Chemistry Chemical Physics : Pccp. 7: 1772-8. PMID 19787937 DOI: 10.1039/b416614k  0.356
2005 Nguyen TH, Hibbs DE, Howard ST. Conformations, energies, and intramolecular hydrogen bonds in dicarboxylic acids: Implications for the design of synthetic dicarboxylic acid receptors Journal of Computational Chemistry. 26: 1233-1241. PMID 15962275 DOI: 10.1002/Jcc.20259  0.454
2005 Hibbs DE, Overgaard J, Howard ST, Nguyen TH. Experimental charge density of a potential DHO synthetase inhibitor: Dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate Organic and Biomolecular Chemistry. 3: 441-447. PMID 15678181 DOI: 10.1039/b416118a  0.348
2004 Cyra?ski MK, Howard ST, Chodkiewicz ML. Bond energy, aromatic stabilization energy and strain in IPR fullerenes Chemical Communications. 10: 2458-2459. PMID 15514814 DOI: 10.1039/b408903k  0.29
2004 Howard ST, Abernethy CD. Intramolecular C-H...Ccarbene hydrogen bonds and competing interactions in monoprotonated tripodal carbenes. Journal of Computational Chemistry. 25: 649-59. PMID 14978708 DOI: 10.1002/jcc.20004  0.313
2004 Chodkiewicz ML, Howard ST, Wo?niak K. Toward a compact description of molecular electron densities International Journal of Quantum Chemistry. 98: 1-10. DOI: 10.1002/qua.20002  0.288
2004 Howard ST, Abernethy CD. Intramolecular C-H...Ccarbene Hydrogen Bonds and Competing Interactions in Monoprotonated Tripodal Carbenes Journal of Computational Chemistry. 25: 649-659. DOI: 10.1002/jcc.20004  0.313
2003 Pozharskii AF, Dyablo OV, Koroleva MG, Sennikova EV, Starikova ZA, Howard ST. Monohydrazine analogues of naphthalene and acenaphthene 'proton sponges' Mendeleev Communications. 13: 180-182. DOI: 10.1070/Mc2003V013N04Abeh001800  0.358
2003 Davies AS, George WO, Howard ST. Ab initio and DFT computer studies of complexes of quaternary nitrogen cations: Trimethylammonium, tetramethylammonium, trimethylethylammonium, choline and acetylcholine with hydroxide, fluoride and chloride anions Physical Chemistry Chemical Physics. 5: 4533-4540. DOI: 10.1039/B307534F  0.484
2003 Howard ST. An atoms-in-molecules model of bond energy distributions in polyatomic molecules Physical Chemistry Chemical Physics. 5: 3113-3119. DOI: 10.1039/b303476n  0.312
2003 Howard ST, Lamarche O. Description of covalent bond orders using the charge density topology Journal of Physical Organic Chemistry. 16: 133-141.  0.339
2002 Howard ST, Platts JA, Coogan MP. Relationships between basicity, structure, chemical shift and the charge distribution in resonance-stabilized iminoamines Journal of the Chemical Society, Perkin Transactions 2. 899-905. DOI: 10.1039/B200899H  0.438
2002 Elliott MC, Williams E, Howard ST. Synthesis and properties of a chiral bis-tetrahydroisoquinoline proton sponge Journal of the Chemical Society, Perkin Transactions 2. 201-203.  0.291
2002 Hambley TW, Hibbs DE, Turner P, Howard ST, Hursthouse MB. Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution Journal of the Chemical Society, Perkin Transactions 2. 235-239.  0.335
2001 Aldridge S, Fallis IA, Howard ST. Anion binding by multidentate Lewis acids: A DFT study Chemical Communications. 231-232.  0.262
2001 Howard ST, Cyranski MK, Stolarczyk LZ. On the calculation of bond energies from atomization energies Chemical Communications. 197-198.  0.331
2000 Ozeryanskii VA, Pozharskii AF, Milgizina GR, Howard ST. Synthesis and properties of 5,6-Bis(dimethylamino)acenaphthylene: the first proton sponge with easily-modified basicity The Journal of Organic Chemistry. 65: 7707-9. PMID 11076641  0.307
