Quantum crystallography and the use of kernel projector matrices, Int J Quantum Chem, Quantum Chem Symp, vol.29, pp.372-384, 1995. ,
Quantum crystallography, Chem Sci, vol.8, pp.4159-4176, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-02196481
Quantum Crystallography: Current Developments and Future Perspectives, Chem Eur J, vol.24, pp.10881-10905, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-01819260
Early days of quantum crystallography: A personal account, J Comput Chem, vol.39, pp.1029-1037, 2017. ,
Quantum crystallography: A perspective, J Comput Chem, vol.39, pp.1021-1028, 2017. ,
A path through Quantum Crystallography, Struct Chem, vol.28, pp.1279-1283, 2017. ,
Quantum chemical methods in charge density studies from X-ray diffraction data, Russ Chem Rev, vol.88, pp.677-716, 2019. ,
Die Plancksche Theorie der Strahlung und die Theorie der spezifischen Wärme, Ann Physik, vol.327, pp.180-190, 1907. ,
A general structure factor formalism for interpreting accurate X-ray and neutron diffraction data, Proc R Soc Lond A, vol.298, pp.255-263, 1967. ,
On the information about deformations of the atoms in X-ray diffraction data, 1968. ,
, Acta Crystallogr, Sect A, vol.24, pp.379-390
Difference densities by least-squares refinement: fumaramic acid, Acta Crystallogr, Sect B, vol.27, pp.769-781, 1971. ,
Electron population analysis with rigid pseudoatoms, Acta Crystallogr, Sect A, vol.32, pp.565-574, 1976. ,
Testing aspherical atom refinements on small-molecule data sets, Acta Crystallogr, Sect A, vol.34, pp.909-921, 1978. ,
Reduced Density Matrices in Quantum Chemistry, 1976. ,
X-ray structure refinement using aspherical atomic density functions obtained from quantum mechanical calculations, Acta Crystallogr, Sect A, vol.64, pp.383-393, 2008. ,
, Hirshfeld Atom Refinement. IUCrJ, vol.1, pp.361-379, 2014.
Hirshfeld atom refinement for modeling strong hydrogen bonds, Acta Crystallogr, Sect A, vol.70, pp.483-498, 2014. ,
Quantum crystallographic charge density of urea, IUCrJ, vol.3, pp.237-246, 2016. ,
Hydrogen atoms can be located accurately and precisely by x-ray crystallography, Sci Adv, vol.2, p.1600192, 2016. ,
Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2, IUCrJ, vol.5, pp.32-44, 2018. ,
Wave Function for Beryllium from X-Ray Diffraction Data, Phys Rev Lett, vol.80, pp.798-801, 1998. ,
Wavefunctions Derived from Experiment. I. Motivation and Theory, Acta Crystallogr, Sect A, vol.57, pp.76-86, 2001. ,
Wavefunctions Derived from Experiment. II. A Wavefunction for Oxalic Acid Dihydrate, Acta Crystallogr, Sect A, vol.57, pp.87-100, 2001. ,
, , 2002.
, Topological Analysis of Crystal Fragments, Acta Crystallogr, Sect A, vol.58, pp.232-243
Wavefunctions Derived from Experiment. IV. Investigation of the Crystal Environment of Ammonia, Acta Crystallogr, Sect A, vol.58, 2002. ,
Wavefunctions Derived from Experiment. V. Investigation of Electron Densities, Electrostatic Potentials, and Electron Localization Functions for Noncentrosymmetric Crystals, J Comput Chem, vol.24, pp.470-483, 2003. ,
Using Wave functions to Get More Information Out of Diffraction Experiments, Modern Charge-Density Analysis, pp.213-257, 2012. ,
XVII. Spatial Partitioning of Charge Density, Isr J Chem, vol.16, pp.198-201, 1977. ,
Bonded-Atom Fragments for Describing Molecular Charge Densities, Theor Chim Acta, vol.44, pp.129-138, 1977. ,
Chemical properties form the promolecule, J Phys Chem, vol.90, pp.2020-2027, 1986. ,
Roothaan-Hartree-Fock atomic wave functions: Basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms, Z ?54, At Data Nucl Data Tables, vol.14, pp.177-478, 1974. ,
Improved Roothaan-Hartree-Fock wavefunctions for isoelectronic series of the atoms He to Ne, J Phys B, vol.28, pp.3113-3121, 1993. ,
A multicenter numerical integration scheme for polyatomic molecules, J Chem Phys, vol.88, pp.2547-2553, 1988. ,
Accurate Coulomb-fitting basis sets for H to Rn, Phys Chem Chem Phys, vol.8, pp.1057-1065, 2006. ,
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency, J Chem Phys, vol.130, p.154107, 2009. ,
Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism, Acta Crystallogr, Sect A, vol.58, pp.464-472, 2002. ,
, Theoretical Databank of, 2007.
, Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules, J Chem Theory Comput, vol.3, pp.232-247
Electron population analysis of accurate diffraction data. I. Formalisms and restrictions, Acta Crystallogr, Sect A, vol.27, pp.248-256, 1971. ,
Generalized X-ray scattering factors, J Chem Phys, vol.51, pp.4569-4577, 1969. ,
X-ray analysis of wavefunctions by the least-squares method incorporating orthonormality. I. General formalism, Acta Crystallogr, Sect A, vol.44, pp.1002-1008, 1988. ,
Validation of convolution approximation to the thermal-average electron density, J Math Chem, vol.53, pp.250-259, 2015. ,
X-ray scattering by aggregates of bonded atoms. III. The bond scattering factor: simple methods of approximation in the general case, Acta Crystallogr, Sect A, vol.6, pp.631-637, 1953. ,
Fourier transforms of Gaussian orbital products, Acta Crystallogr, Sect A, vol.6, pp.631-637, 1978. ,
Efficient evaluation of X-ray Scattering Integrals of Cartesian Gaussian-Type Functions, Acta Crystallogr, Sect A, vol.42, pp.257-261, 1986. ,
Ab initio calculation of molecular diffraction, J Chem Theory Comput, vol.10, pp.4911-4920, 2014. ,
Ab-initio calculation of total x-ray scattering from molecules, J Chem Theory Comput, vol.15, pp.2836-2846, 2019. ,
Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction, J Phys Chem A, vol.123, pp.3395-3406, 2019. ,
Fourier transform of property densities with Gaussain functions, Chem Phys Lett, vol.230, pp.228-230, 1994. ,
One-and two-electron integrals over cartesian gaussian functions, J Comput Phys, vol.26, pp.218-231, 1978. ,
Tonto: A Fortran Based Object-Oriented System for Quantum Chemistry and Crystallography, Computational Science -ICCS 2003, pp.142-151, 2003. ,
On the use of the Obara-Saika recurrence relations for the computation of structure factors in quantum crystallography, Acta Crystallogr, Sect A, vol.76, pp.172-179, 2020. ,
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions, J Chem Phys, vol.84, pp.3963-3974, 1986. ,
General recurrence formulas for molecular integrals over Cartesian Gaussian functions, J Chem Phys, vol.89, pp.1540-1559, 1988. ,
A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials, Phys Chem Chem Phys, vol.8, pp.3072-3077, 2006. ,
A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations, J Chem Phys, vol.89, pp.5777-5786, 1988. ,
Molecular Orbitals Strictly Localized on Small Molecular Fragments from X-ray Diffraction Data, J Phys Chem Lett, vol.4, pp.1093-1099, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-02196463
X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique, J Chem Theory Comput, vol.9, pp.3004-3019, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-02196464
Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density, Acta Crystallogr, Sect A, vol.70, pp.532-551, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-02196465
X-Ray Constrained Wave Functions: Fundamentals and Effects of the Molecular Orbitals Localization, Adv Quantum Chem, vol.73, pp.333-362, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-02196473
A first-prototype multi-determinant X-ray constrained wavefunction approach: the Xray constrained extremely localized molecular orbital-valence bond method, Acta Crystallogr, Sect A, vol.73, pp.312-316, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-02196483
Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling, Acta Crystallogr, Sect B, vol.73, pp.584-597, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-02196486
X-ray constrained Spin-Coupled wavefunction: a new tool to extract chemical information from X-ray diffraction data, Chem Eur J, vol.24, pp.15507-15511, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-02196487
X-ray constrained spin-coupled technique: theoretical details and further assessment of the method, Acta Crystallogr, Sect A, vol.75, pp.778-797, 2019. ,
URL : https://hal.archives-ouvertes.fr/hal-02324008
Neubestimmung der Ladungsdichte und topologische Analyse von ?-Diboran bei 94K, Z Anorg Allg Chem, vol.630, pp.1313-1316, 2004. ,
Tetrahydroborato)bis(triphenylphosphine)copper(I): A redetermination at 90 K, Acta Cryst. E, vol.61, pp.242-243, 2005. ,
Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis, 2018. ,
, Aust J Chem, vol.71, pp.227-237
OLEX2: a complete structure solution, refinement and analysis program, J Appl Cryst, vol.42, pp.339-341, 2009. ,
Quantum-mechanical condensed matter simulations with CRYSTAL, WIREs Comput Mol Sci, vol.8, p.1360, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-01722766
Wannier-function-based ab initio Hartree-Fock approach extended to polymers: Applications to the LiH chain and trans-polyacetylene, Phys Rev B, vol.58, pp.4325-4334, 1998. ,
On the use of local basis sets for localized molecular orbitals, 1980. ,
, Theoret Chim Acta, vol.57, pp.169-178
Maximally localized Wannier functions: Theory and applications, Rev Mod Phys, vol.84, pp.1419-1475, 2012. ,
Methods and software for diffuse X-ray scattering from protein crystals, Methods Mol Biol, vol.544, pp.269-279, 2009. ,
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys Rev B, vol.54, pp.11169-11186, 1996. ,
Study of the picture change error at the 2nd order Douglas Kroll Hess level of theory. Electron and spin density and structure factors of the, 2012. ,
, Bis[bis(methoxycarbimido) aminato] copper (II) complex, Chem Phys, vol.395, pp.44-53
Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth, J Phys Chem A, vol.120, pp.6650-6669, 2016. ,
Relativistic Quantum Crystallography of Diphenyl and Dicyano Mercury. Theoretical Structure Factors and Hirshfeld Atom Refinement, Acta Cryst. A, vol.75, pp.705-717, 2019. ,
Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy, J Phys Chem Lett, vol.10, pp.6973-6982, 2019. ,
URL : https://hal.archives-ouvertes.fr/hal-02324019
Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks, J Phys Chem A, vol.122, pp.8965-8981, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-01532026
Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability, J Chem Theory Comput, vol.12, pp.1068-1081, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01532026
NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems, J Chem Theory Comput, vol.15, pp.6456-6470, 2019. ,
URL : https://hal.archives-ouvertes.fr/hal-02324015
A low-temperature (23 K) study of L-alanine, J Phys Chem, vol.92, pp.966-973, 1988. ,
WinGX suite for small-molecule single-crystal crystallography, J Appl Cryst, vol.32, pp.837-838, 1999. ,
lamaGOET: an interface for quantum crystallography. In preparation for, J Appl Cryst, 2019. ,
Semiempirical GGA-type density functional constructed with a long-range dispersion correction, J Comput Chem, vol.27, pp.1787-1799, 2006. ,
, , 2012.
