Papers citing Computational predictions of energy materials using density functional theory
First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study
Inorganics · 2017-06-01
Anders Hellman, Baochang Wang
Read original paper ↗ ·Addressing the challenges of standalone multi-core simulations in molecular dynamics
Physical Sciences Reviews · 2017-07-01
Richard Opio Ocaya, J.J. Terblans
Read original paper ↗ ·An ab initio electronic transport database for inorganic materials
Scientific Data · 2017-07-04
Francesco Ricci, Wei Chen, Umut Aydemir, Gerald Jeffrey Snyder, Gian‐Marco Rignanese, Anubhav Jain, Geoffroy Hautier
Read original paper ↗ ·Mechanisms of Lithium Intercalation and Conversion Processes in Organic–Inorganic Halide Perovskites
ACS Energy Letters · 2017-07-14
James Alexander Dawson, Andrew J. Naylor, Christopher Eames, Matthew R. Roberts, Wei Zhang, Henry James Snaith, Peter George Bruce, M. Saiful Islam
Read original paper ↗ ·Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides
Chemistry of Materials · 2017-07-17
Wenhao Q. Sun, Aaron M. Holder, Bernardo Orvañanos, Elisabetta Arca, Andriy Zakutayev, Stephan Lany, Gerbrand Ceder
Read original paper ↗ ·Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis
The Journal of Chemical Physics · 2017-07-18
Eliezer Fernando Oliveira, Junqing Shi, Francisco Carlos Lavarda, Larry Lüer, Begoña Milián‐Medina, Johannes Gierschner
Read original paper ↗ ·High-Performance Pyrochlore-Type Yttrium Ruthenate Electrocatalyst for Oxygen Evolution Reaction in Acidic Media
Journal of the American Chemical Society · 2017-07-27
Jaemin Kim, Pei-Chieh Shih, Kai‐Chieh Tsao, Yung-Tin Frank Pan, Xi Yin, Cheng-Jun Sun, Hong Wei Yang
Read original paper ↗ ·Construction of ground-state preserving sparse lattice models for predictive materials simulations
npj Computational Materials · 2017-07-28
Wenxuan Huang, Alexander Urban, Ziqin Rong, Zhiwei Ding, Chuan Wen Luo, Gerbrand Ceder
Read original paper ↗ ·Electronic Structure Calculations of Hydrogen Storage in Lithium-Decorated Metal–Graphyne Framework
ACS Applied Materials & Interfaces · 2017-08-02
Sandeep Kumar, T. J. Dhilip Kumar
Read original paper ↗ ·Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
Computational Materials Science · 2017-08-04
Kiran Mathew, Joseph H. Montoya, Alireza Faghaninia, Shyam Dwarakanath, Muratahan Aykol, Hanmei Tang, Iek‐Heng Chu, Tess Smidt, Brandon J. Bocklund, Matthew K. Horton, John M. Dagdelen, Brandon M. Wood, Zi‐Kui Liu, Jeffrey B. Neaton, Shyue Ping Ong, Kristin Aslaug Persson, Anubhav Jain
Read original paper ↗ ·Revealing and exploiting hierarchical material structure through complex atomic networks
npj Computational Materials · 2017-08-04
Sebastian E. Ahnert, William P. Grant, Chris J. Pickard
Read original paper ↗ ·Predicting the Structure and Chemistry of Low‐Dimensional Materials
Unknown journal · 2017-08-09
Xiaohu Yu, Артем Ромаевич Оганов, Zhenhai Wang, Gabriele Saleh, Vinit Sharma, Qiang Zhu, Qinggao Wang, Xiang‐Feng Zhou, Ivan A. Popov, Alexander I. Boldyrev, Vladimir S. Baturin, Sergey V. Lepeshkin
Read original paper ↗ ·Influence of Inversion on Mg Mobility and Electrochemistry in Spinels
Chemistry of Materials · 2017-08-24
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Alexander Urban, Shou‐Hang Bo, Gerbrand Ceder
Read original paper ↗ ·Revealing and exploiting hierarchical material structure through complex atomic networks
Apollo (University of Cambridge) · 2017-08-24
Sebastian E. Ahnert, Grant, William P, Chris J. Pickard
Read original paper ↗ ·Materials and Systems for Organic Redox Flow Batteries: Status and Challenges
ACS Energy Letters · 2017-08-25
