Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries

First principle density functional theory study on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries

(2022) ThankGod C. Egemonye et al.   Arabian Journal of Chemistry

Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries

(2022) Nabil Khossossi et al.   Nano Energy

Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes

(2022) Nabil Khossossi et al.   ELECTROCHIMICA ACTA

Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

(2022) Uzitem J. Undiandeye et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

(2022) Hitler Louis et al.   Materials Today Communications

Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies

(2022) Innocent Benjamin et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical Study on Tuning Band Gap and Electronic Properties of Atomically Thin Nanostructured MoS2/Metal Cluster Heterostructures

(2021) Saju Joseph et al.   ACS Omega

Simple Semiempirical Method for the Location Determination of HOMO and LUMO of Carbon Dots

(2021) Kaiqiang Wei et al.   Journal of Physical Chemistry C

Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory

(2021) Yuncai Mei et al.   Journal of Physical Chemistry Letters

Computational investigation of interaction between titanocene dichloride and nanoclusters (B12N12, B12P12, Al12N12 and Al12P12)

(2021) Mozhdeh Shabani et al.   MAIN GROUP CHEMISTRY

Risk management over the life cycle of lithium-ion batteries in electric vehicles

(2021) Paul A. Christensen et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Two-Dimensional Infrared Correlation Spectroscopy, Conductor-like Screening Model for Real Solvents, and Density Functional Theory Study on the Adsorption Mechanism of Polyvinylpolypyrrolidone for Effective Phenol Removal in an Aqueous Medium

(2021) Muhammad Ammar Mohammad Alwi et al.   ACS Omega

Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties

(2021) Aleksandr Kazachenko et al.   ACS Omega

Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory

(2021) Hitler Louis et al.   MATERIALS CHEMISTRY AND PHYSICS

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

(2020) Alistar Ottochian et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

In Situ X-ray Diffraction and X-ray Absorption Spectroscopic Studies of a Lithium-Rich Layered Positive Electrode Material: Comparison of Composite and Core–Shell Structures

(2020) Cyril Osereme Ehi-Eromosele et al.   ACS Applied Materials & Interfaces

Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation

(2020) R.A.P. Ribeiro et al.   APPLIED SURFACE SCIENCE

Charge-Sensitive Cluster−π Interactions Cause Altered Reactivity of Aln±,0 Clusters with Benzene: Enhanced Stability of Al13+Bz

(2020) Mengzhou Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of alkali-ion (Li, Na and K) intercalation in manganese hexacyanoferrate KxMnFe(CN)6 as cathode material

(2020) Yun Tang et al.   CHEMICAL ENGINEERING JOURNAL

DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study

(2020) Ehab Salih et al.   SUPERLATTICES AND MICROSTRUCTURES

Promises and Challenges of Next-Generation “Beyond Li-ion” Batteries for Electric Vehicles and Grid Decarbonization

(2020) Yaosen Tian et al.   CHEMICAL REVIEWS

Optimizing the electrochemical performance of Li2MnO3 cathode materials for Li-ion battery using solution combustion synthesis: Higher temperature and longer syntheses improves performance

(2020) Cyril O. Ehi-Eromosele et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Accurate equilibrium structures of methyl methacrylate and methacrylic acid by microwave spectroscopy and dispersion corrected calculations

(2019) S. Herbers et al.   JOURNAL OF CHEMICAL PHYSICS

NBO 7.0 : New vistas in localized and delocalized chemical bonding theory

(2019) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A review of lithium ion battery failure mechanisms and fire prevention strategies

(2019) Qingsong Wang et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Non-covalent interactions and spectroscopic study of chalcone derivative 1-(4-chlorophenyl)-3-(5-methylfuran-2-yl) prop-2-en-1-one

(2019) Seema Shukla et al.   JOURNAL OF MOLECULAR STRUCTURE

The effect of electric field on the cell voltage of inorganic AlN nanosheet based Na–ion batteries

(2018) Maziar Noei et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Predicting vapor liquid equilibria using density functional theory: A case study of argon

(2018) Himanshu Goel et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries

(2018) Razieh Razavi et al.   JOURNAL OF MOLECULAR MODELING

On bond-critical points in QTAIM and weak interactions

(2018) Christian R. Wick et al.   JOURNAL OF MOLECULAR MODELING

Surfactant-Assisted Synthesis of High Energy {010} Facets Beneficial to Li-Ion Transport Kinetics with Layered LiNi0.6Co0.2Mn0.2O2

(2018) Xiaokang Ju et al.   ACS Sustainable Chemistry & Engineering

Assessing the relative stability of copper oxide clusters as active sites of a CuMOR zeolite for methane to methanol conversion: size matters?

(2017) Dennis Palagin et al.   Nanoscale

DFT studies of stabilities and properties for X 3 Y 6 Z 9 borazine–like structures (X= B/Al, Y= N/P, Z= H/Me)

(2017) Kun Harismah et al.   SUPERLATTICES AND MICROSTRUCTURES

Review on High-Loading and High-Energy Lithium-Sulfur Batteries

(2017) Hong-Jie Peng et al.   Advanced Energy Materials

2D Materials Beyond Graphene for High-Performance Energy Storage Applications

(2016) Xiaoyan Zhang et al.   Advanced Energy Materials

A comparative examination of density functional performance against the ISOL24/11 isomerization energy benchmark

(2016) Sierra Rayne et al.   Computational and Theoretical Chemistry

Importance of weak interactions and conformational equilibrium in N -butyl- N -methylpiperidinium bis(trifluromethanesulfonyl) imide room temperature ionic liquids: Vibrational and theoretical studies

(2014) Madhulata Shukla et al.   VIBRATIONAL SPECTROSCOPY

Chemical shielding properties for BN, BP, AlN, and AlP nanocones: DFT studies

(2012) Mahmoud Mirzaei et al.   SUPERLATTICES AND MICROSTRUCTURES

Multiwfn: A multifunctional wavefunction analyzer

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

Electron Density Characteristics in Bond Critical Point (QTAIM) versus Interaction Energy Components (SAPT): The Case of Charge-Assisted Hydrogen Bonding

(2011) Barbara Bankiewicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Determination of Ensemble-Average Pairwise Root Mean-Square Deviation from Experimental B-Factors

(2010) Antonija Kuzmanic et al.   BIOPHYSICAL JOURNAL

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY