Surface enhanced Raman spectra(SERS), Computational study of Gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer agent

[1]  Gopalakrishnan Ramalingam,et al.  Computational studies and experimental fabrication of DSSC device assembly on 2D-layered TiO2 and MoS2@TiO2 nanomaterials , 2022, Physica B: Condensed Matter.

[2]  G. Mani,et al.  Theoretical electron excitation study in liquid phase (protic, aprotic, non-polar) and inter and intra molecular reactivity of 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino) ethyl] benzamide , 2022, Journal of the Indian Chemical Society.

[3]  A. Kazachenko,et al.  Synthesis optimization, DFT and physicochemical study of chitosan sulfates , 2021 .

[4]  T. Saleh,et al.  Fast and sensitive detection of Procainamide: Combined SERS and DFT modeling studies , 2021, Journal of Molecular Liquids.

[5]  M. Wójcik,et al.  Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis , 2021, Journal of Molecular Liquids.

[6]  T. Roisnel,et al.  Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis , 2021 .

[7]  I. Sudakova,et al.  Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties , 2021, ACS omega.

[8]  F. Bray,et al.  The ever‐increasing importance of cancer as a leading cause of premature death worldwide , 2021, Cancer.

[9]  H. Al‐Lohedan,et al.  Experimental and computational investigation on the binding of anticancer drug gemcitabine with bovine serum albumin , 2021, Journal of biomolecular structure & dynamics.

[10]  M. Banach,et al.  Adjuvant breast cancer treatments cardiotoxicity and modern methods of detection and prevention of cardiac complications , 2021, ESC heart failure.

[11]  T. Saleh,et al.  Electrochemically modulated SERS detection of procaine using FTO electrodes modified with silver-decorated carbon nanosphere , 2021 .

[12]  Renjith Thomas,et al.  Adsorption of the drug bempedoic acid over different 2D/3D nanosurfaces and enhancement of Raman activity enabling ultrasensitive detection: First principle analysis. , 2021, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[13]  A. Eşme.  Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile , 2021, Spectroscopy Letters.

[14]  E. Tazikeh-lemeski,et al.  B12Y12 (Y: N, P) fullerene-like cages for exemestane-delivery; molecular modeling investigation , 2020 .

[15]  Y. Mary,et al.  Comprehensive quantum mechanical studies on three bioactive anastrozole based triazole analogues and their SERS active graphene complex , 2020 .

[16]  A. Al‐Saadi.  Computational study of SERS effects in some aliphatic and cyclic carboxylic acids with silver nanomaterials , 2020, Journal of Physics: Conference Series.

[17]  J. S. Al-Otaibi,et al.  Detailed quantum mechanical studies on bioactive benzodiazepine derivatives and their adsorption over graphene sheets. , 2020, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[18]  Y. Mary,et al.  Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT , 2020 .

[19]  T. Saleh,et al.  Sensitive SERS detection and characterization of procaine in aqueous media by reduced gold nanoparticles , 2020 .

[20]  S. Sagdinc,et al.  Conformational, spectroscopic (FT-IR, FT-Raman, and UV-Vis), and molecular docking studies of N-(2-hydroxyethyl) succinimide , 2019, Journal of Molecular Structure.

[21]  P. Yin,et al.  A DFT study on graphene‐based surface‐enhanced Raman spectroscopy of Benzenedithiol adsorbed on gold/graphene , 2019, Journal of Raman Spectroscopy.

[22]  A. Paul,et al.  Exploring the Crucial Role of Solvation on the Viability of Sustainable Hydrogen Storage in BN-fullerene: A Combined DFT and Ab Initio Molecular Dynamics Investigation , 2019, ACS Sustainable Chemistry & Engineering.

[23]  S. Muthu,et al.  Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir : A potential antiviral drug , 2019, Comput. Biol. Chem..

[24]  Saulius Juodkazis,et al.  First Principles Calculations Toward Understanding SERS of 2,2′‐Bipyridyl Adsorbed on Au, Ag, and Au–Ag Nanoalloy , 2018, J. Comput. Chem..

[25]  S. Sagdinc,et al.  Theoretical and spectroscopic studies of a tricyclic antidepressant, imipramine hydrochloride , 2018, Journal of Molecular Structure.

[26]  Ruby Srivastava.  Interaction of Cysteine with Aun (n=8, 10, 12) Even Neutral Clusters: A Theoretical Study , 2017 .

[27]  E. Ebenso,et al.  Probing Molecular Interactions between Ammonium-Based Ionic Liquids and N,N-Dimethylacetamide: A Combined FTIR, DLS, and DFT Study. , 2016, The journal of physical chemistry. B.

[28]  M. Muniz-Miranda,et al.  Raman and DFT study of methimazole chemisorbed on gold colloidal nanoparticles. , 2016, Physical chemistry chemical physics : PCCP.

[29]  F. Memarian,et al.  Graphene Young’s modulus: Molecular mechanics and DFT treatments , 2015 .

[30]  T. Gharbi,et al.  Quantum study of boron nitride nanotubes functionalized with anticancer molecules. , 2014, Physical chemistry chemical physics : PCCP.

[31]  Bobby G. Sumpter,et al.  Tunable water desalination across graphene oxide framework membranes. , 2014, Physical chemistry chemical physics : PCCP.

[32]  T. Mukherjee,et al.  DFT and surface-enhanced Raman scattering study of tryptophan-silver complex. , 2012, Journal of colloid and interface science.

[33]  Lin Guo,et al.  In situ identification of the adsorption of 4,4'-thiobisbenzenethiol on silver nanoparticles surface: a combined investigation of surface-enhanced Raman scattering and density functional theory study. , 2012, Physical chemistry chemical physics : PCCP.

[34]  Tian Lu,et al.  Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..

[35]  Lin Guo,et al.  A DFT investigation of surface-enhanced Raman scattering of adenine and 2'-deoxyadenosine 5'-monophosphate on Ag20 nanoclusters. , 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

[36]  David S. Goodsell,et al.  AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..

[37]  Heiko Jacobsen,et al.  Localized-orbital locator (LOL) profiles of chemical bonding , 2008 .

[38]  D. Truhlar,et al.  The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .

[39]  R. Zenobi,et al.  Towards rapid nanoscale chemical analysis using tip-enhanced Raman spectroscopy with Ag-coated dielectric tips , 2007, Analytical and bioanalytical chemistry.

[40]  Liang Wang,et al.  Nanostructured gold colloid electrode based on in situ functionalized self-assembled monolayers on gold electrode , 2006 .

[41]  Andrey Karshikoff,et al.  Non-covalent interactions in proteins , 2006 .

[42]  M. Wabuyele,et al.  Surface-enhanced Raman scattering for medical diagnostics and biological imaging , 2005 .

[43]  Brian J. Wright,et al.  Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements , 2001 .

[44]  Gordon M. Crippen,et al.  Prediction of Physicochemical Parameters by Atomic Contributions , 1999, J. Chem. Inf. Comput. Sci..

[45]  P. Geerlings,et al.  Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds , 1998 .

[46]  K. Goa,et al.  Gemcitabine. A review of its pharmacology and clinical potential in non-small cell lung cancer and pancreatic cancer. , 1997, Drugs.

[47]  A. Savin,et al.  Classification of chemical bonds based on topological analysis of electron localization functions , 1994, Nature.

[48]  S. Hirono,et al.  Comparison of Reliability of log P Values for Drugs Calculated by Several Methods , 1994 .

[49]  Ralph G. Pearson,et al.  Absolute Electronegativity and Hardness: Application to Inorganic Chemistry , 1988 .