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SCRF calculation of the effect of water on the topology of the molecular electrostatic potential

https://doi.org/10.1021/j100139a021
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FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene
inferred← citeshttps://doi.org/10.1016/j.saa.2013.06.092openalex-snapshot
An experimental and theoretical investigation of Acenaphthene-5-boronic acid: Conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra
inferred← citeshttps://doi.org/10.1016/j.saa.2013.09.125openalex-snapshot
Quantum-chemical (DFT, MP2) and spectroscopic studies (FT-IR and UV) of monomeric and dimeric structures of 2(3H)-Benzothiazolone
inferred← citeshttps://doi.org/10.1016/j.saa.2013.12.012openalex-snapshot
Molecular structure, vibrational investigation of 2-chloro-α-α-α-trifluoro-3,5-dinitrotoluene using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) and UV–Vis absorption spectra in organic solvents: A IEF-PCM/TD-DFT study
inferred← citeshttps://doi.org/10.1016/j.saa.2013.12.045openalex-snapshot
Growth, molecular structure, NBO analysis and vibrational spectral analysis of l-tartaric acid single crystal
inferred← citeshttps://doi.org/10.1016/j.saa.2013.12.103openalex-snapshot
Structural and spectroscopic characterization of a novel potential anti-inflammatory agent 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)thione by first principle calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2014.04.074openalex-snapshot
Infrared, Raman and NMR spectra, conformational stability and vibrational assignment of 7,8-Dihydroxy-4-Methylcoumarin
inferred← citeshttps://doi.org/10.1016/j.saa.2014.04.182openalex-snapshot
Study of conformational stability, structural, electronic and charge transfer properties of cladrin using vibrational spectroscopy and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2014.05.011openalex-snapshot
Molecular structure, vibrational and electronic properties of 4-Phenyl-3H-1,3-thiazol-2-ol using density functional theory and comparison of drug efficacy of keto and enol forms by QSAR analysis
inferred← citeshttps://doi.org/10.1016/j.saa.2014.05.021openalex-snapshot
Structural investigation of a self-assembled monolayer material 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid for organic light-emitting devices
inferred← citeshttps://doi.org/10.1016/j.saa.2014.06.043openalex-snapshot
Spectroscopic (FT-IR, FT-Raman, and UV–visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole
inferred← citeshttps://doi.org/10.1016/j.saa.2014.06.149openalex-snapshot
Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline
inferred← citeshttps://doi.org/10.1016/j.saa.2014.08.099openalex-snapshot
Spectroscopic (FTIR, FT-Raman, UV and NMR) investigation and NLO, HOMO–LUMO, NBO analysis of 2-Benzylpyridine based on quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2014.10.008openalex-snapshot
Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory
inferred← citeshttps://doi.org/10.1016/j.saa.2014.11.065openalex-snapshot
Normal co-ordinate analysis, molecular structural, non-linear optical, second order perturbation studies of Tizanidine by density functional theory
inferred← citeshttps://doi.org/10.1016/j.saa.2014.12.064openalex-snapshot
FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine
inferred← citeshttps://doi.org/10.1016/j.saa.2015.03.031openalex-snapshot
An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach
inferred← citeshttps://doi.org/10.1016/j.saa.2015.03.068openalex-snapshot
Study on molecular structure, spectroscopic behavior, NBO, and NLO analysis of 3-methylbezothiazole-2-thione
inferred← citeshttps://doi.org/10.1016/j.saa.2015.03.084openalex-snapshot
Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 1,1-difluoro-2-vinyl-cyclopropane
inferred← citeshttps://doi.org/10.1016/j.saa.2017.09.041openalex-snapshot
Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV–Vis spectra, refractive index, band gap and NLO parameters