2000 Ozeryanskii VA, Pozharskii AF, Milgizina GR, Howard ST. Synthesis and properties of 5,6-bis(dimethylamino)acenaphthylene: The first proton sponge with easily-modified basicity Journal of Organic Chemistry. 65: 7707-7709. DOI: 10.1021/jo001171p  0.307
2000 Howard ST. Relationship between basicity, strain, and intramolecular hydrogen-bond energy in proton sponges Journal of the American Chemical Society. 122: 8238-8244. DOI: 10.1021/ja0010094  0.342
1999 Howard ST, Fallis IA. Structures and cationic complexes of 18[(2,6)pyridino-6-corand-6] ('sexipyridine') Journal of the Chemical Society. Perkin Transactions 2. 2501-2506. DOI: 10.1039/A905461H  0.431
1999 Howard ST, Fallis IA, Willock DJ. Polarizability anisotropies of cyano-substituted azulene, biphenyl, 2,2′ - bipyridyl and naphthalene Molecular Physics. 97: 913-918.  0.275
1998 Howard ST, Fallis IA. Ab Initio Studies of Proton Sponges (V): 1,4,7,10-Tetraaza-tricyclo[5,5,2,2(4,10)]hexa- decane, a Tricyclic Proton Sponge. The Journal of Organic Chemistry. 63: 7117-7119. PMID 11672345  0.356
1998 Howard ST, Platts JA. Ab Initio Studies of Proton Sponges. 4. Calculating the Strain Energy The Journal of Organic Chemistry. 63: 3568-3571. DOI: 10.1021/jo972188j  0.544
1998 Howard ST, Krygowski TM, Ciesielski A, Wisiorowski M. Angular group-induced bond alternation II. The magnitude and the nature of the effect and its application to polynuclear benzenoid systems Tetrahedron. 54: 3533-3548. DOI: 10.1016/S0040-4020(98)00087-8  0.438
1998 Howard ST, Krygowski TM, Ciesielski A, Wisiorowski M. Angular group-induced bond alternation II. The magnitude and the nature of the effect and its application to polynuclear benzenoid systems Tetrahedron. 54: 3533-3548. DOI: 10.1016/S0040-4020(98)00087-8  0.26
1998 Howard ST, Platts JA. Ab Initio Studies of Proton Sponges. 4. Calculating the Strain Energy Journal of Organic Chemistry. 63: 3568-3571.  0.348
1998 Howard ST, Fallis IA. Ab initio studies of proton sponges (V): 1, 4, 7, 10-Tetraaza-tricyclo[5, 5, 2, 24, 10]hexa-decane, a tricyclic proton sponge Journal of Organic Chemistry. 63: 7117-7119.  0.356
1998 Puig-Molina A, Alvarez-Larena A, Piniella JF, Howard ST, Baert F. The Electron Distribution in the Nonlinear Optical Material 2-Amino-5-Nitropyridinium Dihydrogen Phosphate Structural Chemistry. 9: 395-402.  0.21
1998 Howard ST, Fallis IA. A 'triylide carbocycle': Cyclononane-1,4,7-triammonium triylide Journal of the Chemical Society. Perkin Transactions 2. 2335-2336.  0.239
1998 Howard ST, Jones C. An ab initio study of diarsacyclobutadienes Journal of the Chemical Society - Dalton Transactions. 3119-3123.  0.374
1998 Howard ST, Jones C. An ab initio study of diarsacyclobutadienes Journal of the Chemical Society - Dalton Transactions. 3119-3123.  0.374
1998 Howard ST, Hayes RA, Hursthouse MB. Polarizabilities of alkylsiloxanate and methoxysiloxanate anions Chemical Physics Letters. 293: 523-527.  0.32
1998 Howard ST, Hayes RA, Hursthouse MB. Polarizabilities of alkylsiloxanate and methoxysiloxanate anions Chemical Physics Letters. 293: 523-527.  0.32
1998 Howard ST, Platts JA. Ab Initio Studies of Proton Sponges. 4. Calculating the Strain Energy Journal of Organic Chemistry. 63: 3568-3571.  0.348
1998 Platts JA, Howard ST, Fallis IA. Intermolecular interactions in the N ≡ C-C ≡ C-H dimer Chemical Physics Letters. 285: 198-204.  0.224
1997 Krygowski TM, Wisiorowski M, Howard ST, Stolarczyk LZ. Angular-group-induced bone alternation. I. Origin of the effect from ab initio calculations Tetrahedron. 53: 13027-13036. DOI: 10.1016/S0040-4020(97)00826-0  0.287
1997 Krygowski TM, Wisiorowski M, Howard ST, Stolarczyk LZ. Angular-group-induced bone alternation. I. Origin of the effect from ab initio calculations Tetrahedron. 53: 13027-13036. DOI: 10.1016/S0040-4020(97)00826-0  0.287
1997 Howard ST, Foreman JP, Edwards PG. Correlated proton affinities of arylphosphines Chemical Physics Letters. 264: 454-458.  0.304
1997 Krygowski TM, Howard ST, Martynowski D, Glówka ML. Imbalance of the Kekulé structures in 2,4,6-trimethoxy-s-triazine Journal of Physical Organic Chemistry. 10: 125-127.  0.207
1997 Howard ST, Foreman JP, Edwards PG. Substituent effects on basicity in Group 15 compounds: An analysis based on proton affinities, charge distributions, and dipole polarizabilities Canadian Journal of Chemistry. 75: 60-67.  0.304
1997 Howard ST, Krygowski TM. Benzenoid hydrocarbon aromaticity in terms of charge density descriptors Canadian Journal of Chemistry. 75: 1174-1181.  0.291
1997 Howard ST, Krygowski TM. Benzenoid hydrocarbon aromaticity in terms of charge density descriptors Canadian Journal of Chemistry. 75: 1174-1181.  0.291
1997 Platts JA, Howard ST. C - H ⋯ C Hydrogen bonding involving ylides Journal of the Chemical Society. Perkin Transactions 2. 2241-2248.  0.29
1997 Platts JA, Howard ST. C - H ⋯ C Hydrogen bonding involving ylides Journal of the Chemical Society. Perkin Transactions 2. 2241-2248.  0.29
1997 Krygowski TM, Howard ST, Martynowski D, Glówka ML. Imbalance of the Kekulé structures in 2,4,6-trimethoxy-s-triazine Journal of Physical Organic Chemistry. 10: 125-127.  0.207
1997 Howard ST, Foreman JP, Edwards PG. Correlated proton affinities of arylphosphines Chemical Physics Letters. 264: 454-458.  0.304
1996 Platts JA, Howard ST. Ab Initio Studies of Proton Sponges. 3. 4,5-Bis(dimethylamino)fluorene and 4,5-Bis(dimethylamino)phenanthrene. The Journal of Organic Chemistry. 61: 4480-4482. PMID 11667359  0.586
1996 Platts JA, Howard ST. Periodic Hartree–Fock calculations on crystalline HCN The Journal of Chemical Physics. 105: 4668-4674. DOI: 10.1063/1.472332  0.522
1996 Howard ST. Conformers, energetics, and basicity of 2,2'-bipyridine Journal of the American Chemical Society. 118: 10269-10274. DOI: 10.1021/ja960932w  0.299
1996 Howard ST. Conformers, energetics, and basicity of 2,2'-bipyridine Journal of the American Chemical Society. 118: 10269-10274. DOI: 10.1021/ja960932w  0.299
1996 Platts JA, Howard ST, Bracke BRF. Directionality of hydrogen bonds to sulfur and oxygen Journal of the American Chemical Society. 118: 2726-2733. DOI: 10.1021/ja952871s  0.517
1996 Platts JA, Howard ST, Bracke BRF. Directionality of hydrogen bonds to sulfur and oxygen Journal of the American Chemical Society. 118: 2726-2733. DOI: 10.1021/ja952871s  0.309
1996 Howard ST, Krygowski TM, Glówka ML. The imbalanced Kekule structure contributions in the ring in 1,3,5-trisubstituted benzene derivatives: Low temperature X-ray study on 1,3,5-trimethoxybenzene, and ab initio calculations on 1,3,5-triformylobenzene and trimethoxybenzene and the related di-substituted systems Tetrahedron. 52: 11379-11384. DOI: 10.1016/0040-4020(96)00664-3  0.323
