Neeraj Rai

Mississippi State University

H指数:26

被引数:2,599

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Single-Particle Insights Into the Electronic Structure and Enhanced Stability of CsPbBr3/FAPbBr3 Core/Crown Nanoplatelets at the Nanometer Scale (Small 44/2026)

单颗粒尺度下CsPbBr3/FAPbBr3核/冠纳米片层的电子结构与增强稳定性研究

Small

IF12.1

2026-08-100

OAAI

Effect of Solvent on the Local Structure; Dynamics; and Vibrational Density of States in Sn-BEA Zeolite

溶剂对Sn-BEA沸石中局部结构、动力学及振动态密度的影响

The Journal of Physical Chemistry C

IF3.2

2026-05-050

PRE

Single-Particle Insights Into the Electronic Structure and Enhanced Stability of CsPbBr3/FAPbBr3 Core/Crown Nanoplatelets at the Nanometer Scale

单颗粒尺度下CsPbBr3/FAPbBr3核/冠纳米片层的电子结构与增强稳定性研究

Small

IF12.1

2026-04-010

OAAI

Optimized Photoemission from Organic Molecules in 2D Layered Halide Perovskites

Journal of the American Chemical Society

IF15.6

2026-01-011

PRE

Python Library for Monte Carlo Simulations with Ab Initio and Machine-Learned Interatomic Potentials

用于蒙特卡洛模拟的Python库，支持从头算和机器学习型原子间势能

Journal of Chemical Theory and Computation

IF5.5

2025-10-070

PRE

Lifting Triplet Degeneracy Through Organic-Cation Driven Structural Perturbation to Modulate Luminescence of Sb3+-Doped Double Perovskite

通过有机阳离子驱动的结构扰动提升三重态简并，以调控Sb³⁺掺杂双钙钛矿的发光

Advanced Materials

IF26.8

2025-08-220

PRE

Nature of molybdenum carbide surfaces for catalytic hydrogen dissociation using machine-learned potentials: an ensemble-averaged perspective

CATALYSIS SCIENCE & TECHNOLOGY

IF4.2

2025-01-010

PRE

Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-06-101

PRE

Stimuli-responsive photoluminescent copper(I) halides for scintillation, anticounterfeiting, and light-emitting diode applications

用于闪烁，防伪和发光二极管应用的刺激响应光致发光铜 (I) 卤化物

AGGREGATE

IF13.7

2024-05-284

Regulation of quantum spin conversions in a single molecular radical

单分子自由基中量子自旋转换的调控

NATURE NANOTECHNOLOGY

IF34.9

2024-03-0619

PRE

Electronic properties and optical spectra of donor-acceptor conjugated organic polymers

SCIENTIFIC REPORTS

IF3.9

2023-12-076

OAAI

Designing molecules with a high-spin (quintet, S=2) ground state for magnetic and spintronic applications

MOLECULAR SYSTEMS DESIGN & ENGINEERING

IF3.2

2023-01-013

PRE

Pivotal Role of A-Site Cations in Tailoring the Band-Edge States, Optical Properties, and Stability of 0D Hybrid Indium Chlorides

CHEMISTRY OF MATERIALS

IF7

2022-12-148

PRE

Understanding speciation and solvation of glyphosate from first principles simulations

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2022-11-014

PRE

Evolution of the electronic structure in open-shell donor-acceptor organic semiconductors

开壳供体-受体有机半导体中电子结构的演变

NATURE COMMUNICATIONS

IF15.7

2021-10-0780

OAAI

Probing Interfacial Halogen-Bonding Effects with Halogenated Organic Dyes and a Lewis Base-Decorated Transition Metal-Based Redox Shuttle at a Metal Oxide Interface in Dye-Sensitized Solar Cells

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2021-08-0916

PREAI

Bimetallic Ru-Mo Phosphide Catalysts for the Hydrogenation of CO2 to Methanol

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

IF3.9

2020-03-0326

PREAI

Open-shell donor-π-acceptor conjugated metal-free dyes for dye-sensitized solar cells

MOLECULAR SYSTEMS DESIGN & ENGINEERING

IF3.2

2020-01-019

PREAI

Wide Potential Window Supercapacitors Using Open-Shell Donor-Acceptor Conjugated Polymers with Stable N-Doped States

使用具有稳定N掺杂态的开壳供体-受体共轭聚合物的宽电位窗超级电容器

ADVANCED ENERGY MATERIALS

IF26

2019-10-2967

OAAI

CO2 sorption in triethyl(butyl)phosphonium 2-cyanopyrrolide ionic liquid via first principles simulations

通过第一性原理模拟在三乙基 (丁基) phospho 2-氰基吡咯烷离子液体中吸附CO2

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2019-10-019

OAAI

Neeraj Rai

个人简介

教育背景

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