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■ Abbreviation / Long Form : MEP / molecular electrostatic potential

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Total Number of Papers: 384
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Abbreviation:   MEP  (>> Co-occurring Abbreviation)
Long Form:   molecular electrostatic potential
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No. Year Title Co-occurring Abbreviation
2019 A combined solvatochromic shift and TDDFT study probing solute-solvent interactions of blue fluorescent Alexa Fluor 350 dye: Evaluation of ground and excited state dipole moments. DFT, HOMO, IEF-PCM, LUMO, NPA, TDDFT
2019 Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromo-phen-yl)-3-(3-fluoro-phen-yl)prop-2-en-1-one. DFT
2019 Effect of external electric field on C-X pi halogen bonds. EEF, NBO, NCI, QTAIM, SAPT
2019 Investigations over optical properties of boron complexes of benzothiazolines. ESP, QCDs
2019 Molecular structure and spectral characteristics of hyperoside and analysis of its molecular imprinting adsorption properties based on density functional theory. d,p, NBO, TDDFT
2019 NLOphoric benzyl substituted BODIPY and BOPHY: A comprehensive linear and nonlinear optical study by spectroscopic, DFT and Z-scan measurement. BDY, Bn, Bn-BDY, Bn-BPY, BPY, NLO
2019 Nucleotide conjugated (ZnO)3 cluster: Interaction and optical characteristics using TDDFT. DFT, DOS, TDDFT
2019 pi-Hydrogen bonding and aromaticity: a systematic interplay study. AIM, NBO, Vmin
2019 Research of the substituent effect on non-linear optical properties of bis(difluoroboron)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) derivatives: Molecular simulation analyses. BOPHY, DOS, MOED, NLO, PED
10  2019 Spectroscopic and quantum/classical mechanics based computational studies to compare the ability of Andrographolide and its derivative to inhibit Nitric Oxide Synthase. QSAR
11  2019 Synthesis, FT-IR and NMR characterization, antimicrobial activity, cytotoxicity and DNA docking analysis of a new anthraquinone derivate compound. d,p, DFT, HOMO, LUMO
12  2019 Synthesis, molecular properties and comparative docking and QSAR of new 2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid derivatives as possible anticancer agents. BDE, FMOs
13  2019 Theoretical ab Initio Study on Cooperativity Effects between Nitro pi-hole and Halogen Bonding Interactions. AIM, CSD, NBO, NCIPlot
14  2018 A comparative experimental and theoretical investigation of hydrogen-bond, halogen-bond and pi-pi interactions in the solid-state supramolecular assembly of 2- and 4-formylphenyl arylsulfonates. DFT
15  2018 A novel high performance nano chemosensor for copper (II) ion based on an ultrasound-assisted synthesized diphenylamine-based Schiff base: Design, fabrication and density functional theory calculations. DFT, ESP, M.O, MPA
16  2018 An Antioxidant Potential, Quantum-Chemical and Molecular Docking Study of the Major Chemical Constituents Present in the Leaves of Curatella americana Linn. HECA, ROS, XO
17  2018 Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions. ---
18  2018 Conformational and NBO studies of serotonin as a radical scavenger. Changes induced by the OH group. d,p, NBO, TRA
19  2018 Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones. DFT, TDDFT
20  2018 Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity. ---
21  2018 Electronic and Nonlinear Optical Properties of l-Histidine on Silver: A Theoretical and Experimental Approach. DFT, NBO, NLO, TDDFT
22  2018 Investigation of anticancer properties of caffeinated complexes via computational chemistry methods. FMOs
23  2018 Mol-ecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives. DFT
24  2018 Molecular electrostatic potential on the proton-donating atom as a theoretical descriptor of excited state acidity. TDDFT
25  2018 Regium bonds between Mn clusters (M = Cu, Ag, Au and n = 2-6) and nucleophiles NH3 and HCN. ---
26  2018 Solvent Dependence on Structure and Electronic Properties of 7-(Diethylamino) - 2H -1- Benzopyran-2- one (C-466) Laser Dye. SAS
27  2018 Sonochemical synthesis, in vitro evaluation and DFT study of novel phenothiazine base Schiff bases and their nano copper complexes as the precursors for new shaped CuO-NPs. ESP, M.O, MPA
28  2018 Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug. ALIE, DFT, FMOs, H-BDE, MD, PED, SSRI
29  2018 Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2'(1E,1'E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies. DFT, NPA, QTAIM