1996 Howard ST, Krygowski TM, Glówka ML. The imbalanced Kekule structure contributions in the ring in 1,3,5-trisubstituted benzene derivatives: Low temperature X-ray study on 1,3,5-trimethoxybenzene, and ab initio calculations on 1,3,5-triformylobenzene and trimethoxybenzene and the related di-substituted systems Tetrahedron. 52: 11379-11384. DOI: 10.1016/0040-4020(96)00664-3  0.323
1996 Platts JA, Howard ST. Ab initio studies of proton sponges. 3. 4,5-Bis(dimethylamino)fluorene and 4,5-bis(dimethylamino)phenanthrene Journal of Organic Chemistry. 61: 4480-4482.  0.412
1996 Platts JA, Howard ST. Ab initio studies of proton sponges. 3. 4,5-Bis(dimethylamino)fluorene and 4,5-bis(dimethylamino)phenanthrene Journal of Organic Chemistry. 61: 4480-4482.  0.412
1996 Platts JA, Howard ST. Periodic Hartree-Fock calculations on crystalline HCN Journal of Chemical Physics. 105: 4668-4674.  0.323
1996 Platts JA, Howard ST. Periodic Hartree-Fock calculations on crystalline HCN Journal of Chemical Physics. 105: 4668-4674.  0.323
1996 Howard ST, Foreman JP, Edwards PG. Electronic Structure of Aryl- and Alkylphosphines Inorganic Chemistry. 35: 5805-5812.  0.251
1996 Howard ST, Foreman JP, Edwards PG. Electronic Structure of Aryl- and Alkylphosphines Inorganic Chemistry. 35: 5805-5812.  0.251
1996 Platts JA, Howard ST, Wo?niak K. Quantum chemical evidence for C-H⋯C hydrogen bonding Chemical Communications. 63-64.  0.295
1995 Howard ST, Hursthouse MB, Lehmann CW, Poyner EA. Experimental and theoretical determination of electronic properties in l‐dopa Acta Crystallographica Section B. 51: 328-337. DOI: 10.1107/S0108768194011407  0.279
1995 Howard ST. Polarizabilities, atoms-in-molecules polarizabilities and bonding in (CN)–, (SCN)–, (OCN)– and (CIO)– Molecular Physics. 85: 395-406. DOI: 10.1080/00268979500101181  0.31
1995 Wo?niak K, He H, Klinowski J, Nogaj B, Lema?ski D, Hibbs DE, Hursthouse MB, Howard ST. Low-temperature single-crystal X-Ray diffraction, 1H and 13C solid-state NMR and 14N NQR studies of 1,8-bis(dimethyl-amino)naphthalene Journal of the Chemical Society, Faraday Transactions. 91: 3925-3932. DOI: 10.1039/Ft9959103925  0.317
1995 Howard ST, Platts JA, Alder RW. Ab initio studies of proton sponges. 2. 1,6-diazabicyclo[4.4.4]tetradecane Journal of Organic Chemistry. 60: 6085-6090. DOI: 10.1021/jo00124a020  0.406
1995 Howard ST, Platts JA. Relationship between Phosphine Proton Affinities and Lone Pair Density Properties The Journal of Physical Chemistry. 99: 9027-9033. DOI: 10.1021/j100022a013  0.545
1995 Howard ST, Platts JA, Wo?niak K. On the barrier to molecular axial rotation in crystalline benzene Chemical Physics Letters. 239: 267-272. DOI: 10.1016/0009-2614(95)00487-O  0.472
1995 Howard ST, Attard GA, Lieberman HF. The polarizabilities of perchlorate, bisulphate and dihydrogen phosphate anions Chemical Physics Letters. 238: 180-186. DOI: 10.1016/0009-2614(95)00335-5  0.289
1995 Howard ST, Attard GA, Lieberman HF. The polarizabilities of perchlorate, bisulphate and dihydrogen phosphate anions Chemical Physics Letters. 238: 180-186. DOI: 10.1016/0009-2614(95)00335-5  0.289
1995 Platts JA, Howard ST, Wo?niak K. Weak intermolecular interactions between nitrogen and oxygen atoms Chemical Physics Letters. 232: 479-485. DOI: 10.1016/0009-2614(94)01397-E  0.483
1995 Howard ST, Platts JA. Relationship between phosphine proton affinities and lone pair density properties Journal of Physical Chemistry. 99: 9027-9033.  0.351
1994 Howard ST, Huke JP, Mallinson PR, Frampton CS. Density-matrix refinement for molecular crystals. Physical Review. B, Condensed Matter. 49: 7124-7136. PMID 10009449  0.253
