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Paul L. A. Popelier

The University of ManchesterIN
ORCID0000-0001-9053-1363
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61

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Citations
18,244

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Publications
365

About

Paul L. A. Popelier is a researcher affiliated with The University of Manchester. With over 313 publications spanning multiple decades, his work focuses on quantitative structure-toxicity relationships and chemometric modeling. He has explored predictive models using quantum topological molecular similarity descriptors for toxicity prediction and developed transparent and interpretable QSAR models.

Research areas

  • Chemistry
  • Computer science
  • Molecule
  • Physics
  • Quantum mechanics

Publications (365)

Sorted by most cited.

  1. Characterization of C-H-O hydrogen bonds on the basis of the charge density

    Journal of Physical Chemistry1970journal article

    View DOI
    3,125 cites

  2. Atoms in Molecules. An Introduction

    2000

    1,610 cites

  3. Characterization of a dihydrogen bond on the basis of the electron density

    Journal of Physical Chemistry A1998journal article

    View DOI
    1,127 cites

  4. Atoms in molecules

    2007

    View DOI
    616 cites

  5. Potential energy surfaces fitted by Artificial Neural Networks

    Journal of Physical Chemistry A2010journal article

    View DOI
    334 cites

  6. On the full topology of the Laplacian of the electron density

    Coordination Chemistry Reviews1970journal article

    View DOI
    270 cites

  7. MORPHY, a program for an automated "atoms in molecules" analysis

    Computer Physics Communications1996journal article

    View DOI
    245 cites

  8. The electron pair

    Journal of Physical Chemistry1970journal article

    View DOI
    223 cites

  9. THE EXISTENCE OF AN INTRAMOLECULAR C-H-O HYDROGEN-BOND IN CREATINE AND CARBAMOYL SARCOSINE

    Chemical Physics Letters1970journal article

    View DOI
    214 cites

  10. Characterization of an agostic bond on the basis of the electron density

    Journal of Organometallic Chemistry1998journal article

    View DOI
    195 cites

  11. A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian

    Chemical Physics Letters1994journal article

    View DOI
    193 cites

  12. Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    180 cites

  13. Quantum Molecular Similarity. 1. BCP Space

    Journal of Physical Chemistry A1970journal article

    View DOI
    166 cites

  14. Nine Question on Energy Decomposition Analysis

    Journal of Computational Chemistry2019journal article

    View DOI
    153 cites

  15. An investigation of the conductivity of peptide nanotube networks prepared by enzyme-triggered self-assembly

    2010

    View DOI
    149 cites

  16. Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    149 cites

  17. Atom-atom partitioning of intramolecular and intermolecular Coulomb energy

    Journal of Chemical Physics2001journal article

    View DOI
    141 cites

  18. Convergence of the electrostatic interaction based on topological atoms

    Journal of Physical Chemistry A2001journal article

    View DOI
    132 cites

  19. Six questions on topology in theoretical chemistry

    2014

    View DOI
    127 cites

  20. Atomic partitioning of molecular electrostatic potentials

    Journal of Physical Chemistry A2000journal article

    View DOI
    127 cites

  21. STRUCTURES OF CUBIC AND ORTHORHOMBIC PHASES OF ACETYLENE BY SINGLE-CRYSTAL NEUTRON-DIFFRACTION

    Acta Crystallographica Section B-Structural Science1970journal article

    View DOI
    123 cites

  22. Calculation of Raman optical activity spectra of methyl-β-d-glucose incorporating a full molecular dynamics simulation of hydration effects

    Journal of the American Chemical Society2011journal article

    View DOI
    116 cites

  23. Atomic properties of amino acids: Computed atom types as a guide for future force-field design

    ChemPhysChem2003journal article

    View DOI
    109 cites

  24. Multipolar electrostatics

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    108 cites

  25. A method to integrate an atom in a molecule without explicit representation of the interatomic surface

    Computer Physics Communications1998journal article

    View DOI
    105 cites

  26. Quantum Molecular Similarity. 3. QTMS Descriptors

    Journal of Chemical Information and Computer Sciences1970journal article

    View DOI
    104 cites

  27. Chemical Bonding and Molecular Geometry : From Lewis to Electron Densities

    1972

    102 cites

  28. Integration of atoms in molecules: a critical examination

    1996

    View DOI
    101 cites

  29. Quantum molecular similarity. Part 2: The relation between properties in BCP space and bond length

    Canadian Journal of Chemistry1970journal article

    View DOI
    98 cites

  30. Room temperature ionic liquids containing low water concentrations - A molecular dynamics study

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    95 cites

  31. Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs

    ChemPhysChem2013journal article

    View DOI
    94 cites

  32. The full topology of the Laplacian of the electron density: Scrutinising a physical basis for the VSEPR model

    Faraday Discussions1970journal article

    View DOI
    93 cites

  33. Theoretical study of neutral and of acid and base promoted hydrolysis of formamide

    Journal of Physical Chemistry1970journal article

    View DOI
    93 cites

  34. Estimation of pKa Using Quantum Topological Molecular Similarity Descriptors: Application to Carboxylic Acids, Anilines and Phenols

    Journal of Organic Chemistry2004journal article

    View DOI
    92 cites

  35. Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

    International Journal of Quantum Chemistry1970journal article

    View DOI
    91 cites

  36. QCTFF: on the construction of a novel protein force field

    International Journal of Quantum Chemistry1970journal article

    View DOI
    88 cites

  37. Quantitative structure-activity relationship for toxicity of ionic liquids to Daphnia magna: Aromaticity vs. lipophilicity

