Marcos F. Calegari Andrade

university of california santa cruz

17H指数

67论文数

1.7K被引数

收录论文 28

发表时间

Diameter-dependent multiple proton jumps dictate hydronium and hydroxide transport in carbon nanotubes 直径依赖的多重质子跳跃主导碳纳米管中水合氢离子和氢氧根离子的传输

Physical Chemistry Chemical Physics

IF2.9

2026-08-12

OAAI

Marcos F. Calegari Andrade Corresponding Author; Margaret L. Berrens; Aleksandr Noy; Tuan Anh Pham Corresponding Author

How Silica Surface Chemistry Modulates Interfacial Water: Insights from Machine Learning Molecular Dynamics 二氧化硅表面化学如何调控界面水：机器学习分子动力学的见解

ACS Applied Materials & Interfaces

IF0

2026-05-19

OAAI

Cong Huy Pham; Margaret L. Berrens; Marcos F. Calegari Andrade; Nir Goldman; Daniel V. Esposito; Tadashi Ogitsu; Tuan Anh Pham

Controlling solvation in conducting redox polymers for selective electrochemical separation of nitrate from wastewater 通过控制导电氧化还原聚合物的溶剂化作用，实现对废水中硝酸盐的选择性电化学分离

Nature Communications

IF15.7

2025-11-20

OAAI

Shao-Wei Tsai; Alexandra Zagalskaya; Yurui Li; Ching-Yu Chen; Marcos Felipe Calegari Andrade; Riccardo Candeago; James F. Browning; A. Robert Hillman; Roland D. Cusick; Tuan Anh Pham; Xiao Su

Ion Transport in Carbon Nanotube Porins with a pH-Switchable Entrance Gate 碳纳米管孔道中具有pH可调控入口闸门的离子传输

NANO LETTERS

IF9.1

2025-11-01

PREAI

Abdullah, Jobaer; Andrade, Marcos Calegari; Zhulficar, Zhulfaa; Berrens, Margaret; Li, Zhongwu; Azom, Golam; Yao, Yun-Chiao; Rizer, Zachery; Li, Yunfeng; Zhao, Sidi; Pham, Tuan Anh; Wang, YuHuang; Noy, Aleksandr

Understanding the Role of Hydroxyl Functionalization in Linear Poly(Ethylenimine) for Oxidation-Resistant Direct Air Capture of CO2 理解线性聚乙烯亚胺中羟基官能化在抗氧化的直接空气捕集CO2中的作用

Advanced Sustainable Systems

IF6.1

2025-06-01

PREAI

Anthony J. Varni; Lucas S. Thigpen; Marcos F. Calegari Andrade; Maxwell A. T. Marple; Elwin Hunter-Sellars; Amitesh Maiti; Sichi Li; Simon H. Pang

Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study 冰表面分子指纹在和频产生光谱中的表征：一项基于第一性原理的机器学习研究

JACS AU

IF8.7

2025-02-07

OAAI

Berrens, Margaret L.; Andrade, Marcos F. Calegari; Fourkas, John T.; Pham, Tuan Anh; Donadio, Davide

Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces 氧化物-电解质界面双电层的分子尺度洞察

NATURE COMMUNICATIONS

IF15.7

2024-11-26

OAAI

Zhang, Chunyi; Andrade, Marcos F. Calegari; Goldsmith, Zachary K.; Raman, Abhinav S.; Li, Yifan; Piaggi, Pablo M.; Wu, Xifan; Car, Roberto; Selloni, Annabella

Competing Kinetic Consequences of CO2 on the Oxidative Degradation of Branched Poly(ethylenimine)

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2024-08-30

OAAI

Li, Sichi; Guta, Yoseph; Andrade, Marcos F. Calegari; Hunter-Sellars, Elwin; Maiti, Amitesh; Varni, Anthony J.; Tang, Paco; Sievers, Carsten; Pang, Simon H.; Jones, Christopher W.

Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations 通过机器学习潜在分子动力学模拟对TiO2纳米孔中质子转移的限制效应

ACS APPLIED MATERIALS & INTERFACES

IF8.2

2024-06-06

PREAI

Kwon, Hyuna; Andrade, Marcos F. Calegari; Ardo, Shane; Esposito, Daniel V.; Pham, Tuan Anh; Ogitsu, Tadashi

Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

CHEMISTRY OF MATERIALS

IF7

2024-04-22

PREAI

Jeong, Wonseok; Sun, Wenyu; Andrade, Marcos F. Calegari; Wan, Liwen F.; Willey, Trevor M.; Nielsen, Michael H.; Pham, Tuan Anh

Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO2 capture in liquid ammonia

CHEMICAL SCIENCE

IF7.4

2024-01-01

OAAI

Andrade, Marcos F. Calegari; Li, Sichi; Pham, Tuan Anh; Akhade, Sneha A.; Pang, Simon H.

Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2023-11-06

OAAI

Andrade, Marcos Calegari; Car, Roberto; Selloni, Annabella

Elucidating the water-anatase TiO2(101) interface structure using infrared signatures and molecular dynamics

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-09-13

OAAI

O'Connor, Christopher R.; Calegari Andrade, Marcos F.; Selloni, Annabella; Kimmel, Greg A.

High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-06-29

OAAI

Ko, Hsin-Yu; Andrade, Marcos F. Calegari; Sparrow, Zachary M.; Zhang, Ju-an; Distasio Jr, Robert A.

Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2023-05-15

OAAI

Li, Lesheng; Andrade, Marcos Calegari F.; Car, Roberto; Selloni, Annabella; Carter, Emily A.

Evaluating TROPOMI and MODIS performance to capture the dynamic of air pollution in Sa tilde o Paulo state: A case study during the COVID-19 outbreak

REMOTE SENSING OF ENVIRONMENT

IF11.4

2023-05-01

OAAI

Rudke, A. P.; Martins, J. A.; Hallak, R.; Martins, L. D.; de Almeida, D. S.; Beal, A.; Freitas, E. D.; Andrade, M. F.; Koutrakis, P.; Albuquerque, T. T. A.

Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution

ACS APPLIED MATERIALS & INTERFACES

IF8.2

2023-03-28

OAAI

Aydin, Fikret; Andrade, Marcos F. Calegari; Stinson, Robert S.; Zagalskaya, Alexandra; Schwalbe-Koda, Daniel; Chen, Zejie; Sharma, Shubham; Maiti, Amitesh; Esposito, Daniel V.; Ardo, Shane; Pham, Tuan Anh; Ogitsu, Tadashi

Water dissociation at the water-rutile TiO2(110) interface from ab initio-based deep neural network simulations

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2023-01-04

OAAI

Wen, Bo; Andrade, Marcos F. Calegari; Liu, Li-Min; Selloni, Annabella

Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture

CHEMICAL COMMUNICATIONS

IF4.2

2023-01-01

OAAI

Li, Sichi; Calegari Andrade, Marcos F. F.; Varni, Anthony J. J.; Russell-Parks, Glory A. A.; Braunecker, Wade A. A.; Hunter-Sellars, Elwin; Marple, Maxwell A. T.; Pang, Simon H. H.

When do short-range atomistic machine-learning models fall short?

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-01-21

OAAI

Yue, Shuwen; Muniz, Maria Carolina; Calegari Andrade, Marcos F.; Zhang, Linfeng; Car, Roberto; Panagiotopoulos, Athanassios Z.

研究方向