Theoretical Study of TiO2 Anatase Surfaces via a CO IR Probe.

NIAID Data Ecosystem2026-05-10 收录

表面计算化学

红外光谱模拟

数据链接：

https://data.mendeley.com/datasets/fvf5khr284 数据链接链接失效反馈

官方服务：

资源简介：

The computational data supporting the paper "Theoretical Study of TiO2 Anatase Surfaces via a CO IR Probe".

创建时间：

2026-03-04

Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems

红外光谱模拟

凝聚相量子化学

An efficient approach for an accurate quantum mechanical (QM) modeling of infrared (IR) spectra of condensed-phase systems is described. An ensemble of energetically low-lying cluster structures of a

NIAID Data Ecosystem80

Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems

量子化学计算

红外光谱模拟

An efficient approach for an accurate quantum mechanical (QM) modeling of infrared (IR) spectra of condensed-phase systems is described. An ensemble of energetically low-lying cluster structures of a

NIAID Data Ecosystem60

PES15k potential energy surface from High-accuracy water potential energy surface for the calculation of infrared spectra.

分子势能面

红外光谱模拟

Fortran program for the PES15k potential

NIAID Data Ecosystem50

Consistent Analytical Second Derivatives of the Kohn–Sham DFT Energy in the Framework of the Conductor-Like Screening Model through Gaussian Charge Distributions

隐式溶剂模型能量导数

红外光谱模拟

The use of implicit solvation models such as the conductor-like screening model (COSMO) in quantum chemical calculations is very common, as both a rough estimate of solvation effects as well as a gene

NIAID Data Ecosystem60

Identifying the structure of supported metal catalysts using vibrational fingerprints from ab initio nanoscale models

催化剂结构表征

红外光谱模拟

The anharmonic infrared spectrum of adsorbed CO is simulated using density functional theory (DFT) to gain insight into the nature of Pd nanoparticles (NPs) supported on ceria. The authors systematica

DataCite Commons2026-03-12 更新50

Theoretical Study of TiO2 Anatase Surfaces via a CO IR Probe.

资源简介：

相关数据集