    Chemosphere1970journal article

    View DOI
    87 cites

  38. Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

    The Journal of Physical Chemistry A2018journal article

    View DOI
    84 cites

  39. Effect of twisting a polypeptide on its geometry and electron distribution

    Journal of Physical Chemistry1970journal article

    View DOI
    84 cites

  40. Similarity and complementarity in chemistry

    Journal of Molecular Structure: THEOCHEM1992journal article

    83 cites

  41. Quantum Chemical Topology

    2016

    View DOI
    82 cites

  42. Convergence of the multipole expansion for electrostatic potentials of finite topological atoms

    Journal of Chemical Physics2000journal article

    View DOI
    81 cites

  43. Integration of atoms in molecules : A critical examination

    MOLECULAR PHYSICS1996journal article

    View DOI
    81 cites

  44. Dynamically polarizable water potential based on multipole moments trained by machine learning

    Journal of Chemical Theory and Computation2009journal article

    View DOI
    75 cites

  45. Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond

    2001

    View DOI
    72 cites

  46. Predictive QSPR modeling of the acidic dissociation constant (pk a) of phenols in different solvents

    Journal of Physical Organic Chemistry2009journal article

    View DOI
    71 cites

  47. Beyond point charges: Dynamic polarization from neural net predicted multipole moments

    Journal of Chemical Theory and Computation2008journal article

    View DOI
    71 cites

  48. Conformational dependence of atomic multipole moments

    Chemical Physics Letters1995journal article

    View DOI
    71 cites

  49. A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer

    International Journal of Quantum Chemistry2007journal article

    View DOI
    69 cites

  50. Topography of potential-energy surfaces for Van der Waals complexes

    Faraday Discussions1970journal article

    View DOI
    68 cites

  51. A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

    Theoretical Chemistry Accounts2019journal article

    View DOI
    67 cites

  52. ATOMIC THEOREMS

    International Journal of Quantum Chemistry1970journal article

    View DOI
    66 cites

  53. Non-covalent interactions from a Quantum Chemical Topology perspective

    2022

    View DOI
    64 cites

  54. QSAR models based on quantum topological molecular similarity

    European Journal of Medicinal Chemistry2006journal article

    View DOI
    64 cites

  55. A topological study of homonuclear multiple bonds between the elements of group 14

    Journal of the Chemical Society, Dalton Transactions1970journal article

    View DOI
    64 cites

  56. The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    62 cites

  57. pKa prediction from "quantum chemical topology" descriptors

    Journal of Chemical Information and Modeling2009journal article

    View DOI
    61 cites

  58. Visualization and integration of quantum topological atoms by spatial discretization into finite elements

    2007

    View DOI
    61 cites

  59. Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids

    Journal of Physical Chemistry A1970journal article

    View DOI
    61 cites

  60. Quantum topological molecular similarity. Part 4. A QSAR study of cell growth inhibitory properties of substituted (E)-1-phenylbut-1-en-3-ones

    Journal of the Chemical Society, Perkin Transactions 21970journal article

    View DOI
    61 cites

  61. Simulation of liquid water using a high-rank quantum topological electrostatic potential

    International Journal of Quantum Chemistry2004journal article

    View DOI
    60 cites

  62. Quantum topological molecular similarity. Part 5. Further development with an application to the toxicity of polychlorinated dibenzo-p-dioxins (PCDDs)

    Journal of the Chemical Society, Perkin Transactions 21970journal article

    View DOI
    60 cites

  63. Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging

    Computational and Theoretical Chemistry2011journal article

    View DOI
    59 cites

  64. Ester hydrolysis rate constant prediction from quantum topological molecular similarity descriptors

    Journal of Physical Chemistry A2003journal article

    View DOI
    59 cites

  65. An analytical expression for interatomic surfaces in the theory of atoms in molecules

    Theoretica Chimica Acta1994journal article

    View DOI
    59 cites

  66. On Quantum Chemical Topology

    2016

    View DOI
    58 cites

  67. The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

    Theoretical Chemistry Accounts2017journal article

    View DOI
    57 cites

  68. Molecular simulation by knowledgeable quantum atoms

    Physica Scripta2016journal article

    View DOI
    57 cites

  69. The elusive atomic rationale for DNA base pair stability

    Journal of the American Chemical Society2002journal article

    View DOI
    57 cites

  70. Nature of chemical interactions from the profiles of electron delocalization indices

    Journal of Chemical Theory and Computation2011journal article

    View DOI
    55 cites

  71. An interacting quantum atom study of model SN2 reactions (X–···CH3X, X = F, Cl, Br, and I)

    Journal of Computational Chemistry2018journal article

    View DOI
    54 cites

  72. FORMULAS FOR THE 1ST AND 2ND DERIVATIVES OF ANISOTROPIC POTENTIALS WITH RESPECT TO GEOMETRICAL PARAMETERS

    MOLECULAR PHYSICS1970journal article

    View DOI
    54 cites

  73. Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

    The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory2016journal article

    View DOI
    52 cites

  74. On the full topology of the Laplacian of the electron density II: Umbrella inversion of the ammonia molecule

    Journal of Physical Chemistry A2001journal article

    View DOI
    52 cites

  75. Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine

    Journal of Computational Chemistry2013journal article

    View DOI
    51 cites

  76. A fast algorithm to compute atomic charges based on the topology of the electron density

    Theoretical Chemistry Accounts1970journal article

    View DOI
    51 cites

  77. Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

    Journal of Chemical Theory and Computation2018journal article

    View DOI
    49 cites

  78. A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions

    Journal of Chemical Physics2006journal article

    View DOI
    49 cites

  79. Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity

    Environmental Science and Pollution Research1970journal article

    View DOI
    48 cites

  80. Topological Atom-Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence

    The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design|The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Des.2007book chapter

    View DOI
    47 cites

  81. Quantifying Electron Correlation of the Chemical Bond

    The Journal of Physical Chemistry Letters2017journal article

    View DOI
    46 cites

  82. Properties and 3D structure of liquid water: A perspective from a high-rank multipolar electrostatic potential

    Journal of Chemical Theory and Computation2008journal article

    View DOI
    46 cites

  83. Mechanistic aspects of hydrogen abstraction for phenolic antioxidants. Electronic structure and topological electron density analysis

    Physical Chemistry Chemical Physics2005journal article

    View DOI
    46 cites

  84. Improved convergence of the 'atoms in molecules' multipole expansion of electrostatic interaction

    MOLECULAR PHYSICS2002journal article

    View DOI
    46 cites

  85. Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study

    Journal of Chemical Information and Modeling2016journal article

    View DOI
    45 cites

  86. Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential

    Journal of Chemical Physics2010journal article

    View DOI
    45 cites

  87. Atomic properties of selected biomolecules: Quantum topological atom types of carbon occurring in natural amino acids and derived molecules