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2021.148897openalex-snapshot
Investigating the aging mechanism of asphaltene and its dependence on environmental factors through AIMD simulations and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.07.026openalex-snapshot
Electronic structure, non-linear properties and vibrational analysis of Acenaphthene and its carbonyl derivative Acenaphthenequinone by density functional theory
inferred← citeshttps://doi.org/10.1016/j.vibspec.2012.11.005openalex-snapshot
Density functional theory studies on the structure, spectra (FT-IR, FT-Raman, and UV) and first order molecular hyperpolarizability of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine: Comparison to experimental data
inferred← citeshttps://doi.org/10.1016/s0009-2614(99)00587-4openalex-snapshot
Assessment of the importance of the solvent in the calculation of condensed Fukui function: a self-consistent reaction field calculation study
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00584-4openalex-snapshot
An ab initio study of excited state molecular electrostatic potential maps and other related properties of 5-fluorouracil: a comparative study with uracil
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00642-4openalex-snapshot
Nucleophilic reactivity of the nitroso group. Fukui function DFT calculations for nitrosobenzene and 2-methyl-2-nitrosopropane
inferred← citeshttps://doi.org/10.1016/s0968-0896(99)00120-0openalex-snapshot
Stereoelectronic features of the cinchona alkaloids determine their differential antimalarial activity
inferred← citeshttps://doi.org/10.1016/s1380-7323(96)80041-0openalex-snapshot
MEP: a tool for interpretation and prediction. From molecular structure to solvation effects
inferred← citeshttps://doi.org/10.1016/s1380-7323(96)80044-6openalex-snapshot
Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent interactions
inferred← citeshttps://doi.org/10.1016/s1380-7323(96)80045-8openalex-snapshot
Molecular Recognition via Electrostatic Potential Topography
inferred← citeshttps://doi.org/10.1016/s1386-1425(98)00014-6openalex-snapshot
Electronic structure, spectra and excited state properties of N,N-dimethylaminoguanine
inferred← citeshttps://doi.org/10.1021/acssuschemeng.9b02495openalex-snapshot
Glucose Aqueous Isomerization Catalyzed by Basic Ionic Liquids
inferred← citeshttps://doi.org/10.1021/ci9800110openalex-snapshot
Excited-State Molecular Electric Properties of Some Biologically Important Purines, Pyrimidines, and Azines: An ab Initio Study
inferred← citeshttps://doi.org/10.1021/cr990052aopenalex-snapshot
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
inferred← citeshttps://doi.org/10.1021/ic051959wopenalex-snapshot
Molecular Electrostatic Potential Approach to Determining the Steric Effect of Phosphine Ligands in Organometallic Chemistry
inferred← citeshttps://doi.org/10.1021/ja0628295openalex-snapshot
22π Smaragdyrin Molecular Conjugates with Aromatic Phenylacetylenes and Ferrocenes: Syntheses, Electrochemical, and Photonic Properties
inferred← citeshttps://doi.org/10.1021/jp2038976openalex-snapshot
Topography of Scalar Fields: Molecular Clusters and π-Conjugated Systems
inferred← citeshttps://doi.org/10.1021/jp9519169openalex-snapshot
Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study
inferred← citeshttps://doi.org/10.1021/jp9529331openalex-snapshot
Solvent Effects in Chloroform Solution: Parametrization of the MST/SCRF Continuum Model
inferred← citeshttps://doi.org/10.1039/b614533gopenalex-snapshot
Interplay of dual reactivity in the reaction of pentafulvenes with 1,2,4-triazoline-3,5-diones: experimental and theoretical investigations
inferred← citeshttps://doi.org/10.1039/c5ra24402aopenalex-snapshot
Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach
inferred← citeshttps://doi.org/10.1039/d0nj02454fopenalex-snapshot
Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds
inferred← citeshttps://doi.org/10.1039/d0nj03800hopenalex-snapshot
