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1

Synthesis and Stereochemical Properties of Chiral Square Complexes of Iron(II)

Thomas Bark, Alexander von Zelewsky, Dmitrij Rappoport, Markus Neuburger, Silvia Schaffner, Jérôme Lacour, Jonathan Jodry

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 291 KB

english, 2004

2

Basis-Set Quality and Basis-Set Bias in Molecular Property Calculations

Dr. Dmitrij Rappoport

Journal:

Year:

2011

Language:

english

File:

PDF, 794 KB

english, 2011

3

Property-optimized Gaussian basis sets for molecular response calculations

Rappoport, Dmitrij, Furche, Filipp

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 408 KB

english, 2010

4

Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules

Rappoport, Dmitrij, Furche, Filipp

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 341 KB

english, 2005

5

Photoinduced Intramolecular Charge Transfer in 4-(Dimethyl)aminobenzonitrile − A Theoretical Perspective

Rappoport, Dmitrij, Furche, Filipp

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 103 KB

english, 2004

6

Theoretische Chemie 2008

Rappoport, Dmitrij, Furche, Filipp

Journal:

Nachrichten aus der Chemie

Year:

2009

Language:

german

File:

PDF, 3.77 MB

german, 2009

7

Electronic structure calculations in arbitrary electrostatic environments

Watson, Mark A., Rappoport, Dmitrij, Lee, Elizabeth M. Y., Olivares-Amaya, Roberto, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 727 KB

english, 2012

8

Conformationally-locked metallomacrocycles—prototypes for a novel type of axial chirality

Chow, Hoi Shan, Constable, Edwin C., Frantz, Richard, Housecroft, Catherine E., Lacour, Jérôme, Neuburger, Markus, Rappoport, Dmitrij, Schaffner, Silvia

Journal:

New Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 1.03 MB

english, 2009

9

The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

Lockett, Matthew R., Lange, Heiko, Breiten, Benjamin, Heroux, Annie, Sherman, Woody, Rappoport, Dmitrij, Yau, Patricia O., Snyder, Philip W., Whitesides, George M.

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 697 KB

english, 2013

10

The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

Lockett, Matthew R., Lange, Heiko, Breiten, Benjamin, Heroux, Annie, Sherman, Woody, Rappoport, Dmitrij, Yau, Patricia O., Snyder, Philip W., Whitesides, George M.

Journal:

Angewandte Chemie

Year:

2013

Language:

english

File:

PDF, 673 KB

english, 2013

11

Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS?

Olivares-Amaya, Roberto, Rappoport, Dmitrij, Munoz, Philip A., Peng, Paul, Mazur, Eric, Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.66 MB

english, 2012

12

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

Rappoport, Dmitrij, Galvin, Cooper J., Zubarev, Dmitry Yu., Aspuru-Guzik, Alán

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 2.09 MB

english, 2014

13

Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates

Saikin, Semion K., Chu, Yizhuo, Rappoport, Dmitrij, Crozier, Kenneth B., Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 2.07 MB

english, 2010

14

Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases

Rappoport, Dmitrij, Shim, Sangwoo, Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 1.76 MB

english, 2011

15

Introducing Ionic and/or Hydrogen Bonds into the SAM//Ga 2 O 3 Top-Interface of Ag TS /S(CH 2 ) n T//Ga 2 O 3 /EGaIn Junctions

Bowers, Carleen M., Liao, Kung-Ching, Yoon, Hyo Jae, Rappoport, Dmitrij, Baghbanzadeh, Mostafa, Simeone, Felice C., Whitesides, George M.

Journal:

Year:

2014

Language:

english

File:

PDF, 2.20 MB

english, 2014

16

State-by-State Investigation of Destructive Interference in Resonance Raman Spectra of Neutral Tyrosine and the Tyrosinate Anion with the Simplified Sum-over-States Approach

Cabalo, Jerry B., Saikin, Semion K., Emmons, Erik D., Rappoport, Dmitrij, Aspuru-Guzik, Alán

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 736 KB

english, 2014

17

Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement.

Parkhill, John A., Rappoport, Dmitrij, Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 1.45 MB

english, 2011

18

Structure of endohedral fullerene Eu@C74

Rappoport, Dmitrij, Furche, Filipp

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 566 KB

english, 2009

19

On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters

Saikin, Semion K., Olivares-Amaya, Roberto, Rappoport, Dmitrij, Stopa, Michael, Aspuru-Guzik, Alán

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.50 MB

english, 2009

20

Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations

Hellweg, Arnim, Rappoport, Dmitrij

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.53 MB

english, 2015

21

Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions

Jinich, Adrian, Rappoport, Dmitrij, Dunn, Ian, Sanchez-Lengeling, Benjamin, Olivares-Amaya, Roberto, Noor, Elad, Even, Arren Bar, Aspuru-Guzik, Alán

Journal:

Scientific Reports

Year:

2014

Language:

english

File:

PDF, 359 KB

english, 2014

22

Characterizing the Metal–SAM Interface in Tunneling Junctions

Bowers, Carleen M., Liao, Kung-Ching, Zaba, Tomasz, Rappoport, Dmitrij, Baghbanzadeh, Mostafa, Breiten, Benjamin, Krzykawska, Anna, Cyganik, Piotr, Whitesides, George M.

