Следене
Mykhaylo Krykunov
Mykhaylo Krykunov
Research Associate, Department of Chemistry and Biomolecular Sciences, University of Ottawa
Потвърден имейл адрес: uottawa.ca
Заглавие
Позовавания
Позовавания
Година
ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014
4642014
ADF2017, SCM, Theoretical Chemistry
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
Vrije Universiteit, 2017
2312017
ADF2017
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
SCM, Theoretical Chemistry, 2017
1982017
Prediction of MOF Performance in Vacuum Swing Adsorption Systems for Postcombustion CO2 Capture Based on Integrated Molecular Simulations, Process …
TD Burns, KN Pai, SG Subraveti, SP Collins, M Krykunov, A Rajendran, ...
Environmental science & technology 54 (7), 4536-4544, 2020
1352020
Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for …
H Dureckova, M Krykunov, MZ Aghaji, TK Woo
The Journal of Physical Chemistry C 123 (7), 4133-4139, 2019
1332019
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
T Ziegler, M Seth, M Krykunov, J Autschbach, F Wang
The Journal of Chemical Physics 130 (15), 2009
1282009
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory
M Krykunov, J Autschbach
The Journal of chemical physics 123 (11), 2005
1122005
Theoretical Chemistry
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
Vrije Universiteit, Amsterdam, The Netherlands https://www. scm. com, 2014
982014
ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 2017
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
Google Scholar There is no corresponding record for this reference, 0
96
SCM, theoretical chemistry
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
ADF2012 1, 2013
922013
Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute …
J Autschbach, L Jensen, GC Schatz, YCE Tse, M Krykunov
The Journal of Physical Chemistry A 110 (7), 2461-2473, 2006
912006
Resonance vibrational Raman optical activity: A time-dependent density functional theory approach
L Jensen, J Autschbach, M Krykunov, GC Schatz
The Journal of chemical physics 127 (13), 2007
872007
Hybrid density functional calculations of nuclear magnetic shieldings using Slater‐type orbitals and the zeroth‐order regular approximation
M Krykunov, T Ziegler, E Lenthe
International Journal of Quantum Chemistry 109 (8), 1676-1683, 2009
852009
Applications of time dependent and time independent density functional theory to the first π to π* transition in cyanine dyes
H Zhekova, M Krykunov, J Autschbach, T Ziegler
Journal of Chemical Theory and Computation 10 (8), 3299-3307, 2014
822014
The implementation of a self-consistent constricted variational density functional theory for the description of excited states
T Ziegler, M Krykunov, J Cullen
The Journal of Chemical Physics 136 (12), 2012
822012
Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time …
M Krykunov, MD Kundrat, J Autschbach
The Journal of chemical physics 125 (19), 2006
822006
The formulation of a self-consistent constricted variational density functional theory for the description of excited states
J Cullen, M Krykunov, T Ziegler
Chemical Physics 391 (1), 11-18, 2011
812011
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory
M Krykunov, J Autschbach
The Journal of chemical physics 125 (3), 2006
792006
A revised electronic Hessian for approximate time-dependent density functional theory
T Ziegler, M Seth, M Krykunov, J Autschbach
The Journal of chemical physics 129 (18), 2008
712008
A quantum chemical approach to the design of chiral negative index materials
A Baev, M Samoc, PN Prasad, M Krykunov, J Autschbach
Optics Express 15 (9), 5730-5741, 2007
702007
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Статии 1–20