, The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X-ray Diffraction Data, Angew Chem, Int Ed, vol.51, pp.6776-6779
Validation of X-ray Wavefunction Refinement, ChemPhysChem, vol.18, pp.3334-3351, 2017. ,
Crystallographic Refinement using Non-Spherical Form Factors in olex2.refine. Under revision in, J Appl Cryst, 2019. ,
Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogenbonded molecular crystal, J Mol Struct, vol.1209, p.127934, 2020. ,
URL : https://hal.archives-ouvertes.fr/hal-02488688
Powder Diffraction, Rep Prog Phys, vol.59, pp.131-234, 1996. ,
Line profiles of neutron powder-diffraction peaks for structure refinement, Acta Cryst, vol.22, pp.151-152, 1967. ,
Accurate charge densities from powder X-ray diffraction-a new version of the Aarhus vacuum imaging-plate diffractometer, Acta Cryst, vol.73, pp.521-530, 2017. ,
Experimental determination of core electron deformation in diamond, Acta Cryst. A, vol.70, pp.39-48, 2014. ,
Synchrotron powder diffraction of silicon: high-quality structure factors and electron density, Acta Cryst. A, vol.72, pp.28-35, 2016. ,
Multipole electron densities and atomic displacement parameters in urea from accurate powder X-ray diffraction, 2019. ,
, Acta Cryst. A, vol.75, pp.600-609
The Crystal Structure and Molecular Thermal Motion of Urea at 12, 60 and 123 K from Neutron Diffraction, Acta Cryst. B, vol.40, pp.300-306, 1984. ,
Determination of the electron density matrix from x-ray diffraction data, Phys Rev Lett, vol.29, pp.1363-1366, 1972. ,
Methods for obtaining an electron density matrix from X-ray diffraction data, Int J Quantum Chem: Quantum Chem Symp, vol.7, pp.505-514, 1973. ,
Idempotent density matrices for correlated systems from x-raydiffraction structure factors, Phys Rev B, vol.24, pp.7018-7024, 1981. ,
Quantum model of coherent X-ray diffraction: Extension to Bloch orbitals, Int J Quantum Chem, vol.24, pp.113-126, 1983. ,
Wavefunctions Derived by Quantum Modeling of the Electron Density from Coherent X-Ray Diffraction: Beryllium Metal, Phys Rev Lett, vol.55, pp.622-625, 1985. ,
X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework, Acta Crystallogr, Sect A, vol.74, pp.345-356, 2018. ,
A new orbital-based model for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone, Phys Chem Chem Phys, vol.7, pp.1772-1778, 2005. ,
Novel Properties form Experimental Charge Densities: An Application to the Zwitterionic Neurotransmitter Taurine, Chem Eur J, vol.12, pp.7603-7614, 2006. ,
Joint refinement of a local wave-function model from Compton and Bragg scattering data, Phys Rev B, vol.63, p.235115, 2001. ,
URL : https://hal.archives-ouvertes.fr/hal-02270610
Complementarity at work: refining a quantum model from different data sets, J Phys Chem Sol, vol.65, pp.2017-2023, 2004. ,
Determination of a one-electron reduced density matrix using a coupled pseudoatom model and a set of complementary scattering data, Acta Crystallogr, Sect A, vol.63, pp.234-238, 2007. ,
Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data, J Chem Phys, vol.148, p.164106, 2018. ,
Hohenberg-Kohn Theorem for Nonlocal Potentials, Phys Rev B, vol.12, pp.2111-2120, 1975. ,
Structure of Fermion Density Matrices, Rev Mod Phys, vol.36, pp.668-686, 1963. ,
One-Electron Properties as Variational Parameters, J Chem Phys, vol.65, pp.619-622, 1976. ,
X-ray Constrained Unrestricted Hartree?Fock and Douglas?Kroll?Hess Wavefunctions, Acta Crystallogr, Sect A, vol.66, pp.78-92, 2010. ,
Atoms in Molecules: A Quantum Theory, 1990. ,
A simple measure of electron localization in atomic and molecular systems, J Chem Phys, vol.92, pp.5397-5403, 1990. ,
A measure of electron localizability, Int J Quantum Chem, vol.97, pp.651-658, 2004. ,
Direct space decomposition of ELI-D: Interplay of charge density and pair-volume function for different bonding situations, J Phys Chem A, vol.112, pp.9814-9828, 2008. ,
