Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations

A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage–quinolone pairs, optics and possible therapeutic and diagnostic applications

(2022) Zakir Ullah et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

DFT study of 6-amino-3-(1-hydroxyethyl) pyridine-2,4-diol (AHP) adsorption on Coronene

(2022) Zakir Ullah et al.   JOURNAL OF MOLECULAR LIQUIDS

Selective detection of F− ion and SO2 molecule: An experimental and DFT study

(2022) Zakir Ullah et al.   JOURNAL OF MOLECULAR LIQUIDS

Computational study of Pd–Cd bimetallic crystals: Spectroscopic properties, hirshfeld surface analysis, non-covalent interaction, and sensor activity

(2022) Zakir Ullah et al.   JOURNAL OF MOLECULAR LIQUIDS

Adsorption of Diospyrin on the surface of CC/AlN/AlP/GaN Nanotubes: A DFT investigation

(2022) Zakir Ullah et al.   JOURNAL OF MOLECULAR LIQUIDS

Computational study of toxic gas removal

(2022) Zakir Ullah et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical SERS study of the strength and suitability of Cu12 nanostar for SERS: Complete theoretical studies, coinage metal SM12 comparisons, benzothiazole (BTH) adsorbent

(2022) Jamelah S. Al-Otaibi et al.   Computational and Theoretical Chemistry

Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD Simulations

(2021) Y.Sheena Mary et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

(2021) Y. Sheena Mary et al.   JOURNAL OF MOLECULAR LIQUIDS

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations

(2021) Y. Sheena Mary et al.   JOURNAL OF MOLECULAR MODELING

Synthesis and Antinociceptive Effect of Some Thiazole-Piperazine Derivatives: Involvement of Opioidergic System in the Activity

(2021) Nazlı Turan Yücel et al.   MOLECULES

Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation

(2021) Jamelah S. Al-Otaibi et al.   JOURNAL OF MOLECULAR STRUCTURE

Nanoscale film morphology and property characteristics of dielectric polymers bearing monomeric and dimeric adamantane units

(2019) Brian J. Ree et al.   POLYMER

Coumarin-piperazine derivatives as biologically active compounds

(2019) Kinga Ostrowska   SAUDI PHARMACEUTICAL JOURNAL

3-Aryl/Heteroaryl-5-amino-1-(3′,4′,5′-trimethoxybenzoyl)-1,2,4-triazoles as antimicrotubule agents. Design, synthesis, antiproliferative activity and inhibition of tubulin polymerization

(2018) Romeo Romagnoli et al.   BIOORGANIC CHEMISTRY

Adamantane-Substituted Acridine Donor for Blue Dual Fluorescence and Efficient Organic Light-Emitting Diodes

(2018) Wei Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Design, selective alkylation and X-ray crystal structure determination of dihydro-indolyl-1,2,4-triazole-3-thione and its 3-benzylsulfanyl analogue as potent anticancer agents

(2017) Ahmed T.A. Boraei et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

(2017) Guilherme Duarte Ramos Matos et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Conformational, vibrational and DFT studies of a newly synthesized arylpiperazine-based drug and evaluation of its reactivity towards the human GABA receptor

(2017) A.T. Onawole et al.   JOURNAL OF MOLECULAR STRUCTURE

Adamantane in Drug Delivery Systems and Surface Recognition

(2017) Adela Štimac et al.   MOLECULES

Recent Developments on 1,2,4-Triazole Nucleus in Anticancer Compounds: A Review

(2016) Ramandeep Kaur et al.   Anti-Cancer Agents in Medicinal Chemistry

Piperazine scaffold: A remarkable tool in generation of diverse pharmacological agents

(2015) Mohammad Shaquiquzzaman et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Spectroscopic investigations, NBO, HOMO–LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential bioactive agent

(2015) Fatmah A.M. Al-Omary et al.   JOURNAL OF MOLECULAR STRUCTURE

Adhesion between Semihard Polymer Materials Containing Cyclodextrin and Adamantane Based on Host–Guest Interactions

(2015) Takahiro Kakuta et al.   MACROMOLECULES

Vortioxetine, a novel antidepressant with multimodal activity: Review of preclinical and clinical data

(2015) Connie Sanchez et al.   PHARMACOLOGY & THERAPEUTICS

FT-IR, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione

(2015) C. Yohannan Panicker et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

(2015) Nadia G. Haress et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Adamantyl Analogues of Paracetamol as Potent Analgesic Drugs via Inhibition of TRPA1

(2014) Nieves Fresno et al.   PLoS One

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione by density functional methods

(2014) R. Renjith et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent

(2014) S.H. Rosline Sebastian et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Vibrational spectroscopic studies (FT-IR, FT-Raman) and quantum chemical calculations on 5-(Adamantan-1-yl)-3-[(4-fluoroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential chemotherapeutic agent

(2014) Ebtehal S. Al-Abdullah et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(2014) R. Renjith et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The Lipophilic Bullet Hits the Targets: Medicinal Chemistry of Adamantane Derivatives

(2013) Lukas Wanka et al.   CHEMICAL REVIEWS

A conserved water-mediated hydrogen bond network defines bosutinib's kinase selectivity

(2013) Nicholas M Levinson et al.   Nature Chemical Biology

Diamondoids: functionalization and subsequent applications of perfectly defined molecular cage hydrocarbons

(2013) Maria A. Gunawan et al.   NEW JOURNAL OF CHEMISTRY

Flow Synthesis and Biological Studies of an Analgesic Adamantane Derivative That Inhibits P2X7-Evoked Glutamate Release

(2013) Claudio Battilocchio et al.   ACS Medicinal Chemistry Letters

FT-IR, FT-Raman, surface enhanced Raman scattering and computational study of 2-(p-fluorobenzyl)-6-nitrobenzoxazole

(2012) Y. Sheena Mary et al.   JOURNAL OF MOLECULAR STRUCTURE

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

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

Theoretical Study of Specific Solvent Effects on the Optical and Magnetic Properties of Copper(II) Acetylacetonate

(2011) K. J. de Almeida et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Electronic structure, non-linear properties and vibrational analysis of Acenaphthene and its carbonyl derivative Acenaphthenequinone by density functional theory

(2010) Leena Sinha et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

(2009) Onkar Prasad et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM