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Marcos Mandado

Universidade de Vigo

H指数:27

被引数:2,306

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Characterization of the phenolate-keto oxyluciferin/luciferase interactions in the S1 state by QM/MM energy decomposition analysis

通过QM/MM能量分解分析表征S1态下酚氧基-酮氧 Luciferin/Luciferase的相互作用

Computational Biology and Chemistry

IF3.1

2026-09-290

PRE

Unravelling the Role Played by Non-covalent Interactions in the Action Mechanism of PCDDs within Cells

Journal of Chemical Information and Modeling

IF5.3

2026-01-290

OA

On the Mechanism Responsible of the Varying Adsorption Affinities of CO2, N2 and H2O on Graphtriyne Membranes

关于CO2、N2和H2O在石墨炔膜上吸附亲和力变化机制的探讨

COMPUTATIONAL SCIENCE AND ITS APPLICATIONS-ICCSA 2025 WORKSHOPS, PT XII

IF0

2026-01-010

PRE

Molecular Graphene Nanoribbon Junctions

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2024-02-022

OAAI

Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives

有机金属物种中的亚稳态带电二聚体: 茂金属衍生物之间的氢键研究

INORGANIC CHEMISTRY

IF4.7

2023-09-271

OA

Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates

IF3.7

2023-04-292

OA

Effect of the QM Size , Basis Set , and Polarization on QM/MM Interaction Energy Decomposition Analysis

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-01-2012

OAAI

On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis

关于多氯二苯并二恶英和二苯并呋喃通过脂质膜的渗透: 经典MD和混合QM/mm-eda分析

IF3.6

2022-12-252

OAAI

MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2022-12-128

OA

Confinement on the optical response in h-BNCs: Towards highly efficient SERS-active 2D substrates

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2022-02-014

OA

A Highly Efficient Neutral Anion Receptor in Polar Environments by Synergy of Anion -π Interactions and Hydrogen Bonding

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-08-164

OAAI

Clar Goblet and Aromaticity Driven Multiradical Nanographenes

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2020-10-278

PREAI

From Pyridine Adduct of Borabenzene to (In)finite Graphene Architectures Functionalized with N → B Dative Bonds. Prototype Systems of Strong One- and Two-Photon Quantum Transitions Triggering Large Nonlinear Optical Responses

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2020-09-019

OAAI

Unimolecular Electrical Rectification Understood Through Electron Deformation Orbitals

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2020-07-222

PREAI

Detecting Molecular Plasmons by Means of Electron Density Descriptors

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2019-12-179

PREAI

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

IF9.1

2019-09-1614

OAAI

Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective

IF3.5

2019-04-214

OAAI

Ruthenium-Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs

IF4

2017-02-0568

OAAI

Competitive Paths for Methanol Decomposition on Ruthenium: A DFT Study

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2015-11-2522

PREAI

Analyzing the electric response of molecular conductors using electron deformation orbitals and occupied-virtual electron transfer

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2014-03-2723

PRE