Investigation of biological activity of 2,3-disubstituted quinazolin-4(1 H )-ones against Mycobacterium tuberculosis and DNA via docking, spectroscopy and DFT studies
inferred← citeshttps://doi.org/10.1039/d0ra01323dopenalex-snapshot
Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds
inferred← citeshttps://doi.org/10.1039/d0ra03560bopenalex-snapshot
Experimental and theoretical investigations of four amine derivatives as effective corrosion inhibitors for mild steel in HCl medium
inferred← citeshttps://doi.org/10.1039/d1nj04538eopenalex-snapshot
Computational study on the optical and NLO properties of donor–acceptor interaction molecules containing a triazolobenzothiadiazole or benzothiadiazole central acceptor core
inferred← citeshttps://doi.org/10.1039/d3nj02509hopenalex-snapshot
The fundamental nature and importance of electrostatic potential in hydrogen bond formation: a case study of heterocycles frequently observed in drugs
inferred← citeshttps://doi.org/10.1039/d3nj05003copenalex-snapshot
Click chemistry-based synthesis of new 1,2,3-triazolo-benzoquinoline-3-carbonitriles: anticancer screening and DFT studies
inferred← citeshttps://doi.org/10.1039/d4nj03874fopenalex-snapshot
Square planar mononuclear Ni( ii ) complexes of functionalized 2,2′:6′,2′′-terpyridines: BSA/DNA binding and anticancer activity
inferred← citeshttps://doi.org/10.1039/p29950001405openalex-snapshot
Ab initio molecular orbital study on reactivity of phenol, biphenyl, benzoate and p-hydroxybenzoate in the ˙OH addition reaction and stability of the corresponding ˙H and ˙OH cyclohexadienyl adducts
inferred← citeshttps://doi.org/10.1063/1.2999558openalex-snapshot
An appraisal of Poincaré–Hopf relation and application to topography of molecular electrostatic potentials
inferred← citeshttps://doi.org/10.1063/1.3494536openalex-snapshot
Ab initioinvestigation of benzene clusters: Molecular tailoring approach
inferred← citeshttps://doi.org/10.1063/1.3556819openalex-snapshot
Molecular cluster building algorithm: Electrostatic guidelines and molecular tailoring approach
inferred← citeshttps://doi.org/10.1063/1.467032openalex-snapshot
Effect of solvation on the shapes, sizes, and anisotropies of polyatomic anions via molecular electrostatic potential topography: An ab initio self-consistent reaction field approach
inferred← citeshttps://doi.org/10.1063/1.480666openalex-snapshot
Radial moments of the electron density: Gas phase results and the effects of solvation
inferred← citeshttps://doi.org/10.1080/07391102.2023.2226755openalex-snapshot
Structural, computational and in silico studies of 4-bromo-3-flurobenzonitrile as anti-Alzheimer and anti-Parkinson agents
inferred← citeshttps://doi.org/10.1080/07391102.2024.2331085openalex-snapshot
New N -(1,3,4-thiadiazole-2-yl)acetamide derivatives as human carbonic anhydrase I and II and acetylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1080/08927022.2010.533273openalex-snapshot
Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles
inferred← citeshttps://doi.org/10.1080/08927022.2019.1629434openalex-snapshot
Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid
inferred← citeshttps://doi.org/10.1080/10406638.2015.1011286openalex-snapshot
Structural, Electronic Properties, Hydrogen Bonding Analyses, and Biological Activity of Two Multiple Myeloma Drugs: Lenalidomide and Pomalidomide
inferred← citeshttps://doi.org/10.1080/10406638.2019.1591466openalex-snapshot
Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of N-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods
inferred← citeshttps://doi.org/10.1080/10406638.2021.1939071openalex-snapshot
Computational Quantum Chemical Study, Insilco ADMET, and Molecular Docking Study of 2-Mercapto Benzimidazole
inferred← citeshttps://doi.org/10.1080/10406638.2022.2094971openalex-snapshot
FTIR, NMR and UV–Visible Spectral Investigations, Theoretical Calculations, Topological Analysis, Chemical Stablity, and Molecular Docking Study on Novel Bioactive Compound: The 5-(5-Nitro Furan-2-Ylmethylen), 3- N -(2-Methoxy Phenyl),2- N ′- (2-Methoxyphenyl) Imino Thiazolidin-4-One