Xiaoliang Wei, Wenxiao Pan, Wentao Duan, Aaron Hollas, Zheng Yang, Bin Li, Zimin Nie, Jun Liu, David M. Reed, Wei Wang, Vincent Sprenkle
Read original paper ↗ ·On electronic structure and geometry of MoX2 (X = S, Se, Te) and black phosphorus by ab initio Simulation with various van der waals corrections
International Conference on Simulation of Semiconductor Processes and Devices · 2017-09-01
Yi-Chia Tsai, Yiming Li
Read original paper ↗ ·A universal strategy for the creation of machine learning-based atomistic force fields
npj Computational Materials · 2017-09-13
Tran Doan Huan, Rohit Batra, James Chapman, Sridevi Krishnan, Lihua Chen, Rampi Ramprasad
Read original paper ↗ ·Computational study of energy materials
Elsevier eBooks · 2017-09-16
Alexander Chroneos
Read original paper ↗ ·The curious case of two dimensional Si2BN: A high-capacity battery anode material
Nano Energy · 2017-09-20
Vivekanand Shukla, Rafael B. Araujo, Naresh K. Jena, Rajeev Ahuja
Read original paper ↗ ·Mining Materials Design Rules from Data: The Example of Polymer Dielectrics
Chemistry of Materials · 2017-10-03
Arun Mannodi‐Kanakkithodi, Tran Doan Huan, Rampi Ramprasad
Read original paper ↗ ·Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional
The Journal of Physical Chemistry C · 2017-10-06
Shuping Huang, Pragya Verma, Donald G. Truhlar
Read original paper ↗ ·Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning
Chemistry of Materials · 2017-10-19
Edward Kim, Kevin J. Huang, Adam Saunders, Andrew McCallum, Gerbrand Ceder, Elsa Olivetti
Read original paper ↗ ·Quantifying confidence in density functional theory predictions of magnetic ground states
Physical review. B./Physical review. B · 2017-10-26
Gregory Houchins, Venkatasubramanian Viswanathan
Read original paper ↗ ·Energetics of silica lithiation and its applications to lithium ion batteries
Electrochimica Acta · 2017-11-08
Germán Lener, Manuel Otero, Daniel Eugenio Barraco, Ezequiel P. M. Leiva
Read original paper ↗ ·High-Throughput Computing for Accelerated Materials Discovery
Springer eBooks · 2017-11-10
Wei Chen
Read original paper ↗ ·A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
Journal of Cheminformatics · 2017-11-14
Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi
Read original paper ↗ ·Accelerating the discovery of hidden two-dimensional magnets using machine learning and first principle calculations
Journal of Physics Condensed Matter · 2017-12-29
Itsuki Miyazato, Yuzuru Tanaka, KEISUKE G. TAKAHASHI
Read original paper ↗ ·Computational Quantum Mechanics
Undergraduate lecture notes in physics · 2018-01-01
Josh Izaac, Jingbo B. Wang
Read original paper ↗ ·Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures
MRS Advances · 2018-01-01
Lindsay Bassman Oftelie, Pankaj Rajak, Rajiv K. Kalia, Aiichiro Nakano, Fei Sha, Muratahan Aykol, Patrick Huck, Kristin Aslaug Persson, Jifeng Sun, David Joseph Singh, Priya D. Vashishta
Read original paper ↗ ·First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals
Unknown journal · 2018-01-01
Ji Liu
Read original paper ↗ ·Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys
Physical Chemistry Chemical Physics · 2018-01-01
Jose Manuel Ortiz‐Roldan, Gustavo Esteban-Manzanares, S. Lucarini, Sofı́a Calero, Javier Segurado, Francisco Montero‐Chacón, A. Rabdel Ruiz‐Salvador, Said Hamad
Read original paper ↗ ·Modeling of Charge Transfer at Dye-Semiconductor Interfaces in p-Type Solar Cells
Tampere University Institutional Repository (Tampere University) · 2018-01-01
Outi Vilhelmiina Kontkanen
Read original paper ↗ ·Nanocatalysts for hydrogen evolution reactions
Physical Chemistry Chemical Physics · 2018-01-01
Kasinath Ojha, Soumen Saha, Preeti Dagar, Ashok Kumar Ganguli
