Related references
Note: Only part of the references are listed.High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT
Xinfeng Diao et al.
SCIENTIFIC REPORTS (2022)
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
Chenru Duan et al.
CHEMICAL SCIENCE (2022)
Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory
Abhishek Mitra et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)
Machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery
Andrew S. Rosen et al.
MATTER (2021)
A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations
Nan He et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory
Hung Q. Pham et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory
Zhi-Hao Cui et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals
Juhwan Noh et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Unravelling the possibility of hydrogen storage on naphthalene dicarboxylate-based MOF linkers: a theoretical perspective
Pratibha Agarwala et al.
MOLECULAR PHYSICS (2020)
Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-Off in Multireference Diagnostics
Chenru Duan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Sensing mechanism elucidation of a europium(III)metal-organicframework selective to aniline: A theoretical insight by means of multiconfigurational calculations
Yoan Hidalgo-Rosa et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening
Fang Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo
Hayley R. Petras et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019
Yongchul G. Chung et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2019)
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Konstantinos D. Vogiatzis et al.
CHEMICAL REVIEWS (2019)
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
Manoj K. Kesharwani et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Local Descriptors of Dynamic and Nondynamic Correlation
Eloy Ramos-Cordoba et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
High-Throughput Screening of Lead-Free Perovskite-like Materials for Optoelectronic Applications
Ankit Jain et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Predicting electronic structure properties of transition metal complexes with neural networks
Jon Paul Janet et al.
CHEMICAL SCIENCE (2017)
Defects as Color Centers: The Apparent Color of Metal-Organic Frameworks Containing Cu2+-Based Paddle-Wheel Units
Kai Mueller et al.
ACS APPLIED MATERIALS & INTERFACES (2017)
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Rafael Gomez-Bombarelli et al.
NATURE MATERIALS (2016)
A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects
Stefan Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Multireference Character for 4d Transition Metal-Containing Molecules
Jiaqi Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Non-covalent Interactions of CO2 with Functional Groups of Metal-Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems
Konstantinos D. Vogiatzis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods
Mohammad R. Momeni et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Exploring the biological promiscuity of high-throughput screening hits through DFT calculations
Ramona Curpan et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2014)
Efficient Computational Screening of Organic Polymer Photovoltaics
Ilana Y. Kanal et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
The high-throughput highway to computational materials design
Stefano Curtarolo et al.
NATURE MATERIALS (2013)
A simple DFT-based diagnostic for nondynamical correlation
Uma R. Fogueri et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
Miroslav Rubes et al.
CHEMPHYSCHEM (2012)
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
Density functional theory with fractional orbital occupations
Jeng-Da Chai
JOURNAL OF CHEMICAL PHYSICS (2012)
Multireference Character for 3d Transition-Metal-Containing Molecules
Wanyi Jiang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
High-Throughput Screening of Metal-Organic Frameworks for CO2 Separation
Sangil Han et al.
ACS COMBINATORIAL SCIENCE (2012)
A high-throughput infrastructure for density functional theory calculations
Anubhav Jain et al.
COMPUTATIONAL MATERIALS SCIENCE (2011)
Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5
Mudit Dixit et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2011)
Understanding CO2 Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments
Lukas Grajciar et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
A diagnostic for determining the quality of single-reference electron correlation methods
Timothy J. Lee et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
Lukas Grajciar et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Graphical Processing Units for Quantum Chemistry
Ivan S. Ufimtsev et al.
COMPUTING IN SCIENCE & ENGINEERING (2008)
Assessing the performance of density functional theory for the electronic structure of metal-salens:: The d2-metals
John S. Sears et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Assessing the performance of density functional theory for the electronic structure of metal-salens:: The 3d0-metals
John S. Sears et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Share Paper
