Sally Price
#35,017
Most Influential Person Now
British chemist
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Chemistry
Sally Price 's Degrees
- Bachelors Chemistry University of Oxford
- PhD Chemistry University of Oxford
Why Is Sally Price Influential?
(Suggest an Edit or Addition)According to Wikipedia, Sarah Lois Price is Professor of Physical Chemistry at University College London. Education Price was educated at the University of Cambridge, where she was awarded a Bachelor of Arts degree in 1977 followed by a PhD in 1980. Her doctoral research modelled the intermolecular forces between diatomic molecules and was supervised by Anthony Stone.
Sally Price 's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- A test of crystal structure prediction of small organic molecules. (2000) (338)
- Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test. (2009) (337)
- Predicting crystal structures of organic compounds. (2014) (335)
- Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test (2011) (315)
- Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism. (2009) (301)
- Report on the sixth blind test of organic crystal structure prediction methods (2016) (301)
- A third blind test of crystal structure prediction. (2005) (294)
- Crystal structure prediction of small organic molecules: a second blind test. (2002) (291)
- The Nature of -Cl.cntdot..cntdot..cntdot.Cl- Intermolecular Interactions (1994) (285)
- The prediction, morphology, and mechanical properties of the polymorphs of paracetamol. (2001) (259)
- Amino/aromatic interactions in proteins: is the evidence stacked against hydrogen bonding? (1994) (253)
- Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. (2010) (246)
- Role of electrostatic interactions in determining the crystal structures of polar organic molecules. A distributed multipole study (1996) (226)
- The computational prediction of pharmaceutical crystal structures and polymorphism. (2004) (192)
- Innovation in crystal engineering (2002) (187)
- Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry (1984) (185)
- SOME NEW IDEAS IN THE THEORY OF INTERMOLECULAR FORCES - ANISOTROPIC ATOM ATOM POTENTIALS (1988) (180)
- The electrostatic interactions in van der Waals complexes involving aromatic molecules (1987) (167)
- Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids (2009) (166)
- A strategy for producing predicted polymorphs: catemeric carbamazepine form V. (2011) (161)
- A new polymorph of 5-fluorouracil found following computational crystal structure predictions. (2005) (155)
- Role of the crystal-field theory in determining the structures of spinels (1982) (153)
- Hydrogen bonding of carbonyl, ether, and ester oxygen atoms with alkanol hydroxyl groups (1997) (147)
- Why don't we find more polymorphs? (2013) (139)
- From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. (2008) (138)
- Toward Crystal Structure Prediction for Conformationally Flexible Molecules: The Headaches Illustrated by Aspirin (2004) (137)
- Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies (2009) (137)
- Dimer or catemer? Low-energy crystal packings for small carboxylic acids (2000) (118)
- Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction. (2009) (116)
- Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine (2013) (114)
- Can computed crystal energy landscapes help understand pharmaceutical solids? (2016) (110)
- An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine. (2006) (109)
- Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction. (2011) (108)
- Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations. (2006) (98)
- A TRANSFERABLE DISTRIBUTED MULTIPOLE MODEL FOR THE ELECTROSTATIC INTERACTIONS OF PEPTIDES AND AMIDES (1990) (97)
- Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations. (2006) (95)
- Computational prediction of organic crystal structures and polymorphism (2008) (94)
- The nature of the N H…︁OC hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex (1990) (92)
- An overlap model for estimating the anisotropy of repulsion (1990) (91)
- Towards an understanding of the arginine-aspartate interaction. (1992) (89)
- Complex Polymorphic System of Gallic Acid—Five Monohydrates, Three Anhydrates, and over 20 Solvates (2012) (88)
- Elastic Constant Calculations for Molecular Organic Crystals (2001) (85)
- Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids. (2011) (83)
- Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs. (2008) (82)
- A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals. (2003) (80)
- Applications of realistic electrostatic modelling to molecules in complexes, solids and proteins (1996) (80)
- The potential of computed crystal energy landscapes to aid solid-form development. (2016) (79)
- Ab Initio Calculations on Uracil−Water (1999) (76)
- Energy minimization of crystal structures containing flexible molecules (2006) (74)
- Toward a molecular understanding of crystal agglomeration (2005) (74)
- The determination of the crystal structure of anhydrous theophylline by X-ray powder diffraction with a systematic search algorithm, lattice energy calculations, and C-13 and N-15 solid-state NMR: A question of polymorphism in a given unit cell (2001) (74)
- A Prolific Solvate Former, Galunisertib, Under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs. (2019) (73)
- Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes (2010) (70)
- Atomistic calculations of phonon frequencies and thermodynamic quantities for crystals of rigid organic molecules (2003) (69)
- The polymorphism of progesterone: stabilization of a 'disappearing' polymorph by co-crystallization. (2007) (68)
- Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape (2014) (67)
- Crystal structure predictions for acetic acid (1998) (64)
- A study of the known and hypothetical crystal structures of pyridine: why are there four molecules in the asymmetric unit cell? (2002) (63)
- A first principles prediction of the crystal structure of C6Br2ClFH2 (2008) (63)
- Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies. (2008) (62)
- The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction. (2008) (62)
- Computational prediction of salt and cocrystal structures--does a proton position matter? (2011) (61)
- The Complexity of Hydration of Phloroglucinol: A Comprehensive Structural and Thermodynamic Characterization (2012) (60)
- THE ANISOTROPY OF THE CL2-CL2 PAIR POTENTIAL AS SHOWN BY THE CRYSTAL-STRUCTURE - EVIDENCE FOR INTERMOLECULAR BONDING OR LONE PAIR EFFECTS (1982) (60)
- An Experimental and Theoretical Search for Polymorphs of Barbituric Acid: The Challenges of Even Limited Conformational Flexibility (2004) (59)
- On the relative strengths of amide…amide and amide…water hydrogen bonds (1991) (57)
- FACTORS INFLUENCING SOLID-STATE STRUCTURE - AN ANALYSIS USING PSEUDOPOTENTIAL RADII STRUCTURAL MAPS (1981) (57)
- Navigating the Waters of Unconventional Crystalline Hydrates (2015) (57)
- Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? (2010) (56)
- On the electrostatic directionality of NH…OC hydrogen bonding (1989) (56)
- Carbonic acid: from polyamorphism to polymorphism. (2007) (54)
- Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening (2013) (53)
- Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code? (2018) (52)
- Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics? (2015) (52)
- Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form (2011) (51)
- Electrostatic models for polypeptides: can we assume transferability? (1992) (49)
- Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model. (2011) (49)
- Is the Induction Energy Important for Modeling Organic Crystals? (2008) (49)
- Predictions of Crystal Packings for Uracil, 6-Azauracil, and Allopurinol: The Interplay between Hydrogen Bonding and Close Packing (1997) (49)
- Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2 (2000) (48)
- Which organic crystal structures are predictable by lattice energy minimisation?Electronic supplementary information (ESI) available: downloadable version of Table 2. See http://www.rsc.org/suppdata/ce/b1/b108135g/ (2001) (48)
- Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations. (2017) (47)
- Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam. (2005) (47)
- Is the Fenamate Group a Polymorphophore? Contrasting the Crystal Energy Landscapes of Fenamic and Tolfenamic Acids (2012) (47)
- The crystal structures of chloro and methylortho-benzoic acids and their co-crystal: rationalizing similarities and differences (2008) (47)
- Toward the Prediction of Organic Hydrate Crystal Structures. (2007) (47)