    Journal of the American Chemical Society2003journal article

    View DOI
    44 cites

  88. Rendering of quantum topological atoms and bonds

    Journal of Molecular Graphics and Modelling2005journal article

    View DOI
    43 cites

  89. Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants

    Organic and Biomolecular Chemistry2005journal article

    View DOI
    43 cites

  90. High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride

    Journal of Chemical Physics2003journal article

    View DOI
    43 cites

  91. An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY

    Journal of Computational Chemistry2003journal article

    View DOI
    43 cites

  92. Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors

    Canadian Journal of Chemistry1970journal article

    View DOI
    43 cites

  93. Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV‐1 Protease

    Chemistry – A European Journal2018journal article

    View DOI
    42 cites

  94. Prediction of intramolecular polarization of aromatic amino acids using kriging machine learning

    Journal of Chemical Theory and Computation2014journal article

    View DOI
    42 cites

  95. Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions

    Structural Chemistry2020journal article

    View DOI
    41 cites

  96. Does the Intra‐Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

    ChemistryOpen2019journal article

    View DOI
    41 cites

  97. Cytotoxicity towards CCO cells of imidazolium ionic liquids with functionalized side chains: Preliminary QSTR modeling using regression and classification based approaches

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    41 cites

  98. Multipolar Electrostatics for Proteins: Atom-Atom Electrostatic Energies in Crambin

    Journal of Computational Chemistry1970journal article

    View DOI
    41 cites

  99. AN ABINITIO STUDY OF CRYSTAL-FIELD EFFECTS - SOLID-STATE AND GAS-PHASE GEOMETRY OF ACETAMIDE

    Journal of the American Chemical Society1970journal article

    View DOI
    41 cites

  100. Partitioning Dynamic Electron Correlation Energy: Viewing Møller-Plesset Correlation Energies Through Interacting Quantum Atom (IQA) Energy Partitioning

    Chemical Physics Letters2016journal article

    View DOI
    40 cites

  101. Conformational dynamics of carbohydrates: Raman optical activity of D-glucuronic acid and N-acetyl-D-glucosamine using a combined molecular dynamics and quantum chemical approach

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    40 cites

  102. The cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities

    Bioorganic and Medicinal Chemistry Letters2006journal article

    View DOI
    39 cites

  103. The electrostatic potential generated by topological atoms: A continuous multipole method leading to larger convergence regions

    Chemical Physics Letters2003journal article

    View DOI
    38 cites

  104. Theoretical Prediction of Hydrogen-Bond Basicity pKBHX Using Quantum Chemical Topology Descriptors

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    38 cites

  105. Interspecies quantitative structure-toxicity-toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    38 cites

  106. Experiment stands corrected: accurate prediction of the aqueous pKa values of sulfonamide drugs using equilibrium bond lengths

    Chemical Science1970journal article

    View DOI
    38 cites

  107. Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests†

    Toxicology Research2016journal article

    View DOI
    37 cites

  108. Quantum chemical topology: On bonds and potentials

    Structure and Bonding|Struct. Bond.2005book chapter

    37 cites

  109. QSAR with quantum topological molecular similarity indices: Toxicity of aromatic aldehydes to Tetrahymena pyriformis

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    37 cites

  110. Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

    ChemPhysChem2019journal article

    View DOI
    36 cites

  111. The electrostatic potential generated by topological atoms. II. Inverse multipole moments

    Journal of Chemical Physics1970journal article

    View DOI
    36 cites

  112. Calculation of Raman optical activity spectra for vibrational analysis

    The Analyst2015journal article

    View DOI
    35 cites

  113. Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors

    Bioorganic and Medicinal Chemistry Letters2008journal article

    View DOI
    35 cites

  114. The importance of multipole moments when describing water and hydrated amino acid cluster geometry

    MOLECULAR PHYSICS2008journal article

    View DOI
    34 cites

  115. The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules

    Journal of Physical Chemistry A2007journal article

    View DOI
    34 cites

  116. New insights in atom-atom interactions for future drug design

    Current Topics in Medicinal Chemistry1970journal article

    View DOI
    34 cites

  117. On the differential geometry of interatomic surfaces

    Canadian Journal of Chemistry1970journal article

    View DOI
    34 cites

  118. The calculation of polar surface area from first principles: An application of quantum chemical topology to drug design

    ChemMedChem2008journal article

    View DOI
    33 cites

  119. Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning

    Journal of Chemical Theory and Computation1970journal article

    View DOI
    33 cites

  120. Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water

    Journal of Chemical Theory and Computation2022journal article

    View DOI
    32 cites

  121. Geometry Optimization with Machine Trained Topological Atoms

    Scientific Reports2017journal article

    View DOI
    32 cites

  122. PKa Prediction from an ab initio bond length: Part 2 - Phenols

    Physical Chemistry Chemical Physics2011journal article

    View DOI
    32 cites

  123. Quantum isostere database: A web-based tool using quantum chemical topology to predict bioisosteric replacements for drug design

    Journal of Chemical Information and Modeling2009journal article

    View DOI
    32 cites

  124. Role of short-range electrostatics in torsional potentials

    Journal of Physical Chemistry A2008journal article

    View DOI
    32 cites

  125. A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    32 cites

  126. Topological studies of the charge density of some group 2 metallocenes M(eta(5)-C5H5)(2) (M=Mg or Ca)

    Canadian Journal of Chemistry-Revue Canadienne De Chimie1970journal article

    View DOI
    32 cites

  127. Substituent effects on the basicity (pKa) of aryl guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths

    New Journal of Chemistry1970journal article

    View DOI
    31 cites

  128. Potential energy surfaces of van der Waals complexes of water and hydrogen halides modeled using distributed multipoles

    Journal of Chemical Physics1970journal article

    View DOI
    31 cites

  129. The Raman Optical Activity of β-D-xylose

    Physical Chemistry Chemical Physics2015journal article

    View DOI
    30 cites

  130. The quantum topological electrostatic potential as a probe for functional group transferability

    Acta Crystallographica Section A: Foundations of Crystallography2004journal article

    View DOI
    30 cites

  131. The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning

    Theoretical Chemistry Accounts1970journal article

    View DOI
    30 cites

  132. A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

    Journal of Computational Chemistry2020journal article

    View DOI
    29 cites

  133. Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole moments

    Journal of Physical Chemistry B2011journal article

    View DOI
    29 cites

  134. Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines

    Chemosphere1970journal article

    View DOI
    29 cites

  135. Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

    Journal of Computational Chemistry2017journal article

    View DOI
    28 cites

  136. PKa prediction from an ab initio bond length: Part 3 - Benzoic acids and anilines

    Physical Chemistry Chemical Physics2011journal article

    View DOI
    28 cites

  137. Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: Triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives

    Journal of computer-aided molecular design2004journal article

    View DOI
    28 cites

  138. An algorithms to delineate and integrate topological basins in a three-dimensional quantum mechanical density function