1994 Ciechanowicz-Rutkowska M, Kie?-Kononowicz K, Howard ST, Lieberman B, Hursthouse MB. Molecular and electronic structures of two (anticonvulsant) diphenylhydantoin derivatives. Acta Crystallographica. Section B, Structural Science. 50: Pt 1/-. PMID 8148098 DOI: 10.1107/S0108768193007943  0.282
1994 Ciechanowicz-Rutkowska M, Kie?-Kononowicz K, Howard ST, Lieberman B, Hursthouse MB. Molecular and electronic structures of two (anticonvulsant) diphenylhydantoin derivatives. Acta Crystallographica. Section B, Structural Science. 50: Pt 1/-. PMID 8148098 DOI: 10.1107/S0108768193007943  0.278
1994 Howard ST, Huke JP, Mallinson PR, Frampton CS. Density-matrix refinement for molecular crystals Physical Review B. 49: 7124-7136. DOI: 10.1103/PhysRevB.49.7124  0.253
1994 Howard ST, Huke JP, Mallinson PR, Frampton CS. Density-matrix refinement for molecular crystals Physical Review B. 49: 7124-7136. DOI: 10.1103/PhysRevB.49.7124  0.253
1994 Platts JA, Howard ST, Wo?niak K. Ab initio studies of proton sponges: 1,8-Bis(dimethylamino)naphthalene Journal of Organic Chemistry. 59: 4647-4651. DOI: 10.1021/Jo00095A046  0.456
1994 Platts JA, Howard ST, Wozniak K. Ab Initio Studies of Proton Sponges: 1,8-Bis(dimethylamino)naphthalene The Journal of Organic Chemistry. 59: 4647-4651. DOI: 10.1021/jo00095a046  0.592
1994 Krygowski TM, Anulewicz R, Jarmula A, Ba̧k T, Rasala D, Howard S. The effect of the methoxy group on the geometry of the benzene ring supported by crystal structure studies and Ab Initio Calculations. Crystal and Molecular Structure of 4-(4-Methoxyphenyl)-2,6-diphenylpyridine and 1-Methyl-4-(4-methoxy-phenyl)-2,6-diphenylpyridinium perchlorate Tetrahedron. 50: 13155-13164. DOI: 10.1016/S0040-4020(01)89325-X  0.32
1994 Howard ST. Ab initio effective core potential calculations on HgI2, PtI2, and PbI2 Journal of Physical Chemistry. 98: 6110-6113.  0.343
1993 Howard ST, Wo?niak K. The effect of electron correlation on the structure and properties of the benzenium ion Chemical Physics Letters. 212: 1-4. DOI: 10.1016/0009-2614(93)87098-N  0.268
1993 Howard ST, Wo?niak K. The effect of electron correlation on the structure and properties of the benzenium ion Chemical Physics Letters. 212: 1-4. DOI: 10.1016/0009-2614(93)87098-N  0.268
1992 Howard ST, Hursthouse MB, Lehmann CW, Mallinson PR, Frampton CS. Experimental and theoretical study of the charge density in 2-methyl-4-nitroaniline The Journal of Chemical Physics. 97: 5616-5630.  0.294
1992 Howard ST, Hursthouse MB, Lehmann CW, Mallinson PR, Frampton CS. Experimental and theoretical study of the charge density in 2-methyl-4-nitroaniline The Journal of Chemical Physics. 97: 5616-5630.  0.294
1991 Till SJ, Howard ST, Huke JP, Parsons IW. Lattice models for the MSXα description of transition metal impurities in ionic crystals The Journal of Chemical Physics. 95: 9065-9078.  0.207
1991 Till SJ, Howard ST, Huke JP, Parsons IW. Lattice models for the MSXα description of transition metal impurities in ionic crystals The Journal of Chemical Physics. 95: 9065-9078.  0.207
1991 Till SJ, Howard ST, Parsons IW. Transition matrix elements from multiple scattering wave functions for LiH The Journal of Chemical Physics. 95: 9079-9085.  0.189
1991 Till SJ, Howard ST, Parsons IW. Transition matrix elements from multiple scattering wave functions for LiH The Journal of Chemical Physics. 95: 9079-9085.  0.189
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