Read original paper ↗ ·Perspectives on the design of nanoparticle systems for catalysis
Faraday Discussions · 2018-01-01
C. M. Friend, Fang Xu
Read original paper ↗ ·The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools
Springer eBooks · 2018-01-01
Anubhav Jain, Joseph H. Montoya, Shyam Dwaraknath, Nils Edvin Richard Zimmermann, John M. Dagdelen, Matthew K. Horton, Patrick Huck, Donny Winston, Shreyas Cholia, Shyue Ping Ong, Kristin Aslaug Persson
Read original paper ↗ ·High Energy Density Dielectrics Based on PVDF‐Based Polymers
Energy Technology · 2018-01-03
Xinping Hu, Kewang Yi, Jie Liu, Baojin Chu
Read original paper ↗ ·Engineered Transport in Microporous Materials and Membranes for Clean Energy Technologies
Advanced Materials · 2018-01-08
Changyi Li, Stephen M. Meckler, Zachary P. Smith, Jonathan E. Bachman, Lorenzo Maserati, Jeffrey R. Long, Brett A. Helms
Read original paper ↗ ·Machine learning properties of binary wurtzite superlattices
Journal of Materials Science · 2018-01-12
Ghanshyam Pilania, Xiang-Yang Liu
Read original paper ↗ ·Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Nature Nanotechnology · 2018-02-05
Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Daniel Pierre Sohier, Ivano E. Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari
Read original paper ↗ ·Energy transduction ferroic materials
Materials Today · 2018-02-22
Wenxiu Gao, Raymond E. Brennan, Yong Sheng Hu, Manfred R. Wuttig, Guoliang Yuan, Eckhard Quandt, Shenqiang Ren
Read original paper ↗ ·Prediction of site occupancy of C15 Laves phase at finite temperature based on quasi-harmonic approximation model
Intermetallics · 2018-02-23
Zhenyi Wei, Yixu Yang, Jinchang Huang, Bo Wu, Baisheng Sa, Yeyan Huang, Shuliang Wang, Maohua Lin, Chi-Tay Tsai, Kewu Bai
Read original paper ↗ ·Critical role of electronic correlations in determining crystal structure of transition metal compounds
Bulletin of the American Physical Society · 2018-03-06
Tsung-Han Lee, Yongxin Yao, Vladan Stevanović, V. Dobrosavljević, Nicola Lanatà
Read original paper ↗ ·Study for material analogs of FeSb2 : Material design for thermoelectric materials
Physical Review Materials · 2018-03-16
Chang-Jong Kang, Gabriel Kotliar
Read original paper ↗ ·Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
Physical Review Materials · 2018-03-26
Vladan Stevanović, Ryan Trottier, Charles Musgrave, Félix Therrien, Aaron Holder, Peter Graf
Read original paper ↗ ·Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
Physical review. B./Physical review. B · 2018-03-27
Samuel Poncé, Elena R. Margine, Feliciano Giustino
Read original paper ↗ ·Inverse design in search of materials with target functionalities
Nature Reviews Chemistry · 2018-03-29
Alex Zunger
Read original paper ↗ ·Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2
Environmental Science & Technology · 2018-04-13
Joseph W. Bennett, Diamond T. Jones, Xu Ri Huang, Robert J. Hamers, Sara Elizabeth Mason
Read original paper ↗ ·Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors
The Journal of Physical Chemistry Letters · 2018-04-19
Zhi‐Hao Cui, Yuechao Wang, Min‐Ye Zhang, Xi Xu, Hong Yi Jiang
Read original paper ↗ ·Accelerating the discovery of materials for clean energy in the era of smart automation
Nature Reviews Materials · 2018-04-26
Daniel P. Tabor, Loı̈c M. Roch, Semion K. Saikin, Christoph Kreisbeck, Dennis Sheberla, Joseph H. Montoya, Shyam Dwaraknath, Muratahan Aykol, C. Ortiz, Hermann Tribukait, Carlos Amador‐Bedolla, Christoph Josef Brabec, Benji Maruyama, Kristin Aslaug Persson, Alán Aspuru‐Guzik
Read original paper ↗ ·The Promise and Challenges of Quantum Computing for Energy Storage
Joule · 2018-05-01
Alan Ho, Jarrod R. McClean, Shyue Ping Ong
Read original paper ↗ ·