Ushbu ish iqtibos qilgan ishlar

50 ta ish

Ish: The novel inhibitive action of the N-(p-ethylphenyl)thiobenzohydroxamic acid for mild steel in 1 M HCl medium: electrochemical, thermodynamic, DFT, and MD simulation study

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Maqola2011135 iqtibos
ABI
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme, Jens Antony, Stephan Ehrlich +1
Maqola201076 iqtibos
ABI
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Aidan P. Thompson, Hasan Metin Aktulga, Richard Berger +12
MaqolaOchiq kirish202139 iqtibos
ABI
N–hydroxybenzothioamide derivatives as green and efficient corrosion inhibitors for mild steel: Experimental, DFT and MC simulation approach
Dakeshwar Kumar Verma, Mohsin Kazi, Mohammed S. Alqahtani +6
MaqolaCorrosion Behavior and InhibitionJournal of Molecular Structure202129 iqtibos
ABI
RETRACTED: Novel glycoluril pharmaceutically active compound as a green corrosion inhibitor for the oil and gas industry
Elyor Berdimurodov, Abduvali Kholikov, Khamdam Akbarov +5
MaqolaCorrosion Behavior and InhibitionJournal of Electroanalytical Chemistry202222 iqtibos
ABI
Basis Set Exchange: A Community Database for Computational Sciences
Karen Schuchardt, Brett Didier, Todd Elsethagen +5
Maqola200716 iqtibos
ABI
Experimental and computational studies on hydroxamic acids as environmental friendly chelating corrosion inhibitors for mild steel in aqueous acidic medium
Dakeshwar Kumar Verma, Akram Al Fantazi, Chandrabhan Verma +4
Maqola202013 iqtibos
ABI
Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation
Valentine Chikaodili Anadebe, F. E. Abeng, Abhinay Thakur +4
MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsComputational and Theoretical Chemistry202413 iqtibos
ABI
Investigations on some coumarin based corrosion inhibitors for mild steel in aqueous acidic medium: Electrochemical, surface morphological, density functional theory and Monte Carlo simulation approach
Dakeshwar Kumar Verma, Savaş Kaya, Elhachmia Ech-chihbi +3
Maqola202112 iqtibos
ABI
Epoxy pre-polymers as new and effective materials for corrosion inhibition of carbon steel in acidic medium: Computational and experimental studies
Omar Dagdag, Zaki Safi, Rachid Hsissou +7
MaqolaOchiq kirish201912 iqtibos
ABI
Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study
Savaş Kaya, Farhan Siddique, Dilara Özbakır Işın +3
MaqolaOchiq kirish202411 iqtibos
ABI
Gravimetric, electrochemical surface and density functional theory study of acetohydroxamic and benzohydroxamic acids as corrosion inhibitors for copper in 1 M HCl
Dakeshwar Kumar Verma, Eno E. Ebenso, M.A. Quraishi +1
MaqolaOchiq kirish201910 iqtibos
ABI
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
Fang Liu, Nathan Luehr, Heather J. Kulik +1
MaqolaOchiq kirish20159 iqtibos
ABI
Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst
Yun Kyung Shin, Hyunwook Kwak, Alex V. Vasenkov +2
Maqola20159 iqtibos
ABI
Comparative Investigation of Corrosion-Mitigating Behavior of Thiadiazole-Derived Bis-Schiff Bases for Mild Steel in Acid Medium: Experimental, Theoretical, and Surface Study
Bhawna Chugh, Ashish Kumar Singh, Sanjeeve Thakur +5
MaqolaOchiq kirish20207 iqtibos
ABI
Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water
Evgeny Moerman, David Furman, David J. Wales
MaqolaOchiq kirish20217 iqtibos
ABI
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
Johannes Kästner, Joanne M. Carr, Thomas W. Keal +3
Maqola20097 iqtibos
ABI
Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption
Elizaveta Kalika, Konstantin P. Katin, A. I. Kochaev +3
Maqola20226 iqtibos
ABI
Generating Efficient Quantum Chemistry Codes for Novel Architectures
A.V. Titov, Ivan S. Ufimtsev, Nathan Luehr +1
Maqola20126 iqtibos
ABI
Novel cost-effective and high-performance green inhibitor based on aqueous Peganum harmala seed extract for mild steel corrosion in HCl solution: Detailed experimental and electronic/atomic level computational explorations
Ghasem Bahlakeh, Bahram Ramezanzadeh, Ali Dehghani +1
Maqola20196 iqtibos
ABI
Potential role of a novel green eco-friendly inhibitor in corrosion inhibition of mild steel in HCl solution: Detailed macro/micro-scale experimental and computational explorations
Ali Dehghani, Ghasem Bahlakeh, Bahram Ramezanzadeh +1
Maqola20205 iqtibos
ABI
Electrochemical, Theoretical, and Surface Morphological Studies of Corrosion Inhibition Effect of Green Naphthyridine Derivatives on Mild Steel in Hydrochloric Acid
Priyanka Singh, Eno E. Ebenso, Lukman O. Olasunkanmi +2
Maqola20165 iqtibos
ABI
Experimental and computational study of penicillamine drug and cysteine as water-soluble green corrosion inhibitors of mild steel
Razieh Farahati, S. Morteza Mousavi–Khoshdel, Ali Ghaffarinejad +1
Maqola20204 iqtibos
ABI
Imidazolium-based ionic liquids as modulators of corrosion inhibition of SDS on mild steel in hydrochloric acid solutions: experimental and theoretical studies
Ali Akbar Yousefi, Soheila Javadian, Nima Dalir +2
Maqola20154 iqtibos
ABI
Magnolia grandiflora leaves extract as a novel environmentally friendly inhibitor for Q235 steel corrosion in 1 M HCl: Combining experimental and theoretical researches
Shujun Chen, Siyi Chen, Bin Zhu +2
Maqola20204 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