Chemical content of the kinetic energy density, J Mol Struct (Theochem), vol.527, pp.51-61, 2000. ,
Natural Bond Orbitals and Extensions of Localized Bonding Concepts, 2001. ,
, Chem Educ Res Pract, vol.2, pp.91-104
Natural Resonance theory. I. General Formalism, J Comput Chem, vol.19, pp.593-609, 1998. ,
Electron localization functions obtained from X-ray constrained, 2004. ,
, Hartree-Fock wavefunctions for molecular crystals of ammonia, urea and alloxan, Acta Crystallogr, Sect A, vol.60, pp.111-119
The Electron Localizability Indicator from X-Ray Diffraction Data -A First Application to a Series of Epoxide Derivatives, Chem Eur J, vol.16, pp.12818-12821, 2010. ,
Reactivity Differences between ?,?-Unsaturated Carbonyls and Hydrazones Investigated by Experimental and Theoretical Electron Density and Electron Localizability Analyses, J Phys Chem A, vol.115, pp.12715-12732, 2011. ,
A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides HnXOH, Chem Eur J, vol.24, pp.6248-6261, 2018. ,
MolISo -a program for colour-mapped iso-surfaces, J Appl Crystallogr, vol.39, pp.901-904, 2006. ,
Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding, J Mol Struct (THEOCHEM), vol.632, pp.157-172, 2003. ,
A Novel Approach to Relax Extremely Localized Molecular Orbitals: the Extremely Localized Molecular Orbital-Valence Bond Method, Theor Chem Acc, vol.112, pp.254-262, 2004. ,
URL : https://hal.archives-ouvertes.fr/hal-02196446
Optimal Virtual Orbitals to Relax Wavefunctions Built Up with Transferred Extremely Localized Molecular Orbitals, J Comput Chem, vol.26, pp.827-835, 2005. ,
A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation, Chem Phys Lett, vol.415, pp.256-260, 2005. ,
URL : https://hal.archives-ouvertes.fr/hal-02196451
Extremely Localized Molecular Orbitals: Theory and Applications, Theor Chem Acc, vol.117, pp.685-698, 2007. ,
URL : https://hal.archives-ouvertes.fr/hal-02196453
DENPOL: A new program to determine electron densities of polypeptides using extremely localized molecular orbitals, J Mol Struct (THEOCHEM), vol.898, pp.8-16, 2009. ,
URL : https://hal.archives-ouvertes.fr/hal-02196456
Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability, J Chem Theory Comput, vol.12, pp.1052-1067, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01532026
The electronic structure of conjugated systems, IV. Proc R Soc London A, vol.201, pp.196-209, 1950. ,
Putting pressure on aromaticity along with in situ experimental electron density of a molecular crystal, Nat Commun, vol.7, p.10901, 2016. ,
Applications of Spin-Coupled Valence Bond Theory, Chem Rev, vol.91, pp.929-964, 1991. ,
The electronic structure of the benzene molecule, Nature, vol.323, pp.699-701, 1986. ,
The GAMESS-UK Electronic Structure Package: Algorithms, Developments and Applications, Mol Phys, vol.103, pp.719-747, 2005. ,
Expansion of the spin-coupled wavefunction in Slater determinants, Theor Chim Acta, vol.85, pp.261-270, 1993. ,
Maximization by quadratic hill climbing, Econometrica, vol.34, pp.541-551, 1966. ,
Are intramolecular dynamic electron correlation effects detectable in X-ray diffraction experiments on molecular crystals?, Acta Crystallogr, Sect A, vol.63, pp.135-145, 2007. ,
Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?, IUCrJ, vol.4, pp.136-146, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-02196479
The Effects of Electron Correlation and Polarization Extracted from Experimental X-ray Diffraction Data, 2019. ,
Modeling Electron Density Distributions from X-Ray Diffraction to Derive Optical Properties: Constrained Wavefunction Versus Multipole Refinement, J Chem Phys, vol.139, p.64108, 2013. ,
Effective Molecular Polarizabilities and Crystal Refractive Indices Estimated from X-Ray Diffraction Data, J Chem Phys, vol.125, p.174505, 2006. ,
,
Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data, Acta Crystallogr, Sect A, vol.68, pp.675-686, 2012. ,
First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments, IUCrJ, vol.1, pp.194-199, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-01225117
When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical, Acta Crystallogr, Sect B, vol.73, pp.544-549, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-02196484
Insights on Spin Polarization through the Spin Density Source Function, Chem Sci, vol.6, pp.3845-3852, 2015. ,
Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function, Acta Crystallogr, Sect B, vol.73, pp.565-583, 2017. ,
Spin density accuracy and distribution in azido Cu(II) complexes: a source function analysis, J Comput Chem, vol.39, pp.587-603, 2018. ,
A definition for the covalent and ionic bond index in a molecule, Theor Chem Acc, vol.119, pp.275-290, 2008. ,
Bond lengths in organic and metal-organic compounds revisited: X-H bond lengths from neutron diffraction data, Acta Crystallogr, Sect B, vol.66, pp.380-386, 2010. ,
Comparison of different strategies for modelling hydrogen atoms in charge density analyses, Acta Crystallogr, Sect B, vol.75, pp.434-441, 2019. ,
SHADE web server for estimation of hydrogen anisotropic displacement parameters, J Appl Crystallogr, vol.39, pp.757-758, 2006. ,
Estimating temperature-dependent anisotropic hydrogen displacements with the Invariom database and a new segmented rigid-body analysis program, J Appl Crystallogr, vol.48, pp.1785-1793, 2015. ,
The Generalized Invariom Database (GID), Acta Crystallogr, Sect B, vol.69, pp.91-104, 2013. ,
PEANUT: computer graphics program to represent atomic displacement parameters, J Mol Graph, vol.8, pp.214-220, 1990. ,
Exploring the rare S-H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid, Acta Crystallogr, Sect B, vol.73, pp.626-633, 2017. ,
Predicting the position of the hydrogen atom in the short intramolecular hydrogen bond of the hydrogen maleate anion from geometric correlations, Cryst Growth Des, vol.17, pp.3812-3825, 2017. ,
Obtaining hydrogen atom parameters from X-ray data: Hirshfeld atom refinement of hydrogen atoms in bridging positions, 2019. ,
Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism, Angew Chem Int Ed, vol.58, pp.10255-10259, 2019. ,
,
Experimental insights into the electronic nature, spectral features, and role of entropy in short CH3···CH3 hydrophobic interactions, J Phys Chem Lett, vol.10, pp.7224-7229, 2019. ,
Dynamics and thermodynamics of crystalline polymorphs. 3. ?-glycine, analysis of variable-temperature atomic displacement parameters, and comparison of polymorph stabilities, J Phys Chem A, vol.118, pp.9951-9959, 2014. ,
X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems, IUCrJ, vol.6, pp.558-571, 2019. ,
Refractive indices for molecular crystals from the response of X-ray constrained Hartree-Fock wavefunctions, Phys Chem Chem Phys, vol.11, pp.7209-7218, 2009. ,
Molecular origins of nonlinear optical activity in zinc tris(thiourea)sulfate revealed by high-resolution x-ray diffraction data and ab initio calculations, Phys Rev B, vol.88, p.184105, 2013. ,
Revisiting a historical concept by using quantum crystallography: Are phosphate, sulfate and perchlorate anions hypervalent?, Chem. Eur. J, vol.25, pp.6523-6532, 2019. ,
Chemical bonding in polarised push-pull ethylenes, Angew Chem, Int. Ed, vol.58, pp.8839-8844, 2019. ,
Unusually short chalcogen bonds involving organoselenium: Insights into the Se-N bond cleavage mechanism of the antioxidant ebselen and analogues, Chem Eur J, vol.21, pp.6793-6800, 2015. ,
,
S?O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide, Phys Chem Chem Phys, vol.17, pp.25411-25420, 2015. ,
Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds, IUCrJ, vol.5, pp.635-646, 2018. ,
Accurate and efficient model energies for exploring intermolecular interactions in molecular crystals, J Phys Chem Lett, vol.5, pp.4249-4255, 2014. ,