Density Functional Theory
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Quantum Crystallography: Current Developments and Future Perspectives
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Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules
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Chemical information from the source function
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Accurate description of van der Waals complexes by density functional theory including empirical corrections
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Multiwfn: A multifunctional wavefunction analyzer
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BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations
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SEQCROW : A ChimeraX bundle to facilitate quantum chemical applications to complex molecular systems
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UCSF ChimeraX: Tools for structure building and analysis
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Structural and Molecular Packing study of Three New Amidophosphoric Acid Esters and Assessment of Their Inhibiting Activity Against SARS‐CoV‐2 by Molecular Docking
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Getting Across the Cell Membrane: An Overview for Small Molecules, Peptides, and Proteins
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Principles of small molecule–DNA recognition
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A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies
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Protein electrostatics: From computational and structural analysis to discovery of functional fingerprints and biotechnological design
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Electron density is not spherical: the many applications of the transferable aspherical atom model
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Antimalarial drugs inhibiting hemozoin (β-hematin) formation: A mechanistic update
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Targeting of mitochondria by 10-N-alkyl acridine orange analogues: Role of alkyl chain length in determining cellular uptake and localization
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Networks of intermolecular interactions involving nitro groups in the crystals of three polymorphs of 9-aminoacridinium 2,4-dinitrobenzoate⋅2,4-dinitrobenzoic acid
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October 2013
Analysis of crystal field effects and interactions using X-ray restrained ELMOs
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June 2020
Anion-controlled networks of intermolecular interactions in the crystal structure of 9-aminoacridinium salts
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February 2011
Co-crystals and salts formed from 4-fluorobenzoic acid and heteroaromatic nitrogenous bases
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March 2013
The (Current) Acridine Solid Form Landscape: Eight Polymorphs and a Hydrate
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June 2019
Aurophilic Interactions Studied by Quantum Crystallography
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Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth
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Preparation of α-Acyloxy Ketones via Visible-Light-Driven Aerobic Oxo-Acyloxylation of Olefins with Carboxylic Acids
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Interactions of Acridine Antitumor Agents with DNA: Binding Energies and Groove Preferences
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October 1995
Crystal Structure of the Topoisomerase II Poison 9-Amino-[N -(2-dimethylamino)ethyl]acridine-4-carboxamide Bound to the DNA Hexanucleotide d(CGTACG)2
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June 1999
Formation of New Polymorphs of Acridine Using Dicarboxylic Acids as Crystallization Templates in Solution
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November 2004
Solvent and Isotopic Effects on Acridine and Deuterated Acridine Polymorphism
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November 2012
“Recycling” Classical Drugs for Malaria
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October 2014
Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors
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November 2000
The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η 5 -C 5 H 5 )Mn(CO) 3 , (η 6 -C 6 H 6 )Cr(CO) 3 , and ( E )-{(η 5 -C 5 H 4 )CF═CF(η 5 -C 5 H 4 )}(η 5 -C 5 H 5 ) 2 Fe 2
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Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex
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June 2006
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
https://doi.org/10.1021/jp810292n
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May 2009
Using Absorption Simulation and Gastric pH Modulated Dog Model for Formulation Development To Overcome Achlorhydria Effect
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Impaired Drug Absorption Due to High Stomach pH: A Review of Strategies for Mitigation of Such Effect To Enable Pharmaceutical Product Development
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July 2013
pH-Related Changes in the Absorption of Dipyridamole in the Elderly
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January 1994
The Distribution of the Electrons in Atoms
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May 1915
Modified Intercalation Model for the Interaction of Amino Acridines and DNA
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December 1966
9-Aminoacridine-based anticancer drugs target the PI3K/AKT/mTOR, NF-κB and p53 pathways
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January 2009
Electrostatic complementarity at the interface drives transient protein-protein interactions
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June 2023
Identification of modes of interactions between 9-aminoacridine hydrochloride hydrate and serum proteins by low and high resolution spectroscopy and molecular modeling
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January 2016
Quantum crystallography
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Recent developments in the synthesis and biological activity of acridine/acridone analogues
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January 2017
A quantum crystallographic approach to short hydrogen bonds
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January 2021
Efficient evaluation of electrostatic potential with computerized optimized code
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January 2021
X-ray wavefunction refinement and comprehensive structural studies on bromo-substituted analogues of 2-deoxy-d-glucose in solid state and solution
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January 2022
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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January 2008
Symmetry and hydrogen bonding in the crystal structure of 9-aminoacridine hemihydrate
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January 1983
Solvent-bridged frameworks of hydrogen bonds in crystals of 9-aminoacridinium halides
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January 2013
Correction of X‐Ray Diffraction Intensities for Lorentz and Polarization Factors
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July 1945
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989
Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea
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December 1994
The ORCA quantum chemistry program package
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June 2020
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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October 1970
Crosstalk of physiological pH and chemical pKa under the umbrella of physiologically based pharmacokinetic modeling of drug absorption, distribution, metabolism, excretion, and toxicity
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July 2021
DNA Topoisomerase II as a Target for Cancer Chemotherapy
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January 2002
SHADE web server for estimation of hydrogen anisotropic displacement parameters
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September 2006
OLEX2 : a complete structure solution, refinement and analysis program
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January 2009
A short history of SHELX
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December 2007
X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations
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April 2008
Phase annealing in SHELX-90: direct methods for larger structures
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June 1990
An empirical correction for absorption anisotropy
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January 1995
9-Aminoacridine hydrochloride monohydrate
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April 1974
9-Aminoacridinium nitrate monohydrate
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February 2011
DiSCaMB : a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs
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The advanced treatment of hydrogen bonding in quantum crystallography
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April 2021
Hirshfeld atom refinement
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CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
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Relativistic Hirshfeld atom refinement of an organo-gold(I) compound
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Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound
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HAR, TAAM and BODD refinements of model crystal structures using Cu K α and Mo K α X-ray diffraction data
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X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review
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Crystal structure refinement with SHELXL
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January 2015
The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment – Olex2 dissected
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January 2015
Hydrogen atoms can be located accurately and precisely by x-ray crystallography
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May 2016
In Silico Screening Reveals Structurally Diverse, Nanomolar Inhibitors of NQO2 That Are Functionally Active in Cells and Can Modulate NF-κB Signaling
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January 2012
Charge density analysis for crystal engineering
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December 2014
An Investigation into the Utility of a Multi-compartmental, Dynamic, System of the Upper Gastrointestinal Tract to Support Formulation Development and Establish Bioequivalence of Poorly Soluble Drugs
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February 2012
Doxycycline hydrate and doxycycline hydrochloride dihydrate – crystal structure and charge density analysis
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June 2018
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
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January 2005
Acridine-Based Antimalarials—From the Very First Synthetic Antimalarial to Recent Developments
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Acridine as an Anti-Tumour Agent: A Critical Review
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CK0403, a 9-aminoacridine, is a potent anti-cancer agent in human breast cancer cells
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