4.6 Article

Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Mechanism of Cu2+ ions uptake process by synthetic NaA zeolite from aqueous solution: Characterization, Kinetic, intra-crystalline diffusion and thermodynamic studies

Nibou Djamel et al.

Summary: The study examined the removal of Cu2+ ions onto synthetic zeolite NaA from aqueous solution through batch experiments. The Langmuir adsorption isotherm was found to fit best, with a maximum adsorption capacity of 202.76 mg/g. The kinetic parameters were calculated and the pseudo-first order model was determined to have the best fit according to the Akaike's information criteria. Additionally, the diffusion coefficients of Cu2+ ions through the Zeolite NaA were investigated using a corrected function and weighting coefficient based on the semi-empirical Fick's law.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Applied

Characterization of amorphous silica based catalysts using DFT computational methods

Frederik Tielens et al.

CATALYSIS TODAY (2020)

Review Chemistry, Physical

The Exploration of Chemical Reaction Networks

Jan P. Unsleber et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 71 (2020)

Article Nanoscience & Nanotechnology

First-Principles Characterization and Experimental Validation of the Solid-Solid Interface in a Novel Organosulfur Cathode for the Li-S Battery

Satyanarayana Bonakala et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

Article Chemistry, Physical

Quantum ESPRESSO toward the exascale

Paolo Giannozzi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Review Materials Science, Multidisciplinary

High-throughput determination of high-quality interdiffusion coefficients in metallic solids: a review

Jing Zhong et al.

JOURNAL OF MATERIALS SCIENCE (2020)

Review Physics, Applied

A review: wafer bonding of Si-based semiconductors

Shaoying Ke et al.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2020)

Article Multidisciplinary Sciences

Diffusion-Controlled Porous Crystalline Silicon Lithium Metal Batteries

John Collins et al.

ISCIENCE (2020)

Article Engineering, Electrical & Electronic

Comparison of Dark Current Random Telegraph Signals in Silicon and InSb-Based Photodetector Pixel Arrays

Clementine Durnez et al.

IEEE TRANSACTIONS ON ELECTRON DEVICES (2020)

Review Chemistry, Multidisciplinary

Efficiency progress of inverted perovskite solar cells

Xuesong Lin et al.

ENERGY & ENVIRONMENTAL SCIENCE (2020)

Review Chemistry, Physical

A review of aspects of additive engineering in perovskite solar cells

Apurba Mahapatra et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Review Chemistry, Analytical

Grafting of Diazonium Salts on Surfaces: Application to Biosensors

Dardan Hetemi et al.

BIOSENSORS-BASEL (2020)

Review Physics, Applied

Using metadynamics to explore complex free-energy landscapes

Giovanni Bussi et al.

NATURE REVIEWS PHYSICS (2020)

Article Chemistry, Physical

On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search

Satoshi Maeda et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Review Engineering, Biomedical

Review of titanium surface modification techniques and coatings for antibacterial applications

H. Chouirfa et al.

ACTA BIOMATERIALIA (2019)

Article Materials Science, Multidisciplinary

Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

Alexander Platonenko et al.

MATERIALS TODAY COMMUNICATIONS (2019)

Article Materials Science, Multidisciplinary

Heat and charge transport in bulk semiconductors with interstitial defects

Vitaly S. Proshchenko et al.

PHYSICAL REVIEW B (2019)

Article Chemistry, Physical

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

Matic Poberznik et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Review Materials Science, Multidisciplinary

Progress in corrosion science at atomic and nanometric scales

Vincent Maurice et al.

PROGRESS IN MATERIALS SCIENCE (2018)

Article Engineering, Electrical & Electronic

Simulation of Single Particle Displacement Damage in Silicon-Part II: Generation and Long-Time Relaxation of Damage Structure

Antoine Jay et al.

IEEE TRANSACTIONS ON NUCLEAR SCIENCE (2017)

Article Engineering, Electrical & Electronic

Molecular dynamics simulation of the early stages of self-interstitial clustering in silicon

Luis A. Marques et al.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2016)

Article Chemistry, Physical

Role of Alumina Coatings for Selective and Controlled Bonding of DNA on Technologically Relevant Oxide Surfaces

Theo Calais et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Article Materials Science, Multidisciplinary

Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

Mickael Trochet et al.

PHYSICAL REVIEW B (2015)

Article Physics, Applied

Atomic diffusion behavior in Cu-Al explosive welding process

S. Y. Chen et al.

JOURNAL OF APPLIED PHYSICS (2013)

Article Physics, Applied

Bringing aptamers into technologies: Impact of spacer terminations

M. Brut et al.

APPLIED PHYSICS LETTERS (2012)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Physics, Condensed Matter

Energy landscape of silicon tetra-interstitials using an optimized classical potential

Yaojun A. Du et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)

Article Chemistry, Physical

The electrostatic probe: a tool for the investigation of the A beta(1-16) peptide deformations using the static modes

Guillaume Renvez et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Engineering, Electrical & Electronic

From point defects to dislocation loops: A comprehensive modelling framework for self-interstitial defects in silicon

Ignacio Martin-Bragado et al.

SOLID-STATE ELECTRONICS (2008)

Article Physics, Condensed Matter

From compact point defects to extended structures in silicon

Y. A. Du et al.

EUROPEAN PHYSICAL JOURNAL B (2007)

Review Chemistry, Physical

Surface modification and functionalization through the self-assembled monolayer and graft polymerization

E Ruckenstein et al.

ADVANCES IN COLLOID AND INTERFACE SCIENCE (2005)

Review Chemistry, Physical

Chemistry of alumina, reactions in aqueous solution and its application in water treatment

B Kasprzyk-Hordern

ADVANCES IN COLLOID AND INTERFACE SCIENCE (2004)

Article Chemistry, Physical

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2000)