M. Krykunov

发表

Impurity hamiltonian for transition metal complexes based on the exact exchange for correlated electrons hybrid functional

M. Krykunov, Mykhaylo Krykunov, 2012 .

Bond type restricted radial distribution functions for accurate machine learning prediction of atomization energies

T. Woo, M. Krykunov, 2018, 1807.10301.

The implementation of a self-consistent constricted variational density functional theory for the description of excited states.

Mykhaylo Krykunov, Tom Ziegler, J. Cullen, 2012, The Journal of chemical physics.

Calculation of Verdet constants with time-dependent density functional theory: implementation and results for small molecules.

J. Autschbach, M. Krykunov, T. Ziegler, 2005, The Journal of chemical physics.

Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory.

M. Seth, J. Autschbach, M. Krykunov, 2007, The Journal of chemical physics.

On the use of the exact exchange optimized effective potential method for static response properties

M. Krykunov, T. Ziegler, 2009 .

Implementation of a hybrid DFT method for calculating NMR shieldings using Slater-type orbitals with spin-orbital coupling included. Applications to 187Os, 195Pt, and 13C in heavy-metal complexes.

E. van Lenthe, M. Krykunov, T. Ziegler, 2009, The journal of physical chemistry. A.

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.

J. Autschbach, M. Krykunov, T. Ziegler, 2014, Journal of chemical theory and computation.

Resonance vibrational Raman optical activity: a time-dependent density functional theory approach.

G. Schatz, L. Jensen, J. Autschbach, 2007, The Journal of chemical physics.

Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules.

G. Schatz, L. Jensen, J. Autschbach, 2006, The journal of physical chemistry. A.

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms.

M. Seth, J. Autschbach, M. Krykunov, 2008, The Journal of chemical physics.

Applications of Time-Dependent and Time-Independent Density Functional Theory to Electronic Transitions in Tetrahedral d(0) Metal Oxides.

M. Krykunov, T. Ziegler, I. Seidu, 2015, Journal of chemical theory and computation.

The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.

E. Kadantsev, M. Krykunov, T. Ziegler, 2010, Journal of chemical theory and computation.

Accurate Theoretical Description of the (1)La and (1)Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation.

S. Grimme, M. Krykunov, T. Ziegler, 2012, Journal of chemical theory and computation.

Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory.

J. Autschbach, M. Krykunov, Matthew D. Kundrat, 2006, The Journal of chemical physics.

The formulation of a self-consistent constricted variational density functional theory for the description of excited states

Mykhaylo Krykunov, Tom Ziegler, John M. Cullen, 2011 .

Constricted Variational Density Functional Theory Approach to the Description of Excited States.

M. Krykunov, T. Ziegler, I. Seidu, 2016, Topics in current chemistry.

Applications of time-dependent and time-independent density functional theory to Rydberg transitions.

M. Krykunov, T. Ziegler, I. Seidu, 2015, The journal of physical chemistry. A.

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

Peter G. Boyd, Jun Luo, T. Woo, 2020 .

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

J. Autschbach, M. Krykunov, T. Ziegler, 2014, Journal of chemical theory and computation.

The formulation of a constricted variational density functional theory for double excitations

M. Krykunov, T. Ziegler, I. Seidu, 2014 .

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.

M. Krykunov, T. Ziegler, 2010, The Journal of chemical physics.

A revised electronic Hessian for approximate time-dependent density functional theory.

M. Seth, J. Autschbach, M. Krykunov, 2008, The Journal of chemical physics.

Excited State Studies of Polyacenes Using the All-Order Constricted Variational Density Functional Theory with Orbital Relaxation.

Mykhaylo Krykunov, Florian Senn, M. Krykunov, 2015, The journal of physical chemistry. A.

Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications.

M. Krykunov, T. Ziegler, Mykhaylo Krykunov, 2013, Journal of chemical theory and computation.

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

Mykhaylo Krykunov, Jochen Autschbach, Tom Ziegler, 2009, The Journal of chemical physics.

Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet States.

M. Krykunov, T. Ziegler, Y. C. Park, 2016, Journal of chemical theory and computation.

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

M. Krykunov, T. Ziegler, Y. C. Park, 2015 .

Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions.

M. Seth, M. Krykunov, T. Ziegler, 2014, The Journal of chemical physics.

Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory.

J. Autschbach, M. Krykunov, 2007, The Journal of chemical physics.

Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory.

J. Autschbach, M. Krykunov, 2006, The Journal of chemical physics.

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

Tom K. Woo, Hana Dureckova, Mykhaylo Krykunov, 2019, The Journal of Physical Chemistry C.

Prediction of MOF performance in Vacuum-Swing Adsorption systems for post-combustion CO2 capture based on integrated molecular simulation, process optimizations, and machine learning models.

Kasturi Nagesh Pai, Sai Gokul Subraveti, Sean P. Collins, 2020, Environmental science & technology.

Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory.

J. Autschbach, M. Krykunov, 2005, The Journal of chemical physics.

Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximation

E. V. Lenthe, M. Krykunov, T. Ziegler, 2009 .

The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* Orbitals.

J. Cullen, M. Krykunov, T. Ziegler, 2011, Journal of chemical theory and computation.

A quantum chemical approach to the design of chiral negative index materials.

Alexander Baev, Mykhaylo Krykunov, Paras N Prasad, 2007, Optics express.

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

T. Woo, M. Krykunov, 2018, Journal of chemical theory and computation.

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

T. Woo, M. Krykunov, C. Demone, 2017, Journal of chemical theory and computation.