30  2018 Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW12O40]4-: a synthetic, structural and computational investigation. DFT, POMs
31  2018 Synthesis, characterization, anti-diabetic potential and DFT studies of 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde oxime. DFT, NBO
32  2018 The structures of 1,4-diaryl-5-trifluoromethyl-1H-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease. ---
33  2018 Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid. MPA, NBO, NLO
34  2018 Up in Smoke: Uncovering a Lack of Evidence for Proton Pump Inhibitors as a Source of Tetrahydrocannabinol Immunoassay False Positives. ---
35  2017 Acemetacin cocrystal structures by powder X-ray diffraction. ACM, NAM, PABA, SDPD, VLM
36  2017 Computational study on acetophenone in amorphous polyethylene. AP, DOS, MD, PE
37  2017 Conformation analysis of a novel fluorinated chalcone. DFT, FCH
38  2017 Density functional theory study of structural and electronic properties of trans and cis structures of thiothixene as a nano-drug. DFT, TD-DFT
39  2017 Enthalpies of Formation of Hydrazine and Its Derivatives. ATcT
40  2017 First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones. DOS, TDDFT
41  2017 Influence of nitrogen doping in sumanene framework toward hydrogen storage: A computational study. BE, BSSE, DOS, HLG, NBO, NPA, OPDOS, PDOS, TDOS, ZPE
42  2017 Quantum chemical study of a derivative of 3-substituted dithiocarbamic flavanone. DFT
43  2017 Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method. d, p, NBO, NLO, PED
44  2017 Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine. DHFR, NBOs, Sap
45  2017 The silane-methane dimer revisited: more than a dispersion-bound system? Vs
46  2017 Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies. ELF, LOL, MAPTSC, NCI, QTAIM
47  2017 Theoretical investigation of the conformational space of baicalin. BCL, FMO, HB
48  2017 Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner. ---
49  2016 A theoretical study of weak interactions in phenylenediamine homodimer clusters. AIM, DFT, EDA, mpdd, NBO, opdd, pdd, ppdd
50  2016 Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT. DOS, GIAO, IPA, NLO, NMR, RDG, SQM, TED
51  2016 Experimental and density functional theory study of Raman and SERS spectra of 5-amino-2-mercaptobenzimidazole. 5-A-2MBI, DFT, SERS
52  2016 Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives. CID, DFT, GB, PA, QCISD
53  2016 Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study. AIM, DFT, FMO, NBO, PCM, ZL
54  2016 Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde. DFT
55  2016 Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach. DFT, GIAO, NBO, TPBA
56  2016 Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight. DFT
57  2016 Synthesis, Spectroscopic, X-ray Diffraction and DFT Studies of Novel Benzimidazole Fused-1,4-Oxazepines. NBO, NLO
58  2016 Synthesis, structural characterization, antimicrobial activities and theoretical investigations of some 4-(4-aminophenylsulfonyl) phenylimino) methyl)-4-(aryldiazenyl) phenol. FMO, NICS
59  2015 2-Pyridinium propanol hydrogen squarate: experimental and computational study of a nonlinear optical material. d,p, FMOs, NLO, NLO
60  2015 3-Phenylpyridinium hydrogen squarate: experimental and computational study of a nonlinear optical material. d,p, FMOs, NLO, NLO
61  2015 A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine. AIM, DFT, IBAP, PES, UA
62  2015 A combined experimental and theoretical analysis on molecular structure and vibrational spectra of 2,4-dihydroxybenzoic acid. 2,4-DHBA, DFT, PED
63  2015 A novel one-pot synthesis of heterocyclic compound (4-benzoyl-5-phenyl-2-(pyridin-2-yl)-3,3a-dihydropyrazolo[1,5-c]pyrimidin-7(6H)-one): structural (X-ray and DFT) and spectroscopic (FT-IR, NMR, UV-Vis and Mass) characterization studies. FMOs, NLO
64  2015 Application of spectroscopic methods for identification (FT-IR, Raman spectroscopy) and determination (UV, EPR) of quercetin-3-O-rutinoside. Experimental and DFT based approach. ---
65  2015 Assessment of long-range corrected and conventional DFT functional for the prediction of second--order NLO properties and other molecular properties of N-(2-cyanoethyl)-N-butylaniline--a vibrational spectroscopy study. GIAO, PCM, THF
66  2015 Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations. d,p, FMO, NBO, NPA
67  2015 Characterization of prepared In2O3 thin films: The FT-IR, FT-Raman, UV-Visible investigation and optical analysis. GIAO, TD-DFT