- Characterization of complicated new polymorphs of chlorothalonil by X-ray diffraction and computer crystal structure prediction. (2004) (46)
- Search for a predicted hydrogen bonding motif--a multidisciplinary investigation into the polymorphism of 3-azabicyclo[3.3.1]nonane-2,4-dione. (2007) (46)
- A six-site anisotropic atom-atom potential model for the condensed phases of benzene (1988) (45)
- A systematic intermolecular potential method applied to chlorine (1990) (45)
- Three Polymorphs of 2-Amino-5-nitropyrimidine: Experimental Structures and Theoretical Predictions (1998) (45)
- Quantifying intermolecular interactions and their use in computational crystal structure prediction (2004) (44)
- Predictable disorder versus polymorphism in the rationalization of structural diversity: A multidisciplinary study of eniluracil (2008) (43)
- The observed and energetically feasible crystal structures of 5-substituted uracils (2008) (43)
- Challenges of crystal structure prediction of diastereomeric salt pairs. (2005) (43)
- Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction (2005) (43)
- Amino/aromatic interactions (1993) (41)
- The effect of basis set and electron correlation on the predicted electrostatic interactions of peptides (1992) (40)
- Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs. (2016) (40)
- Toward the computational design of diastereomeric resolving agents: an experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives. (2007) (39)
- Morphologies of organic crystals: Sensitivity of attachment energy predictions to the model intermolecular potential (2001) (39)
- A DISTRIBUTED MULTIPOLE ANALYSIS OF THE CHARGE-DENSITIES OF THE AZABENZENE MOLECULES (1983) (38)
- Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes (2010) (38)
- Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism (2005) (38)
- Screening for cocrystals of succinic acid and 4-aminobenzoic acid (2012) (37)
- Colored Polymorphs: Thermochemical and Structural Features of N-Picryl- p-toluidine Polymorphs and Solvates (2008) (37)
- Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate (2013) (37)
- A six-site intermolecular potential scheme for the azabenzene molecules, derived by crystal structure analysis (1984) (36)
- Isomers, Conformers, and Cocrystal Stoichiometry: Insights from the Crystal Energy Landscapes of Caffeine with the Hydroxybenzoic Acids (2010) (36)
- Successful Computationally Directed Templating of Metastable Pharmaceutical Polymorphs (2018) (36)
- A molecular picture of the problems in ensuring structural purity of tazofelone (2014) (35)
- Evaluation of anisotropic model intermolecular pair potentials using an ab initio SCF-CI surface (1980) (35)
- Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation (2017) (34)
- A distributed multipole analysis of the charge densities of some aromatic hydrocarbons (1985) (34)
- On the lack of hydrogen bonds in the crystal structure of alloxan (1997) (34)
- The factors influencing cation site-preferences in spinels a new mendelyevian approach (1982) (34)
- Control and prediction of the organic solid state: a challenge to theory and experiment† (2018) (33)
- Solid phases of cyclopentane: combined experimental and simulation study. (2008) (33)
- A non-empirical intermolecular potential for oxalic acid crystal structures (1999) (32)
- A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules: Application To Amides (2000) (31)
- Direct observation of templated two-step nucleation mechanism during olanzapine hydrate formation (2017) (31)
- The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol (2000) (29)
- IS THE ISOTROPIC ATOM-ATOM MODEL POTENTIAL ADEQUATE? (1988) (27)
- Are Oxygen and Sulfur Atoms Structurally Equivalent in Organic Crystals (2017) (27)
- Crystallization and crystal energy landscape of hydrochlorothiazide (2007) (27)
- Siderophore-mediated zinc acquisition enhances enterobacterial colonization of the inflamed gut (2020) (26)
- The matching of electrostatic extrema: A useful method in drug design? A study of phosphodiesterase III inhibitors (1995) (26)
- Correction for basis superposition error in correlated wavefunctions (1979) (26)
- The origin of the incommensurate phase III of biphenyl (1985) (26)
- Ab Initio Calculations on Indole-Water, 1-Methylindole-Water and Indole-(Water)2 (2000) (26)
- Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening (2008) (25)