Multiwfn: A multifunctional wavefunction analyzer

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

N–hydroxybenzothioamide derivatives as green and efficient corrosion inhibitors for mild steel: Experimental, DFT and MC simulation approach

RETRACTED: Novel glycoluril pharmaceutically active compound as a green corrosion inhibitor for the oil and gas industry

Basis Set Exchange: A Community Database for Computational Sciences

Experimental and computational studies on hydroxamic acids as environmental friendly chelating corrosion inhibitors for mild steel in aqueous acidic medium

Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation

Investigations on some coumarin based corrosion inhibitors for mild steel in aqueous acidic medium: Electrochemical, surface morphological, density functional theory and Monte Carlo simulation approach

Epoxy pre-polymers as new and effective materials for corrosion inhibition of carbon steel in acidic medium: Computational and experimental studies

Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study

Gravimetric, electrochemical surface and density functional theory study of acetohydroxamic and benzohydroxamic acids as corrosion inhibitors for copper in 1 M HCl

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr<sub>2</sub>O<sub>3</sub> Catalyst

Comparative Investigation of Corrosion-Mitigating Behavior of Thiadiazole-Derived Bis-Schiff Bases for Mild Steel in Acid Medium: Experimental, Theoretical, and Surface Study

Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations

Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption

Generating Efficient Quantum Chemistry Codes for Novel Architectures

Novel cost-effective and high-performance green inhibitor based on aqueous Peganum harmala seed extract for mild steel corrosion in HCl solution: Detailed experimental and electronic/atomic level computational explorations

Potential role of a novel green eco-friendly inhibitor in corrosion inhibition of mild steel in HCl solution: Detailed macro/micro-scale experimental and computational explorations

Electrochemical, Theoretical, and Surface Morphological Studies of Corrosion Inhibition Effect of Green Naphthyridine Derivatives on Mild Steel in Hydrochloric Acid

Experimental and computational study of penicillamine drug and cysteine as water-soluble green corrosion inhibitors of mild steel

Imidazolium-based ionic liquids as modulators of corrosion inhibition of SDS on mild steel in hydrochloric acid solutions: experimental and theoretical studies

Magnolia grandiflora leaves extract as a novel environmentally friendly inhibitor for Q235 steel corrosion in 1 M HCl: Combining experimental and theoretical researches