68  2015 Conformational analysis of an acyclic tetrapeptide: ab-initio structure determination from X-ray powder diffraction, Hirshfeld surface analysis and electronic structure. ---
69  2015 Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid. DFT, GIAO, PDOS, SQM, TDDFT, TDOS, TED
70  2015 Conformational stability, vibrational (FT-IR and FT-Raman) spectra and computational analysis of m-trifluoromethyl benzoic acid. DFT, NBO, PED
71  2015 Conformational stability, vibrational and NMR analysis, chemical potential and thermodynamical parameter of 3-tert-butyl-4-hydroxyanisole. GIAO, NBO, NMR, TBHA
72  2015 Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline. DFT, DOS
73  2015 Crystal structure, spectroscopic studies and quantum mechanical calculations of 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene. DFT, NLO, PCM
74  2015 Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of L-ornithine-L-aspartate. DFT, NBO, PED, XRPD
75  2015 Density functional theory studies of Pb (II) interaction with chitosan and its derivatives. DFT, FMO, NBO, RPC
76  2015 Design, synthesis and 3D-QSAR studies of novel 1,4-dihydropyridines as TGFbeta/Smad inhibitors. DHPs
77  2015 Design, synthesis, computational calculation and biological evaluation of some novel 2-thiazolyl hydrazones. Eg, NBO
78  2015 Designation and Exploration of Halide-Anion Recognition Based on Cooperative Noncovalent Interactions Including Hydrogen Bonds and Anion-pi. FUR, NBO
79  2015 DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid. cc-pVDZ, GIAO, NBO, PED, VEDA
80  2015 DFT studies on vibrational spectra, HOMO-LUMO, NBO and thermodynamic function analysis of cyanuric fluoride. DFT, NBO, NBOs
81  2015 DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid. ALIE, DFT, IL, NICS, RDG
82  2015 DFT-B3LYP computations of electro and thermo molecular characteristics and mode of action of fungicides (chlorophenols). 2-CP, DFT, PCP, TCP
83  2015 Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b']difuran derivatives: simple yet effective strategy. DFT, EAs, FMOs, IPs, TDDFT
84  2015 Estimation of ground and excited state dipole moments of Oil Red O by solvatochromic shift methods. mug
85  2015 Europium, uranyl, and thorium-phenanthroline amide complexes in acetonitrile solution: an ESI-MS and DFT combined investigation. AIM, CID, DFT, ELF, ESI-MS, MO, NBO
86  2015 Evans hole and non linear optical activity in Bis(melaminium) sulphate dihydrate: A vibrational spectral study. BMSD, DFT, NBO, PED
87  2015 Experimental and theoretical spectroscopic studies, HOMO-LUMO, NBO analyses and thione-thiol tautomerism of a new hybrid of 1,3,4-oxadiazole-thione with quinazolin-4-one. d,p, PED
88  2015 Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one. NLO
89  2015 Experimental and theoretical studies on the vibrational spectra of trans-3-phenylacryloyl chloride. NBO, PED, SQM, TPC
90  2015 Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using different levels of computational methods. ---
91  2015 First principal studies of spectroscopic (IR and Raman, UV-visible), molecular structure, linear and nonlinear optical properties of L-arginine p-nitrobenzoate monohydrate (LANB): A new non-centrosymmetric material. DFT, FMOs, LANB
92  2015 First principles and DFT supported investigations on vibrational spectra and electronic structure of 2-((phenylamino)methyl)isoindoline-1,3-dione--an antioxidant active Mannich base. NBO
93  2015 FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT study. ---
94  2015 Genetic algorithm optimization of point charges in force field development: challenges and insights. GAs
95  2015 Investigation of structure, vibrational, electronic, NBO and NMR analyses of 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP) by experimental and theoretical approach. ACMP, CMNP, CNP, DFT, NBO
96  2015 Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations. DFT, HOMO, LUMO, NBO, NLO
97  2015 Molecular structure and vibrational spectroscopic studies on 2-furanacetic acid monomer and dimer. 2FAA, AIM, BCP, d,p, NBO, PED, TD-DFT
98  2015 Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: a combined experimental and theoretical study. 3,4-PDCA, d,p, DFT, SQM, TED
99  2015 Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3,3'-diaminobenzidine with DFT quantum chemical calculations. 3,3-DAB, DFT, PED
100  2015 Molecular structure, vibrational and 13C NMR spectra of two ent-kaurenes spirolactone type diterpenoids rabdosinate and rabdosin B: a combined experimental and density functional methods. d,p, IEF-PCM