- A Systematic Experimental and Theoretical Study of the Crystalline State of Six Chloronitrobenzenes (2008) (23)
- Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few? (2017) (23)
- Developments in computational studies of crystallization and morphology applied to urea (2000) (23)
- What base pairings can occur in DNA? A distributed multipole study of the electrostatic interactions between normal and alkylated nucleic acid bases (1993) (23)
- A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV) (2010) (22)
- Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals. (2011) (22)
- Solvent interactions with pi ring systems in proteins. (1995) (22)
- The limitations of isotropic site-site potentials to describe a N2-N2 intermolecular potential surface (1986) (21)
- Crystal Structure Prediction (2004) (21)
- A comparison of three theoretical approaches to the study of side-chain interactions in proteins (1993) (21)
- Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals. (2015) (20)
- Interference between the hydrogen bonds to the two rings of nicotine. (2003) (19)
- Toward More Accurate Model Intermolecular Potentials for Organic Molecules (2007) (19)
- Anisotropic Repulsion Potentials for Cyanuric Chloride (C3N3Cl3) and Their Application to Modeling the Crystal Structures of Azaaromatic Chlorides (2001) (19)
- The structure of the homonuclear diatomic solids revisited (1987) (18)
- Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model. (2001) (18)
- Relative binding orientations of adenosine A1 receptor ligands — A test case for Distributed Multipole Analysis in medicinal chemistry (1995) (16)
- On the representation of electrostatic fields around ab initio charge distributions (1991) (16)
- Protein structures and complexes: what they reveal about the interactions that stabilize them (1993) (15)
- Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules. (2017) (15)
- Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III (2020) (15)
- Racemic progesterone: predicted in silico and produced in the solid state. (2006) (15)
- Systematic Finite-Temperature Reduction of Crystal Energy Landscapes (2020) (15)
- Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation. (2018) (14)
- From dimers to the solid-state: Distributed intermolecular force-fields for pyridine. (2017) (14)
- The orientation of N-H...O=C and N-H...N hydrogen bonds in biological systems: How good is a point charge as a model for a hydrogen bonding atom? (1997) (14)
- On the electrostatic and steric similarity of lactam compounds and the natural substrate for bacterial cell-wall biosynthesis (1996) (13)
- Molecular Crystal Structure Prediction (2017) (12)
- Use of molecular overlap to predict intermolecular repulsion in N ··· H—O hydrogen bonds (1998) (12)
- Model Anisotropic Intermolecular Potentials for Saturated Hydrocarbons (1986) (12)
- Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction (2018) (11)
- Aza analogues of nucleic acid bases: experimental determination and computational prediction of the crystal structure of anhydrous 5-azauracil (1999) (11)
- Lattice energy, nailed? (2014) (11)
- Solvent and additive interactions as determinants in the nucleation pathway: general discussion. (2015) (11)
- The (Current) Acridine Solid Form Landscape: Eight Polymorphs and a Hydrate (2019) (11)
- Application of Woodward-Hoffmann ideas to solid-state polymorphic phase transitions with specific reference to polymerization of S 2 N 2 and the black phosphorus to A 7 (arsenic) structural transformation (1982) (11)
- On the hydrogen bonding abilities of phenols and anisoles (1997) (10)
- Providing an effective data infrastructure for the simulation of complex materials (2006) (10)
- Increasing the scope for polymorph prediction usinge-Science (2004) (9)
- Modelling Intermolecular Forces for Organic Crystal Structure Prediction (2005) (9)
- Experimental and predicted crystal energy landscapes of chlorothiazide (2011) (8)
- Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole. (2006) (8)
- A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate. (2009) (8)
- Anisotropic atom-atom potentials (1996) (8)
- The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole (2012) (8)
- Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil—an informal blind test (2005) (8)
- Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics (2021) (7)
- On the inversion of thermophysical properties generated from anisotropic potential energy functions (1980) (7)
- Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene (2015) (7)
- Surface structure of a complex inorganic crystal in aqueous solution from classical molecular simulation (2004) (7)
- Color Differences Highlight Concomitant Polymorphism of Chalcones (2020) (7)
- Gravity glide and plate tectonics (1988) (6)
- Calculation of Diamagnetic Susceptibility Tensors of Organic Crystals: From Coronene to Pharmaceutical Polymorphs (2020) (6)
- Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling (2019) (6)
- The solid state forms of the sex hormone 17-β-estradiol (2019) (6)
- Anisotropic intermolecular potentials for nitrogen determined from second virial and shear viscosity coefficient data (1981) (5)
- Toward Computational Polymorph Prediction (2018) (5)
- An interpretation of structural sorting diagrams for AB type compounds using molecular orbital ideas (1982) (5)
- Computational Polymorph Prediction (2011) (5)
- The factors influencing solid state structure — A modern Mendeleyevian answer (1981) (5)
- Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials (1991) (5)
- Molecular self-assembly and clustering in nucleation processes: general discussion. (2015) (5)
- Intermolecular forces - from the molecular charge distribution to the molecular packing (1997) (4)
- Solvent interactions with Π ring systems in proteins (1995) (4)
- Hillsong's true believers (4)
- Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion. (2018) (4)
- Towards Realistic Model Intermolecular Potentials (1990) (4)
- A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction. (2021) (3)
- A non-empirical method of determining atom?atom repulsion parameters: application to the crystal structure prediction of an oxyboryl derivative (1999) (3)
- Heats of reaction in the solid state and their relationship to Bloch-Zunger structural diagrams (1981) (3)
- Predicting Crystal Structures of Organic Compounds (2014) (3)
- Structural and dynamic properties of hydrogen bonding in a tetrahedral arrangement of methanol molecules. A theoretical investigation (1994) (3)
- 11 – Molecular Crystals (1997) (3)
- Packing Preferences of Chalcones: A Model Conjugated Pharmaceutical Scaffold (2022) (3)
- Nucleation in complex multi-component and multi-phase systems: general discussion. (2015) (3)
- Applications of crystal structure prediction - organic molecular structures: general discussion. (2018) (3)
- Properties of Crystalline Organic Molecules (2001) (3)
- The representation of molecular electrostatics using interactive graphics (2009) (2)
- Theoretical Approaches to the Study of Non-Bonded Interactions (1999) (2)
- Crystal Energy Landscapes for Aiding Crystal Form Selection (2015) (2)
- Applications of crystal structure prediction - inorganic and network structures: general discussion. (2018) (2)
- Structure searching methods: general discussion. (2018) (2)
- Electrostatic forces in molecular interactions (1997) (1)
- Organic Crystal Structure Analysis and Prediction (2004) (1)
- Possible binding orientations of β-lactams within Staphylococcus aureus PC1 β-lactamase suggest factors involved in β-lactamase resistance (1996) (1)
- Abstract of articles to be published in the journal of physics and chemistry of solidsAn interpretation of structural sorting diagrams for AB type compounds using molecular orbital ideas (1982) (1)
- A new scheme for modeling intermolecular forces in crystal structures: a six-site transferable potential scheme for the azabenzene molecules (1984) (1)
- Energy minimisation of crystal structures containing flexible molecules (2006) (1)
- Controlling polymorphism: general discussion. (2022) (1)
- Diabat method for polymorph free energies: Extension to molecular crystals. (2020) (1)
- Applications of Realistic Electrostatic Modeling to Molecules in Complexes, Solids and Proteins (1996) (1)
- The Crystal Structure of 5‐Aminouracil and the Ambiguity of Alternative Polymorphs # (2021) (1)
- Crystal Structure Prediction and Polymorphism - Some Mutual Insights. (2004) (1)
- The Nature of -C1…C1- Intermolecular Interactions (1994) (1)
- Developing Methods of Crystal Structure and Polymorph Prediction (1999) (1)
