Quantum Chemical Codes - Catalysis

Relevant Publications

Plugin-based interoperability and ecosystem management for the MolSSI Driver Interface Project.

Issue Release: 2024

Reinforcement learning for in silico determination of adsorbate-substrate structures.

Issue Release: 2024

Linear Scaling Incremental Scheme for Correlation Energies with Embedding Generated Virtuals.

Issue Release: 2024

Delocalization-ratio analysis of 3-center bonding in position-space for closo-boranes and related systems: Approaching the styx picture and beyond.

Issue Release: 2024

Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films.

Issue Release: 2023

Non-conjugated Bis-(dithienylethene)-naphthalenediimide as a Dynamic Anti-counterfeiting Agent: Driving the Wheel of Photoswitching Enactment.

Issue Release: 2023

Tunable Band Engineering Management on Perovskite MAPbBr /COFs Nano-Heterostructures for Efficient S-S Coupling Reactions.

Issue Release: 2023

Self-powered solar-blind detector array based on ε-GaO Schottky photodiodes for dual-mode binary UV communication.

Issue Release: 2023

QMLMaterial─A Quantum Machine Learning Software for Material Design and Discovery.

Issue Release: 2023

Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions.

Issue Release: 2023

Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase.

Issue Release: 2023

A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation.

Issue Release: 2023

NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase.

Issue Release: 2022

Opportunities and challenges of applying advanced X-ray spectroscopy to actinide and lanthanide N-donor ligand systems.

Issue Release: 2022

ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs.

Issue Release: 2022

High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method.

Issue Release: 2022

Efficient evaluation of electrostatic potential with computerized optimized code.

Issue Release: 2021

Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.

Issue Release: 2021

Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers.

Issue Release: 2021

Multidimensional Free Energy and Accelerated Quantum Library Methods Provide a Gateway to Glycoenzyme Conformational, Electronic, and Reaction Mechanisms.

Issue Release: 2021

How are Periodic Audits Conducted?

What are the Future Prospects for Non-Standard Amino Acids in Catalysis?

What are Auto Exhaust Catalysts?

Why is the E Curve Important?

How Do Catalytic Processes Help in Drug Delivery for Eye Conditions?

What Are the Benefits of Using Catalysts in Heating Systems?

What is a Smoothing Constant?

How Do Chemical Modifications Affect Industrial Applications?

How to Use Patent Classifications?

What is Automated Patterning in Catalysis?

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