    Journal of Computational Chemistry2003journal article

    View DOI
    28 cites

  139. Functional groups expressed as graphs extracted from the Laplacian of the electron density

    International Journal of Quantum Chemistry2003journal article

    View DOI
    28 cites

  140. Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning

    Journal of Chemical Theory and Computation2016journal article

    View DOI
    27 cites

  141. Predicting pKa values in aqueous solution for the guanidine functional group from gas phase ab initio bond lengths

    Molecular Informatics2013journal article

    View DOI
    27 cites

  142. Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+

    2013

    View DOI
    27 cites

  143. Conformational study of the open-chain and furanose structures of d-erythrose and d-threose

    Carbohydrate Research2012journal article

    View DOI
    27 cites

  144. In silico techniques for the identification of bioisosteric replacements for drug design

    Current Topics in Medicinal Chemistry2010journal article

    View DOI
    27 cites

  145. Prediction of the basicities of pyridines in the gas phase and in aqueous solution

    Journal of Chemical Information and Modeling2010journal article

    View DOI
    27 cites

  146. Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields

    Journal of Computational Chemistry2007journal article

    View DOI
    27 cites

  147. FEREBUS: Highly Parallelized Engine for Kriging Training

    Journal of Computational Chemistry2016journal article

    View DOI
    26 cites

  148. The dynamic behavior of a liquid ethanol-water mixture: A perspective from quantum chemical topology

    Physical Chemistry Chemical Physics2011journal article

    View DOI
    26 cites

  149. Long range behavior of high‐rank topological multipole moments

    2007

    View DOI
    26 cites

  150. Computation of relative bond dissociation enthalpies (ΔBDE) of phenolic antioxidants from Quantum Topological Molecular Similarity (QTMS)

    Journal of Physical Chemistry A2006journal article

    View DOI
    26 cites

  151. Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging

    Journal of Chemical Theory and Computation1970journal article

    View DOI
    26 cites

  152. POTENTIAL-ENERGY SURFACES OF SEVERAL VAN-DER-WAALS COMPLEXES MODELED USING DISTRIBUTED MULTIPOLES

    Chemical Physics Letters1970journal article

    View DOI
    26 cites

  153. Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential

    Physical Chemistry Chemical Physics2010journal article

    View DOI
    25 cites

  154. Quantum topological atoms

    2007

    View DOI
    25 cites

  155. The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging

    Theoretical Chemistry Accounts2016journal article

    View DOI
    24 cites

  156. Substituent effects on the stability of para substituted benzyl radicals

    Chemical Physics Letters2006journal article

    View DOI
    24 cites

  157. Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions

    Journal of Chemical Physics2004journal article

    View DOI
    24 cites

  158. Quantitative structure-activity relationships from optimised ab initio bond lengths: Steroid binding affinity and antibacterial activity of nitrofuran derivatives

    Journal of computer-aided molecular design2004journal article

    View DOI
    24 cites

  159. Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

    Journal of Chemical Theory and Computation2019journal article

    View DOI
    23 cites

  160. Prediction of Aqueous pKa Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths

    ACS Omega2018journal article

    View DOI
    23 cites

  161. The hydration of serine: multipole moments versus point charges

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    23 cites

  162. FEREBUS: a high-performance modern Gaussian process regression engine

    Digital Discovery1970journal article

    View DOI
    23 cites

  163. Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging

    Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy1970journal article

    View DOI
    22 cites

  164. On the many‐body nature of intramolecular forces in FFLUX and its implications

    Journal of Computational Chemistry2021journal article

    View DOI
    21 cites

  165. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation

    Molecules2020journal article

    View DOI
    21 cites

  166. Quantum Chemical Topology: Knowledgeable atoms in peptides

    2012

    View DOI
    21 cites

  167. Atomic properties of selected biomolecules: Quantum topological atom types of hydrogen, oxygen, nitrogen and sulfur occurring in natural amino acids and their derivatives

    Chemistry - A European Journal2003journal article

    View DOI
    21 cites

  168. An ab initio study of crystal field effects, part 3: Solid- and gas-phase geometry of formamide, modeling the changes in a peptide group due to hydrogen bonds

    Structural Chemistry1991journal article

    View DOI
    21 cites

  169. MP2-IQA: upscaling the analysis of topologically partitioned electron correlation

    Journal of molecular modeling2018journal article

    View DOI
    20 cites

  170. Solving the Schrödinger equation

    2011book

    20 cites

  171. A Re‐evaluation of Factors Controlling the Nature of Complementary Hydrogen‐Bonded Networks

    ChemPhysChem2019journal article

    View DOI
    19 cites

  172. The AIBLHiCoS Method: Predicting Aqueous p<i>K</i><sub>a</sub> Values from Gas-Phase Equilibrium Bond Lengths

    2016

    View DOI
    19 cites

  173. Prediction of Conformationally Dependent Atomic Multipole Moments in Carbohydrates

    Journal of Computational Chemistry2015journal article

    View DOI
    19 cites

  174. Computational study of mutarotation in erythrose and threose

    2011

    View DOI
    19 cites

  175. Transferability of quantum topological atoms in terms of electrostatic interaction energy

    Journal of Physical Chemistry A2006journal article

    View DOI
    19 cites

  176. Distinguishing Epimers Through Raman Optical Activity

    The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory1970journal article

    View DOI
    19 cites

  177. The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

    ChemPhysChem2017journal article

    View DOI
    18 cites

  178. Incorporation of Local Structure into Kriging Models for the Prediction of Atomistic Properties in the Water Decamer

    Journal of Computational Chemistry2016journal article

    View DOI
    18 cites

  179. Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm

    Journal of Chemical Physics2010journal article

    View DOI
    18 cites

  180. Realistic sampling of amino acid geometries for a multipolar polarizable force field

    Journal of Computational Chemistry1970journal article

    View DOI
    18 cites

  181. Solution Structure of Mannobioses Unravelled by Means of Raman Optical Activity

    ChemPhysChem2019journal article

    View DOI
    17 cites

  182. Characterization of heterocyclic rings through quantum chemical topology

    Journal of Chemical Information and Modeling2013journal article

    View DOI
    17 cites

  183. Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment

    Journal of Computational Chemistry2009journal article

    View DOI
    17 cites

  184. Exploring predictive QSAR models using quantum topological molecular similarity (QTMS) descriptors for toxicity of nitroaromatics to Saccharomyces cerevisiae

    QSAR and Combinatorial Science2008journal article

    View DOI
    17 cites

  185. Preface

    2006

    View DOI
    17 cites

  186. ICHOR: a modern pipeline for producing Gaussian process regression models for atomistic simulations

    Materials Advances1970journal article

    View DOI
    17 cites

  187. Flexible multipole moments in smooth particle mesh Ewald

    The Journal of Chemical Physics2022journal article

    View DOI
    16 cites

  188. Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine

    Theoretical Chemistry Accounts2015journal article

    View DOI
    16 cites

  189. Evaluation of aromatic amines with different purities and different solvent vehicles in the Ames test

    Regulatory Toxicology and Pharmacology1970journal article

    View DOI
    16 cites

  190. Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions

    ACS Omega2023journal article

    View DOI
    15 cites

  191. Linear free energy relationships between a single gas-phase ab initio equilibrium bond length and experimental pKa values in aqueous solution

    ChemPhysChem1970journal article

    View DOI
    15 cites

  192. Metaheuristic optimisation of Gaussian process regression model hyperparameters: insights from FEREBUS

    Artificial Intelligence Chemistry2023journal article

    View DOI
    14 cites

  193. The Relationship between Enzyme Conformational Change, Proton Transfer, and Phosphoryl Transfer in β-Phosphoglucomutase

    ACS Catalysis2021journal article

    View DOI
    14 cites

  194. Transferable atoms: an intra-atomic perspective through the study of homogeneous oligopeptides

    Molecular Physics2016journal article

    View DOI
    14 cites

  195. Where does charge reside in amino acids? The effect of side-chain protonation state on the atomic charges of Asp, Glu, Lys, His and Arg

    2014

    View DOI
    14 cites

  196. Prediction of interaction energies of substituted hydrogen-bonded watson-crick cytosine:Guanine8X base pairs

    Journal of Physical Chemistry B2009journal article

    View DOI
    14 cites

  197. Computational study of substituent effects on the interaction energies of hydrogen-bonded watson-crick cytosine: Guanine base pairs

    Journal of Physical Chemistry B2008journal article

    View DOI
    14 cites

  198. The asymptotic behavior of the dipole and quadrupole moment of a single water molecule from gas phase to large clusters: A QCT analysis

    Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry2008journal article

    View DOI
    14 cites

  199. ABINITIO STUDIES OF CRYSTAL-FIELD EFFECTS IN ACETYLENE

    Acta Chemica Scandinavica. Series A, Physical and Inorganic Chemistry1970journal article

    View DOI
    14 cites

  200. Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

    Journal of Chemical Theory and Computation2023journal article

    View DOI
    13 cites

  201. Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments

    Journal of Chemical Theory and Computation2023journal article

    View DOI
    13 cites

  202. Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation

    Journal of Computational Chemistry2022journal article

    View DOI
    13 cites

  203. Aqueous pKa prediction for tautomerizable compounds using equilibrium bond lengths

    Communications Chemistry2020journal article

    View DOI
    13 cites

  204. The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

    International Journal of Quantum Chemistry2018journal article

    View DOI
    13 cites

  205. Fully analytical integration over the 3D volume bounded by the β sphere in topological atoms

    Journal of Computational Chemistry2018journal article

    View DOI
    13 cites

  206. Rhorix: An interface between quantum chemical topology and the 3D graphics program blender

    Journal of Computational Chemistry2017journal article

    View DOI
    13 cites

  207. Toward amino acid typing for proteins in FFLUX

    Journal of Computational Chemistry2016journal article

    View DOI
    13 cites

  208. Relationship between experimental p<i>K</i><sub>a</sub> values in aqueous solution and a gas phase bond length in bicyclo[2.2.2]octane and cubane carboxylic acids

    2013

    View DOI
    13 cites

  209. Quantum topological QSAR models based on the MOLMAP approach

    Chemical Biology and Drug Design2008journal article

    View DOI
    13 cites

  210. Electronic structure calculations of vitamin E analogues: A model for calculated geometries, hyperfine coupling constants, reaction enthalpies (ΔHr) and relative bond dissociation enthalpies (ΔBDE)

    2007

    View DOI
    13 cites

  211. Multipolar electrostatics based on the Kriging machine learning method: an application to serine

    Journal of molecular modeling1970journal article

    View DOI
    13 cites

  212. A combined BET and IQA–REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    13 cites

  213. Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies

    The Journal of Physical Chemistry A2021journal article

    View DOI
    12 cites

  214. FFLUX: Transferability of polarizable machine‐learned electrostatics in peptide chains

    Journal of Computational Chemistry2017journal article

    View DOI
    12 cites

  215. Quantum Chemical Topology: Bonds and Potentials

    2006

    View DOI
    12 cites

  216. Protonation energies and the Laplacian of the electron density: A critical examination

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    12 cites

  217. Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations

    Journal of Physical Chemistry A2023journal article

    View DOI
    11 cites

  218. Polarizable multipolar electrostatics for cholesterol

    Chemical Physics Letters2016journal article

    View DOI
    11 cites

  219. The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    11 cites

  220. Chemometric modeling of the chromatographic lipophilicity parameter logk0 of ionic liquid cations with ETA and QTMS descriptors

    Journal of Molecular Liquids1970journal article

    View DOI
    11 cites

  221. A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

    Zeitschrift fur Anorganische und Allgemeine Chemie2020journal article

    View DOI
    10 cites

  222. Decomposition of Møller−Plesset Energies within the Quantum 2 Theory of Atoms-in-Molecules

    Journal of Physical Chemistry A2018journal article

    View DOI
    10 cites

  223. The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

    The Journal of Chemical Physics2018journal article

    View DOI
    10 cites

  224. Kriging atomic properties with a variable number of inputs

    The Journal of chemical physics2016journal article

    View DOI
    10 cites

  225. Chapter 6. Quantum Chemical Topology: on Descriptors, Potentials and Fragments

    2012

    View DOI
    10 cites

  226. Polarizability of acetanilide and RDX in the crystal: Effect of molecular geometry

    Chemical Physics2004journal article

    View DOI
    10 cites

  227. Deconvolution of conformational exchange from Raman spectra of aqueous RNA nucleosides

    Communications Chemistry2020journal article

    View DOI
    9 cites

  228. Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

    Journal of Computational Chemistry2019journal article

    View DOI
    9 cites

  229. A water potential based on multipole moments trained by machine learning - Reducing maximum energy errors

    Canadian Journal of Chemistry2010journal article

    View DOI
    9 cites

  230. Molecular similarity and complementarity based on the theory of atoms in molecules

    1995

    View DOI
    9 cites

  231. Toward a simple yet efficient cost function for the optimization of Gaussian process regression model hyperparameters

