DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit[7]uril: Energetic, Structural and Biosensing Properties

Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host–Guest Systems

(2021) Duván González et al.   Journal of Chemical Information and Modeling

A General Picture of Cucurbit[8]uril Host–Guest Binding

(2021) Zhaoxi Sun et al.   Journal of Chemical Information and Modeling

Structural and energetic investigation on the host/guest inclusion process of benzyl isothiocyanate into β-cyclodextrin using dispersion-corrected DFT calculations

(2020) Abdelaziz Bouhadiba et al.   CARBOHYDRATE RESEARCH

Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight

(2020) Hamza Allal et al.   JOURNAL OF MOLECULAR MODELING

SAMPL7 TrimerTrip host–guest binding poses and binding affinities from spherical-coordinates-biased simulations

(2020) Zhaoxi Sun   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit[n]urils (n = 7,8) using DFT-D3 correction dispersion

(2020) Djellala Imane et al.   JOURNAL OF MOLECULAR LIQUIDS

Highly sensitive chemosensor for detection of methamphetamine by the combination of AIE luminogen and cucurbit[7]uril

(2020) Xianchao Du et al.   DYES AND PIGMENTS

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

(2020) Jan Řezáč   Journal of Chemical Theory and Computation

SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations

(2020) Zhe Huai et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Design, synthesis and applications of responsive macrocycles

(2020) Jingjing Yu et al.   Communications Chemistry

Inclusion complexation of chloroquine with α and β-cyclodextrin: Theoretical insights from the new B97-3c composite method

(2020) Ibtissem Meriem Assaba et al.   JOURNAL OF MOLECULAR STRUCTURE

Understanding non-covalent interactions in larger molecular complexes from first principles

(2019) Yasmine S. Al-Hamdani et al.   JOURNAL OF CHEMICAL PHYSICS

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

(2018) Corentin Lefebvre et al.   CHEMPHYSCHEM

The pharmacology of amphetamine and methylphenidate: Relevance to the neurobiology of attention-deficit/hyperactivity disorder and other psychiatric comorbidities

(2018) Stephen V. Faraone   NEUROSCIENCE AND BIOBEHAVIORAL REVIEWS

Overview of the SAMPL6 host–guest binding affinity prediction challenge

(2018) Andrea Rizzi et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Multiscale study of the structure and hydrogen storage capacity of an aluminum metal-organic framework

(2017) Seyfeddine Rahali et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Balance between physical and chemical interactions of second-row diatomic molecules with graphene sheet

(2017) Seyfeddine Rahali et al.   SUPERLATTICES AND MICROSTRUCTURES

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Point-of-Use Detection of Amphetamine-Type Stimulants with Host-Molecule-Functionalized Organic Transistors

(2017) Yoonjung Jang et al.   Chem

First-principles investigation of hydrogen storage on lead(II)-based metal-organic framework

(2016) Seyfeddine Rahali et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

ELISA Detection of 30 New Amphetamine Designer Drugs in Whole Blood, Urine and Oral Fluid using Neogen®“Amphetamine” and “Methamphetamine/MDMA” Kits

(2016) Maria Nieddu et al.   JOURNAL OF ANALYTICAL TOXICOLOGY

Overview of the SAMPL5 host–guest challenge: Are we doing better?

(2016) Jian Yin et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?

(2016) Julia Contreras-García et al.   THEORETICAL CHEMISTRY ACCOUNTS

Macrocyclic amphiphiles

(2015) Kecheng Jie et al.   CHEMICAL SOCIETY REVIEWS

Cucurbiturils: from synthesis to high-affinity binding and catalysis

(2015) Khaleel I. Assaf et al.   CHEMICAL SOCIETY REVIEWS

Global patterns of methamphetamine use

(2015) Chulathida Chomchai et al.   CURRENT OPINION IN PSYCHIATRY

Amphetamines, new psychoactive drugs and the monoamine transporter cycle

(2015) Harald H. Sitte et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Quantitative prediction of enantioseparation using β-cyclodextrin derivatives as chiral selectors in capillary electrophoresis

(2014) Xin Guo et al.   ANALYST

Methamphetamine: An update on epidemiology, pharmacology, clinical phenomenology, and treatment literature

(2014) Kelly E. Courtney et al.   DRUG AND ALCOHOL DEPENDENCE

Cucurbit[n]urils as a new class of stationary phases for gas chromatographic separations

(2014) Pu Zhang et al.   JOURNAL OF CHROMATOGRAPHY A

DFT-steric-based energy decomposition analysis of intermolecular interactions

(2014) Dong Fang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Importance and synthesis of benzannulated medium-sized and macrocyclic rings (BMRs)

(2014) Altaf Hussain et al.   RSC Advances

Amphetamine, past and present – a pharmacological and clinical perspective

(2013) David J Heal et al.   JOURNAL OF PSYCHOPHARMACOLOGY

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

(2012) Holger Kruse et al.   JOURNAL OF CHEMICAL PHYSICS

Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods

(2012) Yuan Liu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Amphetamines, the pregnant woman and her children: a review

(2012) J L Oei et al.   Journal of Perinatology

Host–guest complexes of cucurbit[7]uril with albendazole in solid state

(2012) Na’il Saleh et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cucurbituril chemistry: a tale of supramolecular success

(2011) Eric Masson et al.   RSC Advances

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Gabedit-A graphical user interface for computational chemistry softwares

(2010) Abdul-Rahman Allouche   JOURNAL OF COMPUTATIONAL CHEMISTRY

Toxicity of cucurbit[7]uril and cucurbit[8]uril: an exploratory in vitro and in vivo study

(2010) Vanya D. Uzunova et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

A review of the clinical pharmacology of methamphetamine

(2009) Christopher C. Cruickshank et al.   ADDICTION

Abuse of Amphetamines and Structural Abnormalities in the Brain

(2009) Steven Berman et al.   Annals of the New York Academy of Sciences