- On the Calculation and Interpretation of Crystal Energy Landscapes (2008) (1)
- On the Application of Strong Magnetic Fields during Organic Crystal Growth (2021) (1)
- Crystal Structure and Twisted Aggregates of Oxcarbazepine Form III (2022) (1)
- Modelling the interactions of protein side-chains (1995) (1)
- Computer predictions of organic crystal structures and properties (2002) (1)
- Crystal Structure Calculations: 2 (2002) (1)
- Template-induced targeted crystallisation of computationally predicted polymorphs (2017) (0)
- The use of accurate electrostatic models in crystal structure and property prediction (2002) (0)
- Correction to Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation (2017) (0)
- Can a computational search predict complications in single crystal growth (2005) (0)
- THE NATURE OF -CL-CENTER-DOT-CENTER-DOT-CENTER-DOT-CL- INTERMOLECULAR INTERACTIONS (1994) (0)
- Predicting Q 1 Q 2 crystal structures of organic compounds (2013) (0)
- Progress and problems in the computer prediction of molecular crystal structures and polymorphism (1999) (0)
- Chlorothalonil: unexpected and unpredictable polymorphic structures (2004) (0)
- Ionic, hydrogen or halogen bonds? Relevance for predicting crystal structures (2011) (0)
- Developing mechanistic understanding of unconventional growth in pharmaceutical crystals using scanning electron microscopy, atomic force microscopy and time-of-flight secondary ion mass spectrometry (2019) (0)
- The Nature and Geometry of Intermolecular Interactions: Combination of 3D‐Database Information with Theoretical Tools (2007) (0)
- Interpretation and development of structural sorting diagrams for all AB type compounds using molecular orbital ideas (1981) (0)
- Partnerships (2000) (0)
- Modelling of Electronic Structure (1991) (0)
- Contributors (2019) (0)
- Islington JSNA presentation (2007) (0)
- Crystallisation of oxcarbazepine form III: emergence of crystals with variable twisted habit (2018) (0)
- Can vibrational, mechanical, and morphological calculations aid in polymorph prediction? (2002) (0)
- Progress in crystal structure prediction for diastereomeric salts (2005) (0)
- Computed crystal energy landscapes as an aid to understanding polymorphism (2008) (0)
- Solubility determination of chiral substances using calculated crystal lattice energies (2014) (0)
- Possible binding orientations ofβ-lactams withinStaphylococcus aureus POβ-lactamase suggest factors involved inβ-lactamase resistance (1996) (0)
- Searching for polymorphs: a novel automated parallel crystallisation and X-ray powder diffraction system (2004) (0)
- A multidisciplinary study of the resolution of hydratropic acid by ephedrine (2011) (0)
- Oxcarbazepine form III : observation of twisted habit in crystals of an elusive pharmaceutical polymorph (2019) (0)
- Polymorphs of paracetamol - theoretical investigations on an over-the-counter drug (2000) (0)
- Polymorph screening studies of oxcarbazepine : twisted habit in crystals of the elusive form III (2019) (0)
- Book Review: Molecular Modeling of Inorganic Compounds, Peter Comba and Trevor W. Hambley, VCH, Weinheim, 1995, 240 pp. £76.00, ISBN 3‐527‐29076‐1 (1997) (0)
- A computational investigation of the polymorphophore concept (2012) (0)
- Crystal structure prediction methods as an aid to understanding chiral separation (2014) (0)
- Polymorphic Behaviour of 3-Chloromandelic acid (2014) (0)
- METHODS FOR STRUCTURE DETERMINATION C156 (2005) (0)
- Progress in understanding crystallisation: a personal perspective. (2022) (0)
- Understanding crystal nucleation mechanisms: where do we stand? General discussion. (2022) (0)
- Can Computed Crystal Energy Landscapes Help Understand Pharmaceutical Solids (2016) (0)
- Experimental and computational approaches towards solid-form screening of pharmaceuticals (2013) (0)
- Does computational work help in solid form screening (2011) (0)
- The orientation of N-H center dot center dot center dot O=C and N-H center dot center dot center dot N hydrogen bonds in biological systems: How good is a point charge as a model for a hydrogen bonding atom? (1997) (0)
- A computational investigation of the dynamics of urea molecules in solids (1996) (0)
- Interpreting computed crystal energy landscapes for pharmaceutical molecules (2014) (0)
- Preface (2008) (0)
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