Výsledky vyhledávání - "Mykhaylo, Krykunov"

High-Performing Deep Learning Regression Models for Predicting Low-Pressure CO2 Adsorption Properties of Metal–Organic Frameworks

Autor: Mykhaylo Krykunov, Tom K. Woo, Jake Burner, Jun Luo, Peter G. Boyd, Ludwig Schwiedrzik

Publikováno v: The Journal of Physical Chemistry C. 124:27996-28005

Metal–organic frameworks (MOFs) have garnered interest as potential solid sorbent materials for postcombustion CO2 capture. With a seemingly infinite design space, high-throughput computational scr...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::231cc22024f558dbfa6938161871fdd1
https://doi.org/10.1021/acs.jpcc.0c06334

Zobrazit plný text záznamu

Prediction of MOF Performance in Vacuum Swing Adsorption Systems for Postcombustion CO2 Capture Based on Integrated Molecular Simulations, Process Optimizations, and Machine Learning Models

Autor: Sean P. Collins, Mykhaylo Krykunov, Tom K. Woo, Sai Gokul Subraveti, Kasturi Nagesh Pai, Thomas Burns, Arvind Rajendran

Publikováno v: Environmental Science & Technology. 54:4536-4544

Postcombustion CO2 capture and storage (CCS) is a key technological approach to reducing greenhouse gas emission while we transition to carbon-free energy production. However, current solvent-based CO2 capture processes are considered too energetical

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a3ff58c5931ade1db58944672a336d76
https://doi.org/10.1021/acs.est.9b07407

Zobrazit plný text záznamu

Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for Precombustion Carbon Capture

Autor: Hana Dureckova, Mykhaylo Krykunov, Mohammad Zein Aghaji, Tom K. Woo

Publikováno v: The Journal of Physical Chemistry C. 123:4133-4139

This work is devoted to the development of quantitative structure–property relationship (QSPR) models using machine learning to predict CO2 working capacity and CO2/H2 selectivity for precombustion...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::40e8aabec9e330c7e662a9c04c7a371c
https://doi.org/10.1021/acs.jpcc.8b10644

Zobrazit plný text záznamu

A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net Charge

Autor: Christopher Demone, Tom K. Woo, Jason W.-H. Lo, Mykhaylo Krykunov

Publikováno v: Journal of Chemical Theory and Computation. 13:2858-2869

Periodic frameworks that possess a net charge, such as zeolites, are an important class of materials in wide use. For guest-host interactions to be simulated in these materials, partial atomic charges are often used. In this work, we investigate two

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8da8f237c9e1ebc391674177691526a
https://doi.org/10.1021/acs.jctc.6b00998

Zobrazit plný text záznamu

Bond Type Restricted Property Weighted Radial Distribution Functions for Accurate Machine Learning Prediction of Atomization Energies

Autor: Tom K. Woo, Mykhaylo Krykunov

Publikováno v: Journal of chemical theory and computation. 14(10)

Understanding the performance of machine learning algorithms is essential for designing more accurate and efficient statistical models. It is not always possible to unravel the reasoning of neural networks. Here, we propose a method for calculating m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77f2205828aef57ddf1a977eedb07f5d
https://pubmed.ncbi.nlm.nih.gov/30148628

Zobrazit plný text záznamu

On the relation between adiabatic time dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational DFT

Autor: Tom Ziegler, Mykhaylo Krykunov, Young Choon Park

Publikováno v: Molecular Physics. 113:1636-1647

In ΔSCF density functional theory studies of a i → a transition one performs separate fully self-consistent field calculations on the ground state configuration (i)n (n = 1,2) and the excited state configuration (i)n − 1a. The excitation energy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::82da781d2bb8f55a37a6b4a1cae50bbb
https://doi.org/10.1080/00268976.2014.1003260

Zobrazit plný text záznamu

Applications of Time-Dependent and Time-Independent Density Functional Theory to Rydberg Transitions

Autor: Mykhaylo Krykunov, Tom Ziegler, Issaka Seidu

Publikováno v: The Journal of Physical Chemistry A. 119:5107-5116

We have benchmarked the performance of time-independent density functional theory (ΔSCF and RSCF-CV-DFT) in studies on Rydberg transitions employing five different standard functionals and a diffuse basis. Our survey is based on 71 triplet or single

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37b2ebb6ad906bb98660854254f66cc6
https://doi.org/10.1021/jp5082802

Zobrazit plný text záznamu

Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional

Autor: Mykhaylo Krykunov, Tom Ziegler, Jochen Autschbach

Publikováno v: Journal of Chemical Theory and Computation. 10:3980-3986

The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dep

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7e0d07660d53c9f48db0f868e994d6a
https://doi.org/10.1021/ct500385a

Zobrazit plný text záznamu

Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes

Autor: Hristina R. Zhekova, Mykhaylo Krykunov, Jochen Autschbach, Tom Ziegler

Publikováno v: Journal of Chemical Theory and Computation. 10:3299-3307

The first π → π* transition in a number of cyanine dyes was studied using both time dependent and time independent density functional methods using a coupled cluster (CC2) method as the benchmark scheme. On the basis of 10 different functionals,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db725ad738090506fa9187534905b6e1
https://doi.org/10.1021/ct500292c

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání