Two Faces of Water in the Formation and Stabilization of Multicomponent Crystals of Zwitterionic Drug-Like Compounds

Recurrent Supramolecular Motifs in a Series of Acid–Base Adducts Based on Pyridine-2,5-Dicarboxylic Acid N-Oxide and Organic Bases: Inter- and Intramolecular Hydrogen Bonding

(2020) Masoud Mirzaei et al.   CRYSTAL GROWTH & DESIGN

Physicochemical properties of zwitterionic drugs in therapy

(2020) Karoly Mazak et al.   ChemMedChem

Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate

(2020) Alexander P. Voronin et al.   MOLECULES

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates

(2020) Kinga Jóźwiak et al.   MOLECULES

Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions

(2020) Alexander G. Medvedev et al.   MOLECULES

Effect of aluminum vacancies on the H2 O2 or H2 O interaction with a gamma-AlOOH surface. A solid-state DFT study

(2019) Alexander G. Medvedev et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Cocrystal Engineering: A Collaborative Strategy toward Functional Materials

(2019) Lingjie Sun et al.   ADVANCED MATERIALS

Quantum chemical methods in charge density studies from X-ray diffraction data

(2019) A A Korlyukov et al.   RUSSIAN CHEMICAL REVIEWS

Polymorphic Forms of a Molecular Salt of Phenazopyridine with 3,5-Dihydroxybenzoic Acid: Crystal Structures, Theoretical Calculations, Thermodynamic Stability, and Solubility Aspects

(2019) Qian Tao et al.   CRYSTAL GROWTH & DESIGN

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

(2019) Saeedreza Emamian et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

(2019) Bella Grigorenko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Why Bond Critical Points Are Not “Bond” Critical Points

(2018) Shant Shahbazian   CHEMISTRY-A EUROPEAN JOURNAL

Hepatoprotective Cocrystals and Salts of Riluzole: Prediction, Synthesis, Solid State Characterization, and Evaluation

(2018) Balvant Yadav et al.   CRYSTAL GROWTH & DESIGN

P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor

(2018) Elena Yu. Tupikina et al.   Journal of Physical Chemistry C

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Pharmaceutical salts of emoxypine with dicarboxylic acids

(2018) Alex N. Manin et al.   Acta Crystallographica Section C-Structural Chemistry

Novel pharmaceutical salts of Albendazole

(2018) Geetha Bolla et al.   CRYSTENGCOMM

Engineering Cocrystals of Poorly Water-Soluble Drugs to Enhance Dissolution in Aqueous Medium

(2018) Indumathi Sathisaran et al.   Pharmaceutics

Non-classical synthons: Supramolecular recognition via S...O chalcogen bonding in the molecular complexes of riluzole

(2018) Sajesh Pynadath Thomas et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Practical Guide to the Design of Molecular Crystals

(2018) Mérina K. Corpinot et al.   CRYSTAL GROWTH & DESIGN

Pharmaceutical cocrystals: from serendipity to design to application

(2018) Oisin N. Kavanagh et al.   DRUG DISCOVERY TODAY

Can halogen bond energy be reliably estimated from electron density properties at bond critical point? The case of the (A) n Z—Y•••X − (X, Y = F, Cl, Br) interactions

(2018) Maxim L. Kuznetsov   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis

(2017) Federico Musso et al.   STRUCTURAL CHEMISTRY

Crystal engineering of a zwitterionic drug to neutral cocrystals: a general solution for floxacins

(2016) Anilkumar Gunnam et al.   CHEMICAL COMMUNICATIONS

Pharmaceutical cocrystals: walking the talk

(2016) Geetha Bolla et al.   CHEMICAL COMMUNICATIONS

Pharmaceutical cocrystals: along the path to improved medicines

(2016) Naga K. Duggirala et al.   CHEMICAL COMMUNICATIONS

Three Polymorphic Forms of Ciprofloxacin Maleate: Formation Pathways, Crystal Structures, Calculations, and Thermodynamic Stability Aspects

(2016) Artem O. Surov et al.   CRYSTAL GROWTH & DESIGN

Two Faces of Ciprofloxacin: Investigation of Proton Transfer in Solid State Transformations

(2016) Hanah Mesallati et al.   CRYSTAL GROWTH & DESIGN

Zwitterionic structures: from physicochemical properties toward computer-aided drug designs

(2016) Zhiwei Yang et al.   Future Medicinal Chemistry

Effects of the crystal structure and thermodynamic stability on solubility of bioactive compounds: DFT study of isoniazid cocrystals

(2016) Alexander P. Voronin et al.   Computational and Theoretical Chemistry

Theoretical study of intermolecular interactions in crystalline arene–perhaloarene adducts in terms of the electron density

(2016) Bruno Landeros-Rivera et al.   RSC Advances

Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study

(2015) Alex N. Manin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Saccharin salts of biologically active hydrazone derivatives

(2015) Artem O. Surov et al.   NEW JOURNAL OF CHEMISTRY

Evaluation of the Lattice Energy of the Two-Component Molecular Crystals Using Solid-State Density Functional Theory

(2014) Mikhail V. Vener et al.   CRYSTAL GROWTH & DESIGN

Altering physical properties of pharmaceutical co-crystals in a systematic manner

(2014) Christer B. Aakeröy et al.   CRYSTENGCOMM

Interplay between non-covalent interactions in complexes and crystals with halogen bonds

(2014) E V Bartashevich et al.   RUSSIAN CHEMICAL REVIEWS

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

(2013) H. C. Stephen Chan et al.   CRYSTENGCOMM

Crystal Engineering: From Molecule to Crystal

(2013) Gautam R. Desiraju   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A qualitative study of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anion

(2013) Mikhail V. Vener et al.   THEORETICAL CHEMISTRY ACCOUNTS

The significance of acid/base properties in drug discovery

(2012) David T. Manallack et al.   CHEMICAL SOCIETY REVIEWS

A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M2X2 (M=Li, Na, K; X=H, OH, F, Cl)

(2012) Piotr Dem'yanov et al.   CHEMISTRY-A EUROPEAN JOURNAL

Supramolecular Synthons: Validation and Ranking of Intermolecular Interaction Energies

(2012) J. D. Dunitz et al.   CRYSTAL GROWTH & DESIGN

Use of pharmaceutical salts and cocrystals to address the issue of poor solubility

(2012) David P. Elder et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Concerted proton migration along short hydrogen bonded water bridges in bipyridine–water clusters

(2012) Alexey Sergeevich Zatula et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rethinking the term “pi-stacking”

(2012) Chelsea R. Martinez et al.   Chemical Science

Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields

(2011) I. Mata et al.   CHEMICAL PHYSICS LETTERS

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Energetics and dynamics of proton transfer reactions along short water wires

(2011) Ville R. I. Kaila et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton transfer events in GFP

(2011) Mariangela Di Donato et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton transfer via a transient linear water-molecule chain in a membrane protein

(2011) E. Freier et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

One-pot covalent and supramolecular synthesis of pharmaceutical co-crystals using the API isoniazid: a potential supramolecular reagent

(2010) Andreas Lemmerer et al.   CRYSTENGCOMM

Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics

(2010) Jian Sun et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectrum of the Hydrated Proton in Water

(2010) Jianqing Xu et al.   Journal of Physical Chemistry Letters

Intramolecular Hydrogen Bonding in o-hydroxy Aryl Schiff Bases

(2009) Aleksander Filarowski et al.   CURRENT ORGANIC CHEMISTRY

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

(2009) Eirik F. da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A