Journal:

Year:

2015

Language:

english

File:

PDF, 631 KB

english, 2015

23

Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory

Rappoport, Dmitrij, Furche, Filipp

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 90 KB

english, 2007

24

Temperature-Dependent Conformations of a Membrane Supported Zinc Porphyrin Tweezer by 2D Fluorescence Spectroscopy

Widom, Julia R., Lee, Wonbae, Perdomo-Ortiz, Alejandro, Rappoport, Dmitrij, Molinski, Tadeusz F., Aspuru-Guzik, Alán, Marcus, Andrew H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.31 MB

english, 2013

25

Tunneling Across SAMs Containing Oligophenyl Groups

Bowers, Carleen M., Rappoport, Dmitrij, Baghbanzadeh, Mostafa, Simeone, Felice C., Liao, Kung-Ching, Semenov, Sergey N, Zaba, Tomasz, Cyganik, Piotr, Aspuru-Guzik, Alán, Whitesides, George M

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1017 KB

english, 2016

26

Charge Tunneling along Short Oligoglycine Chains

Baghbanzadeh, Mostafa, Bowers, Carleen M., Rappoport, Dmitrij, Żaba, Tomasz, Gonidec, Mathieu, Al-Sayah, Mohammad H., Cyganik, Piotr, Aspuru-Guzik, Alan, Whitesides, George M.

Journal:

Angewandte Chemie

Year:

2015

Language:

english

File:

PDF, 983 KB

english, 2015

27

Charge Tunneling along Short Oligoglycine Chains

Baghbanzadeh, Mostafa, Bowers, Carleen M., Rappoport, Dmitrij, Żaba, Tomasz, Gonidec, Mathieu, Al-Sayah, Mohammad H., Cyganik, Piotr, Aspuru-Guzik, Alan, Whitesides, George M.

Journal:

Angewandte Chemie International Edition

Year:

2015

Language:

english

File:

PDF, 999 KB

english, 2015

28

Anomalously Rapid Tunneling: Charge Transport across SAMs of Oligoethylene Glycol

Baghbanzadeh, Mostafa, Bowers, Carleen M., Rappoport, Dmitrij, Zaba, Tomasz, Yuan, Li, Kang, Kyungtae, Liao, Kung-Ching, Gonidec, Mathieu, Rothemund, Philipp, Cyganik, Piotr, Aspuru-Guzik, Alán, White

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 836 KB

english, 2017

29

Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle

Zubarev, Dmitry Yu, Rappoport, Dmitrij, Aspuru-Guzik, Alán

Journal:

Scientific Reports

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

30

Quadratic response properties from TDDFT: trials and tribulations

Parker, Shane M., Rappoport, Dmitrij, Furche, Filipp

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.66 MB

english, 2017

31

Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling

Sawaya, Nicolas P. D., Rappoport, Dmitrij, Tabor, Daniel P., Aspuru-Guzik, Alán

Journal:

Year:

2018

Language:

english

File:

PDF, 4.48 MB

english, 2018

32

Reaction Networks and the Metric Structure of Chemical Space(s)

Rappoport, Dmitrij

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 904 KB

english, 2019

33

Charge Transport through Self-assembled Monolayers of Monoterpenoids

Cafferty, Brian Joseph, Li, Yuan, Baghbanzadeh, Mostafa, Rappoport, Dmitrij, Beyzavi, M. Hassan, Whitesides, George M.

Journal:

Angewandte Chemie International Edition

Year:

2019

Language:

english

File:

PDF, 1.29 MB

english, 2019

34

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Rappoport, Dmitrij, Aspuru-Guzik, Alán

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 8.87 MB

english, 2019

35

Charge Transport through Self‐Assembled Monolayers of Monoterpenoids

Cafferty, Brian J., Yuan, Li, Baghbanzadeh, Mostafa, Rappoport, Dmitrij, Beyzavi, M. Hassan, Whitesides, George M.

Journal:

Angewandte Chemie

Year:

2019

Language:

english

File:

PDF, 1.16 MB

english, 2019

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