| ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014 | 482 | 2014 |
| ADF2017, SCM, theoretical chemistry EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Vrije Universiteit, 2017 | 401 | 2017 |
| ADF2017 EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... SCM, Theoretical Chemistry, 2017 | 196 | 2017 |
| 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 | 142 | 2020 |
| 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 | 136 | 2019 |
| 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 | 131 | 2009 |
| 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 | 113 | 2005 |
| Theoretical Chemistry EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... Vrije Universiteit, Amsterdam, The Netherlands https://www. scm. com, 2014 | 100 | 2014 |
| 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 | 92 | 2006 |
| 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 | 88 | 2007 |
| 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 | 85 | 2009 |
| 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 | 85 | 2006 |
| 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 | 84 | 2011 |
| 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 | 83 | 2012 |
| 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 | 82 | 2014 |
| 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 | 80 | 2006 |
| 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 | 71 | 2008 |
| 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 | 69 | 2007 |
| Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules M Krykunov, A Banerjee, T Ziegler, J Autschbach The Journal of chemical physics 122 (7), 2005 | 68 | 2005 |
| Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory M Krykunov, J Autschbach The Journal of chemical physics 126 (2), 2007 | 67 | 2007 |
Jochen AutschbachProfessor of Chemistry, University at Buffalo, State University of New YorkПотвърден имейл адрес: buffalo.edu