    AIP Advances2023journal article

    View DOI
    8 cites

  232. Does the Intra‐atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

    ChemistryOpen2019journal article

    View DOI
    8 cites

  233. A Generic Force Field Based on Quantum Chemical Topology

    2011

    View DOI
    8 cites

  234. Developing Quantum Topological Molecular Similarity (QTMS)

    Quantum Biochemistry|Quantum Biochemistry2010book chapter

    View DOI
    8 cites

  235. QUANTUM MOLECULAR SIMILARITY: USE OF ATOMS IN MOLECULES DERIVED QUANTITIES AS QSAR VARIABLES

    2000

    8 cites

  236. Towards an atomistic understanding of polymorphism in molecular solids

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    8 cites

  237. Incorporating Non-Covalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations

    Journal of Chemical Theory and Computation2024journal article

    View DOI
    7 cites

  238. An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors

    Journal of Chemical Information and Modeling2024journal article

    View DOI
    7 cites

  239. <scp>FFLUX</scp> molecular simulations driven by atomic <scp>Gaussian</scp> process regression models

    2024

    View DOI
    7 cites

  240. Accurate Prediction of the Energetics of Weakly Bound Complexes Using the Machine Learning Method Kriging

    Structural Chemistry2017journal article

    View DOI
    7 cites

  241. Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study

    Journal of molecular modeling1970journal article

    View DOI
    7 cites

  242. A Relative Energy Gradient (REG) Study of the Nitrogen Inversion in N-substituted Aziridines

    Chemical Physics Letters2020journal article

    View DOI
    6 cites

  243. A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms

    Journal of Computational Chemistry2018journal article

    View DOI
    6 cites

  244. Thermodynamic and kinetic effects of Lewis acid complexation on a Schiff base present in two tautomeric forms

    Journal of Physical Organic Chemistry2011journal article

    View DOI
    6 cites

  245. Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants

    The Journal of Physical Chemistry A2023journal article

    View DOI
    5 cites

  246. Perspectives from Medicinal Chemistry

    2012

    View DOI
    5 cites

  247. Calculation of the relative acidities and oxidation potentials of para-substituted phenols. A model for α-tocopherol in solution

    2007

    View DOI
    5 cites

  248. Distributed response analysis of conductive behavior in single molecules

    Proceedings of the National Academy of Sciences of the United States of America2002journal article

    View DOI
    5 cites

  249. The Findable, Accessible, Interoperable, Reusable (FAIR) Lite Principles to Ensure Utility of Computational Toxicology Models*

    ALTEX2025journal article

    View DOI
    4 cites

  250. Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation

    The Journal of chemical physics2025journal article

    View DOI
    4 cites

  251. Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms

    The Journal of Physical Chemistry A2024journal article

    View DOI
    4 cites

  252. Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study

    Molecules2024journal article

    View DOI
    4 cites

  253. IQA analysis of the two-particle density matrix: chemical insight and computational efficiency

    2023

    View DOI
    4 cites

  254. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect

    Molecules2022journal article

    View DOI
    4 cites

  255. The influence of water potential in simulation: a catabolite activator protein case study

    Journal of Molecular Modeling2019journal article

    View DOI
    4 cites

  256. On Topological Atoms and Bonds

    2017

    View DOI
    4 cites

  257. The Computational Prediction of Raman and ROA Spectra of Charged Histidine Tautomers in Aqueous Solution

    Physical Chemistry Chemical Physics2016journal article

    View DOI
    4 cites

  258. Towards a Force Field via Quantum Chemical Topology

    2005

    4 cites

  259. LITHIUM HYDROGEN MALEATE DIHYDRATE

    Acta Crystallographica Section C-Crystal Structure Communications1970journal article

    View DOI
    4 cites

  260. Modeling Many-Body Interactions in Water with Gaussian Process Regression

    The Journal of Physical Chemistry A2024journal article

    View DOI
    3 cites

  261. Determining the Factors Accounting for Reaction Selectivity: A Relative Energy Gradient – Interacting Quantum Atoms and Natural Bonding Orbitals Study

    2024

    View DOI
    3 cites

  262. Calibration of uncertainty in the active learning of machine learning force fields

    Machine Learning: Science and Technology2023journal article

    View DOI
    3 cites

  263. REG-MULTI: Lifting the Veil on Electrostatic Interactions

    Advances in Quantum Chemistry2023book chapter

    View DOI
    3 cites

  264. The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study

    Pharmaceuticals2022journal article

    View DOI
    3 cites

  265. pKa prediction from ab initio calculations

    2019

    View DOI
    3 cites

  266. Atoms in Molecules and Population Analysis

    2009

    View DOI
    3 cites

  267. “Chemical Bonding and Molecular Geometry”: Comments on a Book Review

    2003

    View DOI
    3 cites

  268. ichor: A Python library for computational chemistry data management and machine learning force field development

    2024preprint

    View DOI
    2 cites

  269. Aza-Michael Addition in Explicit Solvent: A Relative Energy Gradient – Interacting Quantum Atoms Study

    ChemPhysChem2023journal article

    View DOI
    2 cites

  270. Enhancing Carbon Acid pKa Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values

    Molecules2021journal article

    View DOI
    2 cites

  271. Chapter 15 A quantitative structure-activity relationship of 1,4-dihydropyridine calcium channel blockers with electronic descriptors produced by quantum chemical topology

    2007

    View DOI
    2 cites

  272. Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine‐learned force field FFLUX

    2024preprint

    View DOI
    1 cites

  273. Section Introduction: The Analysis of Chemical Bonding and the Interpretation of Wave Functions‘Are we there yet?’

    2023

    View DOI
    1 cites

  274. Application of the FFLUX Force Field to Molecular Crystals:A Study of Formamide

    2023preprint

    View DOI
    1 cites

  275. ICHOR: A Modern Pipeline for Producing Gaussian Process Regression Models for Atomistic Simulations

    2022preprint

    View DOI
    1 cites

  276. Application of quantum chemical topology force field FFLUXto condensed matter simulations: liquid water

    2022preprint

    View DOI
    1 cites

  277. Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

    2019preprint

    View DOI
    1 cites

  278. The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

    2019preprint

    View DOI
    1 cites

  279. Experiment Stands Corrected: Accurate Prediction of the Aqueous pKa Values of Sulfonamide Drugs Using Equilibrium Bond Lengths

    Chemical Science2019preprint

    View DOI
    1 cites

  280. Correction: Substituent effects on the basicity (pK<sub>a</sub>) of aryl guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths

    2017

    View DOI
    1 cites

  281. Characterising Heterocyclic Rings Through Quantum Chemical Topology

    2014

    View DOI
    1 cites

  282. Polarisable multipolar electrostatics from the machine learning method Kriging: An application to alanine

    Theoretical Chemistry Accounts2012journal article

    View DOI
    1 cites

  283. Chemical Modelling

    2007

    View DOI
    1 cites

  284. Deciphering Chemical Environments in Conformational Datasets Using an IQA Band-matching Protocol

    2026preprint

    View DOI
    0 cites

  285. On the Transferability of pure Electron Correlation of Quantum Topologically defined Molecular Fragments at the CCSD(T) level

    Structural Chemistry2026journal article

    View DOI
    0 cites

  286. Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature

    Communications Chemistry2026journal article

    View DOI
    0 cites

  287. How to Embrace the Quantum Topological Atom

    Handbook of electronic structure methods and applications2026book chapter

    0 cites

  288. CHQuant: A Protocol for Quantifying Conformational Sampling with Convex Hulls

    Journal of Chemical Theory and Computation2026journal article

    View DOI
    0 cites

  289. List of contributors

    2026

    View DOI
    0 cites

  290. On the Transferability of purOn the Transferability of pure Electron Correlation of Quantum Topologically defined Molecular Fragments at the CCSD(T) level

    2025

    View DOI
    0 cites

  291. Quantum Mechanics and Human Dynamics

    Pure and Applied Chemistry2025journal article

    View DOI
    0 cites

  292. CHQuant: A Protocol for Quantifying Conformational Sampling with Convex Hulls

    2025preprint

    View DOI
    0 cites

  293. Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature

    2025preprint

    View DOI
    0 cites

  294. Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches

    Journal of Chemical Theory and Computation2025journal article

    View DOI
    0 cites

  295. The Findable, Accessible, Interoperable, Reusable (FAIR) Lite Principles to ensure utility of computational toxicology models_suppl1

    2025

    View DOI
    0 cites

  296. A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field

    2024

    View DOI
    0 cites

  297. Towards Gaussian Process Regression modelling of a Urea Force Field

    The Journal of Physical Chemistry A2024journal article

    View DOI
    0 cites

  298. An Interacting Quantum Atoms and Multipolar Electrostatics Study of XH…π Interactions

    ACS Omega2023journal article

    View DOI
    0 cites

  299. How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach

    Journal of Chemical Information and Modeling2023journal article

    View DOI
    0 cites

  300. Binding Energy Partition of Promising IRAK‐4 Inhibitor (Zimlovisertib) for the Treatment of COVID‐19 Pneumonia

    ChemPhysChem2022journal article

    View DOI
    0 cites

  301. Front Cover: Binding Energy Partition of Promising IRAK‐4 Inhibitor (Zimlovisertib) for the Treatment of COVID‐19 Pneumonia (ChemPhysChem 24/2022)

    ChemPhysChem2022journal article

    View DOI
    0 cites

  302. DL_FFLUX: a parallel, quantum chemical topology force field

    Journal of Chemical Theory and Computation2021preprint

    View DOI
    0 cites

  303. Towards an Atomistic Understanding of Polymorphism in Molecular Solids

    2021preprint

    View DOI
    0 cites

  304. Electrostatics explains the reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative

    2021

    0 cites

  305. Creating Gaussian Process Regression Models for Molecular Simulations Using Adaptive Sampling

    Journal of Chemical Physics2020preprint

    View DOI
    0 cites

  306. Cover Feature: Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study (ChemPhysChem 15/2019)

    2019

    View DOI
    0 cites

  307. Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

    2019preprint

    View DOI
    0 cites

  308. Front Cover: Does the Intra‐Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy? (ChemistryOpen 5/2019)

    ChemistryOpen2019journal article

    View DOI
    0 cites

  309. Cover Feature: A Re‐evaluation of Factors Controlling the Nature of Complementary Hydrogen‐Bonded Networks (ChemPhysChem 4/2019)

    ChemPhysChem2019journal article

    View DOI
    0 cites

  310. Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

    Molecular Simulation2018journal article

    View DOI
    0 cites

  311. Cover Feature: The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters (ChemPhysChem 23/2017)

    ChemPhysChem2017journal article

    View DOI
    0 cites

  312. The AIBLHiCoS method

    Journal of Chemical Information and Modeling2016journal article

    0 cites

  313. Transferable Atoms: The Topological Energy Partitioning (TEP) Perspective

    Theoretical Chemistry Group Graduate Student Meeting, The University of Manchester, 22/04/152015conference poster

    0 cites

  314. QUANTUM CHEMICAL TOPOLOGY: PREDICTION AND INTERPRETATION OF DNA BASE-PAIRS

    2015

    0 cites

  315. Methodology Matters

    International Innovation2013journal article

    0 cites

  316. Quantum Chemical Topology in Drug Design

    2012

    0 cites

  317. Models for Bonding in Chemistry by V. Magnasco. Book Review

    Chemistry World2011journal article

    0 cites

  318. Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index

    Journal of Physical Chemistry A2006journal article

    View DOI
    0 cites

  319. High-speed calculation of AIM charges through the electronegativity equalization method

    Journal of Physical Chemistry A2004journal article

    View DOI
    0 cites

  320. Distributed Response Analysis of the Water Dimer

    2001

    View DOI
    0 cites

  321. Molecular Atoms compute the future of chemistry

    Scientific Computing World1999journal article

    0 cites

  322. The polarizabilities of halide ions in crystals

    Journal of Physics: Condensed Matter1997journal article

    View DOI
    0 cites

  323. FORMULAS FOR THE FIRST AND 2ND DERIVATIVES OF ANISOTROPIC POTENTIALS WITH RESPECT TO GEOMETRICAL PARAMETERS (VOL 82, PG 411, 1994)

