Journal articles
-
S. M. Parker,
C. J. Schiltz,
The Journal of Chemical Physics,
153,
174109
(2020)
doi: 10.1063/5.0024372
"Surface hopping with cumulative probabilities: even sampling and improved reproducibility"
(accepted version)
(Scilight featured article )
-
S. Balasubramani,
G. P. Chen,
S. Coriani,
M. Diedenhofen,
M. S. Frank,
Y. J. Franzke,
F. Furche,
R. Grotjahn,
M. E. Harding,
C. Hättig,
A. Hellweg,
B. Helmich-Paris,
C. Holzer,
U. Huniar,
M. Kaupp,
A. Marefat Khah,
S. Karbalaei Khani,
T. Müller,
F. Mack,
B. D. Nguyen,
S. M. Parker,
E. Perlt,
D. Rappoport,
K. Reiter,
S. Roy,
M. Rückert,
G. Schmitz,
M. Sierka,
E. Tapavicza,
D. P. Tew,
C. van Wüllen,
V. K. Voora,
F. Weigend,
A. Wodyński,
J. M. Yu,
The Journal of Chemical Physics,
152,
184107
(2020)
doi: 10.1063/5.0004635
"TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations"
-
S. M. Parker,
S. Roy,
F. Furche,
Physical Chemistry Chemical Physics,
21,
18999-19010
(2019)
doi: 10.1039/C9CP03127H
"Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation"
-
M. Kubota,
S. Nainar,
S. M. Parker,
W. England,
F. Furche,
R. Spitale,
ACS Chemical Biology,
14,
1698-1707
(2019)
doi: 10.1021/acschembio.9b00079
"Expanding the Scope of RNA Metabolic Labeling with Vinyl Nucleosides and Inverse Electron-Demand Diels-Alder Chemistry"
-
S. M. Parker,
D. Rappoport,
F. Furche,
Journal of Chemical Theory and Computation,
14,
807-819
(2018)
doi: 10.1021/acs.jctc.7b01008
"Quadratic response properties from TDDFT: trials and tribulations"
-
M. Muuronen,
S. M. Parker,
E. Berardo,
A. Le,
M. Zwijnenburg,
F. Furche,
Chemical Science,
8,
2179-2183
(2017)
doi: 10.1039/C6SC04378J
"Mechanism of Photocatalytic Water Oxidation on Small TiO2 Nanoparticles"
-
S. M. Parker,
S. Roy,
and F. Furche,
The Journal of Chemical Physics,
145,
134105
(2016)
doi: 10.1063/1.4963749
"Unphysical divergences in response theory"
-
V. A. Nasluzov,
S. M. Parker,
A. Genest,
A. M. Shor,
E. A. Ivanova-Shor,
N. Rösch,
Kinetics and Catalysis,
56,
631
(2015)
doi: 10.1134/S0023158415050134
"Trinuclear tantalum clusters grafted to hydroxylated silica surfaces: A density-functional embedded-cluster study"
-
I. Kim,
S. M. Parker,
T. Shiozaki,
Journal of Chemical Theory and Computation,
11,
3636
(2015)
doi: 10.1021/acs.jctc.5b00429
"Orbital Optimization in the Active Space Decomposition Model"
-
S. M. Parker,
T. Shiozaki,
The Journal of Chemical Physics,
141,
211102
(2014)
doi: 10.1063/1.4902991
"Active space Decomposition with multiple sites: Density matrix renormalization group algorithm"
(2014 JCP Editors' Choice)
-
S. M. Parker,
M. Smeu,
I. Franco,
M. A. Ratner,
T. Seideman,
Nano Letters,
14,
4587
(2014)
doi: 10.1021/nl501629c
"Molecular Junctions: Can Pulling Influence Optical Controllability"
-
S. M. Parker,
T. Shiozaki,
Journal of Chemical Theory and Computation,
10,
3738
(2014)
doi: 10.1021/ct5004753
"Quasi-diabatic states from active space decomposition"
(ACS Editors' Choice on August 9, 2014)
-
S. M. Parker,
T. Seideman,
M. A. Ratner,
T. Shiozaki,
Journal of Physical Chemistry C,
118,
12700
(2014)
doi: 10.1021/jp505082a
"Model Hamiltonian analysis of singlet fission from first principles"
-
S. M. Parker,
T. Seideman,
M. A. Ratner,
T. Shiozaki,
The Journal of Chemical Physics,
139,
021108
(2013)
doi: 10.1063/1.4813827
"Active-space decomposition for molecular dimers"
-
Y. Wu,
V. A. Karttunen,
S. M. Parker,
A. Genest,
N. Rösch,
Organometallics,
32,
2363
(2013)
doi: 10.1021/om301236n
"Olefin Hydrosilylation Catalyzed by a Bis-N-Heterocyclic Carbene Rhodium Complex. A Density Functional Theory Study"
-
S. M. Parker,
M. A. Ratner,
T. Seideman,
Molecular Physics,
110,
1941
(2012)
doi: 10.1080/00268976.2012.695808
"Simulating strong field control of axial chirality using optimal control theory"
-
S. M. Parker,
M. A. Ratner,
T. Seideman,
The Journal of Chemical Physics,
135,
224301
(2011)
doi: 10.1063/1.3663710
"Coherent control of molecular torsion"
Book chapters
-
S. M. Parker,
F. Furche,
69-86, (2018), doi: 10.1007/978-981-10-5651-2_4
"Response theory and molecular properties"
in
Frontiers in Quantum Chemistry, edited by M. J. Wójcik, H. Nakatsuji, B. Kirtman, Y. Ozaki, Springer Singapore