Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network

Identification of LiH and nanocrystalline LiF in the solid–electrolyte interphase of lithium metal anodes

(2021) Zulipiya Shadike et al.   Nature Nanotechnology

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species

(2021) Evan Walter Clark Spotte-Smith et al.   Scientific Data

The Exploration of Chemical Reaction Networks

(2020) Jan P. Unsleber et al.   Annual Review of Physical Chemistry

Perspective—Surface reactions of electrolyte with LiNixCoyMnzO2 cathodes for lithium ion batteries

(2020) Satu Heiskanen et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Electrolyte oxidation pathways in lithium-ion batteries

(2020) Bernardine Rinkel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetic Selectivity of Lithium Alkyl Carbonate Formation from Combination Reactions of Ethylene Carbonate Radical Anions

(2020) Mathew J. Boyer et al.   Journal of Physical Chemistry C

Recent Progress in Understanding Solid Electrolyte Interphase on Lithium Metal Anodes

(2020) Haiping Wu et al.   Advanced Energy Materials

Identifying the components of the solid–electrolyte interphase in Li-ion batteries

(2019) Luning Wang et al.   Nature Chemistry

Insights Into the Origin of Life: Did It Begin from HCN and H2O?

(2019) Tamal Das et al.   ACS Central Science

Autonomous discovery in the chemical sciences part I: Progress

(2019) Klavs F. Jensen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

(2018) Sebastian Dohm et al.   Journal of Chemical Theory and Computation

Facilitated Dissociation of Water in the Presence of Lithium Metal at Ambient Temperature as a Requisite for Lithium–Gas Reactions

(2018) Jin Shang et al.   Journal of Physical Chemistry C

Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

(2018) Colin A. Grambow et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient prediction of reaction paths through molecular graph and reaction network analysis

(2018) Yeonjoon Kim et al.   Chemical Science

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

(2018) Aiping Wang et al.   npj Computational Materials

Electrochemical potential window of battery electrolytes: the HOMO–LUMO misconception

(2018) Pekka Peljo et al.   Energy & Environmental Science

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

(2018) Aurelio Rodríguez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cryo-STEM mapping of solid–liquid interfaces and dendrites in lithium-metal batteries

(2018) Michael J. Zachman et al.   NATURE

Context-Driven Exploration of Complex Chemical Reaction Networks

(2017) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

Review—SEI: Past, Present and Future

(2017) E. Peled et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Methods for exploring reaction space in molecular systems

(2017) Amanda L. Dewyer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer

(2016) Yunsong Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

SEI Formation and Interfacial Stability of a Si Electrode in a LiTDI-Salt Based Electrolyte with FEC and VC Additives for Li-Ion Batteries

(2016) Fredrik Lindgren et al.   ACS Applied Materials & Interfaces

The state of understanding of the lithium-ion-battery graphite solid electrolyte interphase (SEI) and its relationship to formation cycling

(2016) Seong Jin An et al.   CARBON

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

(2016) Satoshi Maeda et al.   CHEMICAL RECORD

A unified set of experimental organometallic data used to evaluate modern theoretical methods

(2016) Rajesh K. Raju et al.   DALTON TRANSACTIONS

Electrolyte decomposition on Li-metal surfaces from first-principles theory

(2016) Mahsa Ebadi et al.   JOURNAL OF CHEMICAL PHYSICS

Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces

(2016) Kevin Leung et al.   Journal of Physical Chemistry C

Solid Electrolyte Interphase Growth and Capacity Loss in Silicon Electrodes

(2016) Alison L. Michan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of H2Evolution in LIBs: H2O Reduction vs. Electrolyte Oxidation

(2016) Michael Metzger et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Voltage Dependent Solid Electrolyte Interphase Formation in Silicon Electrodes: Monitoring the Formation of Organic Decomposition Products

(2015) Alison L. Michan et al.   CHEMISTRY OF MATERIALS

Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries

(2015) Fernando A. Soto et al.   CHEMISTRY OF MATERIALS

The Electrolyte Genome project: A big data approach in battery materials discovery

(2015) Xiaohui Qu et al.   COMPUTATIONAL MATERIALS SCIENCE

Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

(2015) Scott Habershon   JOURNAL OF CHEMICAL PHYSICS

Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods

(2015) Yury V. Suleimanov et al.   Journal of Chemical Theory and Computation

Heuristics-Guided Exploration of Reaction Mechanisms

(2015) Maike Bergeler et al.   Journal of Chemical Theory and Computation

Dielectric Constants for Quantum Chemistry and Li-Ion Batteries: Solvent Blends of Ethylene Carbonate and Ethyl Methyl Carbonate

(2015) David S. Hall et al.   Journal of Physical Chemistry C

A Catalytic Path for Electrolyte Reduction in Lithium-Ion Cells Revealed by in Situ Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy

(2015) Feifei Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reaction sampling and reactivity prediction using the stochastic surface walking method

(2015) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios

(2015) Fabio Pietrucci et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

(2014) Dmitrij Rappoport et al.   Journal of Chemical Theory and Computation

An automated method to find transition states using chemical dynamics simulations

(2014) Emilio Martínez-Núñez   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

(2014) José L. C. Fajín et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Navigating molecular space for reaction mechanisms: an efficient, automated procedure

(2014) Paul M. Zimmerman   MOLECULAR SIMULATION

Discovering chemistry with an ab initio nanoreactor

(2014) Lee-Ping Wang et al.   Nature Chemistry

Reduction Reactions of Carbonate Solvents for Lithium Ion Batteries

(2014) D. M. Seo et al.   ECS Electrochemistry Letters

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reduction of Carbonate Electrolytes and the Formation of Solid-Electrolyte Interface (SEI) in Lithium-Ion Batteries. 2. Radiolytically Induced Polymerization of Ethylene Carbonate

(2013) Ilya A. Shkrob et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate

(2013) Oleg Borodin et al.   Journal of Physical Chemistry C

Reduction of Carbonate Electrolytes and the Formation of Solid-Electrolyte Interface (SEI) in Lithium-Ion Batteries. 1. Spectroscopic Observations of Radical Intermediates Generated in One-Electron Reduction of Carbonates

(2013) Ilya A. Shkrob et al.   Journal of Physical Chemistry C

Oxidative Stability and Initial Decomposition Reactions of Carbonate, Sulfone, and Alkyl Phosphate-Based Electrolytes

(2013) Oleg Borodin et al.   Journal of Physical Chemistry C

Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy

(2013) Mengyun Nie et al.   Journal of Physical Chemistry C

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

Stereochemically Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms through Integer Linear Optimization

(2011) Eric L. First et al.   Journal of Chemical Information and Modeling

Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies

(2011) Kevin Leung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate

(2011) Jiamei Yu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Role of hydrogen bonds in acid-catalyzed hydrolyses of esters

(2011) Shinichi Yamabe et al.   THEORETICAL CHEMISTRY ACCOUNTS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

(2010) Kevin Leung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Solid Electrolyte Interphase – The Most Important and the Least Understood Solid Electrolyte in Rechargeable Li Batteries

(2009) Martin Winter   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Investigating the solid electrolyte interphase using binder-free graphite electrodes

(2007) S.-H. Kang et al.   JOURNAL OF POWER SOURCES