Caroline M. Krauter
Caroline M. Krauter
Senior Scientist, Schrödinger GmbH
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 084801, 2021
Heterometallic antenna− reactor complexes for photocatalysis
DF Swearer, H Zhao, L Zhou, C Zhang, H Robatjazi, JMP Martirez, ...
Proceedings of the National Academy of Sciences 113 (32), 8916-8920, 2016
Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation
L Zhou, C Zhang, MJ McClain, A Manjavacas, CM Krauter, S Tian, F Berg, ...
Nano letters 16 (2), 1478-1484, 2016
A new insight into gold (I)‐catalyzed hydration of alkynes: proton transfer
CM Krauter, ASK Hashmi, M Pernpointner
ChemCatChem 2 (10), 1226-1230, 2010
Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
M Wormit, DR Rehn, PHP Harbach, J Wenzel, CM Krauter, E Epifanovsky, ...
Molecular Physics 112 (5-6), 774-784, 2014
How to identify plasmons from the optical response of nanostructures
R Zhang, L Bursi, JD Cox, Y Cui, CM Krauter, A Alabastri, A Manjavacas, ...
ACS nano 11 (7), 7321-7335, 2017
Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order
CM Krauter, M Pernpointner, A Dreuw
The Journal of chemical physics 138 (4), 044107, 2013
A Configurational Switch Based on Iridium‐Catalyzed Allylic Cyclization: Application in Asymmetric Total Syntheses of Prosopis, Dendrobate, and Spruce Alkaloids
C Gnamm, K Brödner, CM Krauter, G Helmchen
Chemistry-A European Journal 15 (40), 10514-10532, 2009
Stereoselective Synthesis of 2, 6‐Disubstituted Piperidines Using the Iridium‐Catalyzed Allylic Cyclization as Configurational Switch: Asymmetric Total Synthesis of (+)‐241 D …
C Gnamm, CM Krauter, K Brödner, G Helmchen
Chemistry-A European Journal 15 (9), 2050-2054, 2009
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer
LD Chen, M Bajdich, JMP Martirez, CM Krauter, JA Gauthier, EA Carter, ...
Nature communications 9 (1), 1-8, 2018
Ultrafast branching in the excited state of coumarin and umbelliferone
CM Krauter, J Möhring, T Buckup, M Pernpointner, M Motzkus
Physical Chemistry Chemical Physics 15 (41), 17846-17861, 2013
Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals
T Tan, X Yang, CM Krauter, Y Ju, EA Carter
The Journal of Physical Chemistry A 119 (24), 6377-6390, 2015
Identification of Plasmons in Molecules with Scaled Ab Initio Approaches
CM Krauter, S Bernadotte, CR Jacob, M Pernpointner, A Dreuw
The Journal of Physical Chemistry C 119 (43), 24564-24573, 2015
Plasmons in molecules: Microscopic characterization based on orbital transitions and momentum conservation
CM Krauter, J Schirmer, CR Jacob, M Pernpointner, A Dreuw
The Journal of chemical physics 141 (10), 104101, 2014
Density and potential functional embedding: Theory and practice
K Yu, CM Krauter, JM Dieterich, EA Carter
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, 81-111, 2017
Density fitting and Cholesky decomposition of the two-electron integrals in local multireference configuration interaction theory
DB Krisiloff, CM Krauter, FJ Ricci, EA Carter
Journal of chemical theory and computation 11 (11), 5242-5251, 2015
Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling
CM Krauter, B Schimmelpfennig, M Pernpointner, A Dreuw
Chemical Physics 482, 286-293, 2017
Corrigendum to: Plasmon-Driven Dissociation of H2 on Gold Nanoclusters
F Libisch, CM Krauter, EA Carter
Zeitschrift für Physikalische Chemie 230 (1), 131-132, 2016
Molecular-Level Examination of Amorphous Solid Dispersion Dissolution
MA Faiz Afzal, K Lehmkemper, E Sobich, TF Hughes, DJ Giesen, T Zhang, ...
Molecular Pharmaceutics 18 (11), 3999-4014, 2021
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