    1995

    0 cites

  324. Polarisation Induced Hydrogen Shifts in Lithium Hydrogen Maleate

    1988

    0 cites

  325. Revitalizing the concept of bond order through delocalization measures in real space

    Chemical Science1970journal article

    View DOI
    0 cites

  326. On Topological Atoms and Bonds

    Intermolecular Interactions in Crystals1970book chapter

    0 cites

  327. On Quantum Chemical Topology

    Applications of Topological Methods in Molecular Chemistry1970book chapter

    0 cites

  328. Six questions on topology in theoretical chemistry

    Computational and Theoretical Chemistry1970journal article

    0 cites

  329. Where does charge reside in amino acids? The effect of side-chain protonation state on the atomic charges of Asp, Glu, Lys, His and Arg

    Computational and Theoretical Chemistry1970journal article

    0 cites

  330. A Novel Interpretation Of The Rotation Barrier In Biphenyl: Are Textbooks Misleading?

    odeling cellular life: From single molecules to cellular function, CECAM-HQ-EPFL, Lausanne, Switzerland, 19/08/131970conference poster

    0 cites

  331. Characterising Heterocyclic Rings Through Quantum Chemical Topology

    Topics in Heterocyclic Chemistry 38,1970book chapter

    0 cites

  332. The QTAIM Perspective of Chemical Bonding

    The Nature of the Chemical Bond Revisited1970book chapter

    0 cites

  333. Relationship between gas phase bond lengths in bicyclo[2,2,2]octane and cubane carboxylic acids and experimental pKa values in aqueous solution

    J.Phys.Org.Chem.1970journal article

    0 cites

  334. Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+

    Physical Chemistry Chemical Physics1970journal article

    0 cites

  335. A generic force field based on Quantum Chemical Topology

    Modern Charge Density Analysis1970book chapter

    0 cites

  336. Perspectives from Medicinal Chemistry

    Bioisosteres in Medicinal Chemistry1970book chapter

    0 cites

  337. Quantum Chemical Topology in Drug Design

    RSC Drug Discovery Series No. 20: Drug Design Strategies.1970book chapter

    0 cites

  338. Quantum Chemical Topology: Knowledgeable Atoms in Peptides

    AIP Conference Proceedings1970journal article

    0 cites

  339. Atomis in Molecules and Population Analysis

    Chemical Reactivity Theory. A Density Functional View1970book chapter

    0 cites

  340. Book Review 'Molecular Aggregation. 19th IUCr Monograph on Crystallography' by A. Gavezzotti.

    Crystallography Reviews1970journal article

    View DOI
    0 cites

  341. A Quantitative Structure-Activity Relationship of 1,4-Dihydropyridine Calcium Channel Blockers with Electronic Descriptors produced by Quantum Chemical Topology

    Theoretical Aspects of Chemical Reactivity.1970book chapter

    0 cites

  342. A polarisable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer.

    Int.J.Quant.Chem.1970journal article

    0 cites

  343. Electronic structure calculations of Vitamin E analogues: A model for calculated geometries, hyperfine coupling constants, reaction enthalpies (ΔHr) and relativebond dissociation enthalpies (ΔBDE).

    J.Mol.Struct (THEOCHEM)1970journal article

    0 cites

  344. Long range behaviour of high-rank topological multipole moments

    J.Comp.Chem.1970journal article

    0 cites

  345. Preface

    Faraday Discussions1970journal article

    0 cites

  346. Visualisation and integration of quantum topological atoms by spatial discretisation into finite elements.

    J.Comp.Chem.1970journal article

    0 cites

  347. "Quantum Leaps" Book review

    Chemistry & Industry1970journal article

    0 cites

  348. Towards a Force Field via Quantum Chemical Topology

    Lecture Series on Computer and Computational Sciences1970journal article

    0 cites

  349. Design and quantification of a nanoscale field effect transistor: Distributed response analysis for investigating conductive behaviour

    Materials Research Society Symposium - Proceedings|Mater Res Soc Symp Proc1970book chapter

    0 cites

  350. Quantum topological Atoms

    Royal Society of Chemistry Specialist Periodical Report1970book chapter

    0 cites

  351. Chemical Bonding and Molecular Geometry from Lewis to Electron Densities

    1970book

    0 cites

  352. Distributed Response Analysis of the Water Dimer

    Nonlinear Optics for the Information Society1970book chapter

    0 cites

  353. Atoms in Molecules

    Specialist Periodical Report1970book chapter

    0 cites

  354. Atoms in Molecules. An Introduction

    1970book

    0 cites

  355. Quantum molecular similarity: Use of atoms in molecules derived quantities as QSAR variables

    European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000|Eur. Congr. Comput. Methods Appl. Sci. Eng., ECCOMAS1970conference paper

    0 cites

  356. Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUX

    Physical Chemistry Chemical Physics1970journal article

    View DOI
    0 cites

  357. FORMULAS FOR THE FIRST AND 2ND DERIVATIVES OF ANISOTROPIC POTENTIALS WITH RESPECT TO GEOMETRICAL PARAMETERS (VOL 82, PG 411, 1994)

    MOLECULAR PHYSICS1970journal article

    0 cites

  358. Molecular Similarity and Complementarity based on the Theory of Atoms in Molecules

    Molecular Similarity in Drug Design1970book chapter

    0 cites

  359. ON THE POLARIZABILITIES OF THE DOUBLY-CHARGED IONS OF GROUP IIB

    MOLECULAR PHYSICS1970journal article

    View DOI
    0 cites

  360. The influence of improved dipole-quadrupole dispersion coefficients on the predicted cohesion of ionic oxides

    Journal of Physics: Condensed Matter1970journal article

    View DOI
    0 cites

  361. Theoretical definition of a functional group and the molecular orbital paradigm

    Angewandte Chemie - International Edition1970journal article

    View DOI
    0 cites

  362. STRUCTURES OF CUBIC AND ORTHORHOMBIC PHASES OF ACETYLENE BY SINGLE-CRYSTAL NEUTRON-DIFFRACTION (ACTA CRYST, VOL B49, PG 145, 1993)

    Acta Crystallographica Section B-Structural Science1970journal article

    View DOI
    0 cites

  363. The Heptadecagon : A curious Object....

    Mathematical Education1970journal article

    0 cites

  364. Polarisation Induced Hydrogen Shifts in Lithium Hydrogen Maleate

    Zeitschrift fuer Kristallographie1970other

    0 cites

  365. Electrostatics explains the reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative

    The Journal of Physical Chemistry A1970journal article

    0 cites