Publications of Axel Koslowski
All genres
Journal Article (20)
2024
Journal Article
26 (21), pp. 15205 - 15220 (2024)
Code generation in ORCA: progress, efficiency and tight integration. Physical Chemistry Chemical Physics 2019
Journal Article
40 (4), pp. 638 - 649 (2019)
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry 2018
Journal Article
148 (24), 244108 (2018)
Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer. The Journal of Chemical Physics 2016
Journal Article
12 (9), pp. 4400 - 4422 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. Journal of Chemical Theory and Computation
Journal Article
7 (6), pp. 3879 - 3891 (2016)
Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant. Chemical Science
Journal Article
12 (3), pp. 1097 - 1120 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation
Journal Article
12 (3), pp. 1082 - 1096 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation 2014
Journal Article
118 (1), pp. 152 - 157 (2014)
Nonequilibrium H/D Isotope Effects from Trajectory-Based Nonadiabatic Dynamics. The Journal of Physical Chemistry A
Journal Article
4 (4), pp. 1886 - 1889 (2014)
Enhanced E → Z photoisomerisation in 2-aminoazobenzene. RSC Advances 2013
Journal Article
15 (28), pp. 11814 - 11821 (2013)
Periodic decay in the photoisomerisation of p-aminoazobenzene. Physical Chemistry Chemical Physics 2012
Journal Article
8 (7), pp. 2352 - 2358 (2012)
Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization. Journal of Chemical Theory and Computation
Journal Article
14 (35), pp. 12193 - 12201 (2012)
Photochemical Dynamics of E-iPr-Furylfulgide. Physical Chemistry Chemical Physics
Journal Article
8 (7), pp. 2272 - 2281 (2012)
Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform. Journal of Chemical Theory and Computation 2011
Journal Article
2, pp. 1506 - 1509 (2011)
Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics. Journal of Physical Chemistry Letters 2009
Journal Article
10, pp. 2041 - 2048 (2009)
Fluorophores as Optical Sensors for Local Forces. ChemPhysChem 2007
Journal Article
118, pp. 837 - 844 (2007)
Comparison of algorithms for conical intersection optimisation using semiempirical methods. Theoretical Chemistry Accounts 2005
Journal Article
109 (8), pp. 3606 - 3615 (2005)
Calculating Absorption Shifts for Retinal Proteins: Computational Challenges. The Journal of Physical Chemistry B
Journal Article
114 (1-3), pp. 84 - 89 (2005)
Generic implementation of semi-analytical CI gradients for NDDO-type methods. Theoretical Chemistry Accounts
Journal Article
109 (8), pp. 3606 - 3615 (2005)
Calculating absorption shifts for retinal proteins: Computational challenges. Journal of Physical Chemistry B 2003
Journal Article
24 (6), pp. 714 - 726 (2003)
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach. Journal of Computational Chemistry