Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports

Modulating electric field distribution by alkali cations for CO2 electroreduction in strongly acidic medium

(2022) Jun Gu et al.   Nature Catalysis

Atomically Thin, Ionic–Covalent Organic Nanosheets for Stable, High‐Performance Carbon Dioxide Electroreduction

(2022) Yun Song et al.   ADVANCED MATERIALS

Theoretical Study on the Electro-Reduction of Carbon Dioxide to Methanol Catalyzed by Cobalt Phthalocyanine

(2022) Le-Le Shi et al.   INORGANIC CHEMISTRY

Metal-Coordinated Phthalocyanines as Platform Molecules for Understanding Isolated Metal Sites in the Electrochemical Reduction of CO2

(2022) Qiaowan Chang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective and High Current CO2 Electro-Reduction to Multicarbon Products in Near-Neutral KCl Electrolytes

(2021) Xiao Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Heterogeneous Molecular Catalysts of Metal Phthalocyanines for Electrochemical CO2 Reduction Reactions

(2021) Yueshen Wu et al.   ACCOUNTS OF CHEMICAL RESEARCH

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

How to Manipulate Through-Space Conjugation and Clusteroluminescence of Simple AIEgens with Isolated Phenyl Rings

(2021) Jianyu Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highlights and challenges in the selective reduction of carbon dioxide to methanol

(2021) Sara Navarro-Jaén et al.   Nature Reviews Chemistry

Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe2 and WTe2 Based on Grand Canonical Potential Kinetics

(2021) Jie Song et al.   ACS Applied Materials & Interfaces

Molecularly Dispersed Cobalt Phthalocyanine Mediates Selective and Durable CO 2 Reduction in a Membrane Flow Cell

(2021) Xuefeng Wu et al.   ADVANCED FUNCTIONAL MATERIALS

Magnetic nanoribbons with embedded cobalt grown inside single-walled carbon nanotubes

(2021) Denis M. Krichevsky et al.   Nanoscale

Substrate strain tunes operando geometric distortion and oxygen reduction activity of CuN2C2 single-atom sites

(2021) Guokang Han et al.   Nature Communications

Bandgap tuning of two-dimensional materials by sphere diameter engineering

(2020) Mengqi Zeng et al.   NATURE MATERIALS

Molecular enhancement of heterogeneous CO2 reduction

(2020) Dae-Hyun Nam et al.   NATURE MATERIALS

Iron phthalocyanine with coordination induced electronic localization to boost oxygen reduction reaction

(2020) Kejun Chen et al.   Nature Communications

Zwitterionic ultrathin covalent organic polymers for high-performance electrocatalytic carbon dioxide reduction

(2020) Yun Song et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

Electrochemical CO2 Reduction: Classifying Cu Facets

(2019) Alexander Bagger et al.   ACS Catalysis

Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels

(2019) Yuvraj Y. Birdja et al.   Nature Energy

Aqueous Electrochemical Reduction of Carbon Dioxide and Carbon Monoxide into Methanol with Cobalt Phthalocyanine

(2019) Etienne Boutin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

(2019) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Domino electroreduction of CO2 to methanol on a molecular catalyst

(2019) Yueshen Wu et al.   NATURE

Design of Single-Atom Co–N5 Catalytic Site: A Robust Electrocatalyst for CO2 Reduction with Nearly 100% CO Selectivity and Remarkable Stability

(2018) Yuan Pan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An In Situ XAS Study of the Cobalt Rhenium Catalyst for Ammonia Synthesis

(2018) Karina Mathisen et al.   TOPICS IN CATALYSIS

Elucidating the Reactivity and Mechanism of CO2 Electroreduction at Highly Dispersed Cobalt Phthalocyanine

(2018) Minghui Zhu et al.   ACS Energy Letters

The quantum mechanics-based polarizable force field for water simulations

(2018) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

(2017) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Highly selective and active CO2 reduction electrocatalysts based on cobalt phthalocyanine/carbon nanotube hybrid structures

(2017) Xing Zhang et al.   Nature Communications

Supported Cobalt Polyphthalocyanine for High-Performance Electrocatalytic CO 2 Reduction

(2017) Na Han et al.   Chem

Polarization conversion when focusing cylindrically polarized vortex beams

(2016) Alexey P. Porfirev et al.   Scientific Reports

In Situ Formation of Metal Oxide Nanocrystals Embedded in Laser-Induced Graphene

(2015) Ruquan Ye et al.   ACS Nano

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

One-Dimensional Molecular Crystal of Phthalocyanine Confined into Single-Walled Carbon Nanotubes

(2015) Laurent Alvarez et al.   Journal of Physical Chemistry C

Tuning the Optical, Magnetic, and Electrical Properties of ReSe2 by Nanoscale Strain Engineering

(2015) Shengxue Yang et al.   NANO LETTERS

Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies

(2015) Hong Li et al.   NATURE MATERIALS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Electrocatalytic Conversion of Carbon Dioxide to Methane and Methanol on Transition Metal Surfaces

(2014) Kendra P. Kuhl et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Single-Molecule Magnet Behavior with a Single Metal Center Enhanced through Peripheral Ligand Modifications

(2011) Titel Jurca et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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Gabedit-A graphical user interface for computational chemistry softwares

(2010) Abdul-Rahman Allouche   JOURNAL OF COMPUTATIONAL CHEMISTRY

Strain-Induced Pseudo-Magnetic Fields Greater Than 300 Tesla in Graphene Nanobubbles

(2010) N. Levy et al.   SCIENCE

Strong Interactions in Dye-Sensitized Interfaces

(2008) P. Palmgren et al.   Journal of Physical Chemistry C