inferred← citeshttps://doi.org/10.1080/17415993.2014.930863openalex-snapshot
A computational investigation on the molecular structure, electronic properties and intramolecular hydrogen bonding interaction of 1,1,1-trifluoro-4-mercaptobut-3-ene-2-thione in ground and electronic excited state
inferred← citeshttps://doi.org/10.1080/17568919.2024.2342650openalex-snapshot
In vitro α-glucosidase, docking and density functional theory studies on novel azide metal complexes
inferred← citeshttps://doi.org/10.1134/s0022476615080077openalex-snapshot
Two fluoro compounds of main group elements: Synthesis, characterization, theoretical and spectroscopic study
inferred← citeshttps://doi.org/10.1134/s0022476618050098openalex-snapshot
Vibrational Spectra, NBO and NLO Analyses, and A Molecular Docking Study of 3a,8a-Dihydroxy-2-Thioxo-1,3,3a,8a-Tetrahydroindeno[1,2-d]Imidazol-8(2H)-One Using DFT
inferred← citeshttps://doi.org/10.1134/s1068162024120550openalex-snapshot
Synthesis, Spectral Investigations, Biological Studies, and In Silico Approach of Vanillin Heterocyclic Acetamides
inferred← citeshttps://doi.org/10.1139/cjp-2015-0665openalex-snapshot
Density functional theory (DFT) and Hartree–Fock (HF) calculations of potential p–vinylbenzyl chloride-based macroinitiator for atom transfer radical polymerization
inferred← citeshttps://doi.org/10.1139/cjp-2016-0252openalex-snapshot
Experimental and theoretical investigation of molecular structure, vibrational analysis, chemical reactivity, electrostatic potential of benzyl methacrylate monomer and homopolymer
inferred← citeshttps://doi.org/10.1155/2012/486304openalex-snapshot
Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MM/QM Method
inferred← citeshttps://doi.org/10.1155/2012/614710openalex-snapshot
Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Gemifloxacin by Density Functional Theory
inferred← citeshttps://doi.org/10.1155/2013/937915openalex-snapshot
Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione
inferred← citeshttps://doi.org/10.1155/2014/894175openalex-snapshot
Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study
inferred← citeshttps://doi.org/10.1246/bcsj.80.484openalex-snapshot
Molecular Recognition in an Organic Host–Guest Complex: CH···O and CH···π Interactions Completely Control the Crystal Packing and the Host–Guest Complexation
inferred← citeshttps://doi.org/10.13005/ojc/420204openalex-snapshot
Selective Cyclisation of 2-(2-Hydroxy-phenyl)-2,3-dihydro-1H-quinazolin-4 one with Formaldehyde and Isolation of Two Isomeric Oxazines
inferred← citeshttps://doi.org/10.14233/ajchem.2023.28076openalex-snapshot
DFT, NBO, Fukui Functions and Monte Carlo Studies on Quinoline Derivatives for Corrosion Inhibition Property
inferred← citeshttps://doi.org/10.1515/chem-2018-0005openalex-snapshot
Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) insights, electronic profiling and DFT computations on ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-nitrophenyl)methanone, an imidazole-bearing anti-Candida agent
inferred← citeshttps://doi.org/10.17344/acsi.2019.5066openalex-snapshot
Synthesis, X-Ray Structure Determination and Related Physical Properties of Thiazolidinone Derivative by DFT Quantum Chemical Method
inferred← citeshttps://doi.org/10.17344/acsi.2021.6875openalex-snapshot
QSAR Studies and Structure Property/Activity Relationships Applied in Pyrazine Derivatives as Antiproliferative Agents Against the BGC823
inferred← citeshttps://doi.org/10.18090/samriddhi.v13i02.12openalex-snapshot
Normal Mode Analysis, Electronic Descriptors, NLO Properties 8 Molecular Docking of "Butein, 2',3,4,4'- Tetrahydroxychalcone: A DFT approach"
inferred← citeshttps://doi.org/10.20450/mjcce.2019.1333openalex-snapshot
Structural characterization of kaempferol: a spectroscopic and computational study
inferred← citeshttps://doi.org/10.2116/analsci.33.99openalex-snapshot
Conformational Study and Vibrational Spectroscopic (FT-IR and FT-Raman) Analysis of an Alkaloid-Borreverine Derivative
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