Article
Chemistry, Physical
Iryna Knysh, Ivan Duchemin, Xavier Blase, Denis Jacquemin
Summary: This study presents a benchmark investigation of excited state potential energy surfaces using various theoretical models, focusing on 4-(dimethylamino)benzonitrile as a paradigmatic system. The results demonstrate that the BSE/GW approach can accurately reproduce the topology of the potential energy surfaces and predict vertical transition energies in good agreement with coupled cluster methods. Additionally, the BSE method is able to accurately describe solvent-induced changes in the excited states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Michal Andrzej Kochmaiv, Bo Durbeej, Adam Kubas
Summary: DMABN, a well-known model compound for dual fluorescence, was studied using nonadiabatic molecular dynamics simulations to resolve the interpretation of its transient absorption spectrum. The study successfully assigned spectral signals to specific excited-state structures by breaking down the calculated spectrum into contributions from twisted and nontwisted molecular geometries.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Analytical
Steven A. Diaz, David W. Mccamant
Summary: By improving the collection optics, we have developed two new diffuse reflectance-based femtosecond stimulated Raman spectroscopy (drFSRS) techniques for collecting Raman spectra of opaque systems. The experimental results demonstrate the current capabilities of collecting high-quality Raman spectra using drFSRS.
ANALYTICAL CHEMISTRY
(2023)
Article
Biochemical Research Methods
Rajeev Ranjan, Giovanni Costa, Maria Antonietta Ferrara, Mario Sansone, Luigi Sirleto
Summary: In this study, the relationship between hardware characteristics and image processing in SRS microscopy literature was explored, with a focus on statistical analysis of image noise. The results demonstrated an improvement in image denoising with the adapted singular spectrum analysis method.
JOURNAL OF BIOPHOTONICS
(2022)
Article
Chemistry, Physical
Arvind Barak, Nishant Dhiman, Floriane Sturm, Florian Rauch, Yapamanu Adithya Lakshmanna, Karen S. Findlay, Andrew Beeby, Todd B. Marder, Siva Umapathy
Summary: Photo-initiated intramolecular charge transfer plays a crucial role in donor-bridge-acceptor systems. The efficacy of this process can be enhanced by modifying internal coordinates, as supported by experimental and computational results.
Article
Biochemistry & Molecular Biology
Cheng Chen, J. Nathan Henderson, Dmitry A. Ruchkin, Jacob M. Kirsh, Mikhail S. Baranov, Alexey M. Bogdanov, Jeremy H. Mills, Steven G. Boxer, Chong Fang
Summary: This study systematically analyzed the vibrational properties of FP chromophores by using FSRS and quantum calculations. A bond-stretching mode characteristic of the quinoidal resonance structure was found to be present in most FPs and model chromophores, which can serve as a vibrational marker for interpreting chromophore-environment interactions and structural effects on the electronic properties of the chromophore.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Robin Grotjahn
Summary: The recently constructed local hybrid functional RSLH omega LH23ct-sir shows excellent performance in the benchmark problem of amino group twist and charge-transfer, and significantly improves errors for triplet excitation energies.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Mauro Falconieri, Serena Gagliardi, Flaminia Rondino, Michele Marrocco, Waruna D. Kulatilaka
Summary: Impulsive stimulated Raman scattering (ISRS) is a nonlinear pump-probe spectroscopy technique used to study vibrational modes, with recent studies showing its compatibility with Z-scan measurements to capture Kerr nonlinearities. This investigation establishes a consistent relationship between ISRS and Z-scan for the first time, allowing for calibrated measurements of the contributions of internal and external molecular modes to the nonlinear refractive index.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Physical
Alexander A. Korotkevich, Oleksandr O. Sofronov, Olivier Lugier, Sanghamitra Sengupta, Stefania Tanase, Huib J. Bakker
Summary: In this study, the researchers investigated the vibrational properties of carboxylate groups in UiO-66 metal-organic framework and their interactions with terephthalate linker ions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Arvind Barak, Nishant Dhiman, Floriane Sturm, Florian Rauch, Yapamanu Adithya Lakshmanna, Karen S. Findlay, Andrew Beeby, Todd B. Marder, Siva Umapathy
Summary: The compound DACM-DPA exhibits significant charge transfer character in the excited state in polar solvents. Transient absorption measurements show different excited-state lifetimes in n-hexane, acetonitrile, and methanol. Raman measurements reveal the structural dynamics and the formation of an intramolecular charge-separated state.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Luigi Sirleto, Rajeev Ranjan, Maria Antonietta Ferrara
Summary: This study investigates the importance of spectral resolution in femtosecond stimulated Raman scattering microscopy for separating overlapped Raman bands in biological samples. By manipulating pump and Stokes bandwidths and chirp-matching, the separation of protein and lipid bands has been demonstrated in the C-H region of great interest in biochemical studies.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Multidisciplinary
Xingyu Li, Songbo Li, Weiting Liu, Pengpeng Dong, Guoyuan Zheng, Yong Peng, Shuyi Mo, Nan Tian, Disheng Yao, Fei Long
Summary: This study proposes a collaborative passivation strategy using 4-(chloromethyl) benzonitrile as a solution additive for the fabrication of charge transporting layers. The proposed additive improves the wettability of the layers and reduces particle agglomeration, leading to enhanced photoelectric conversion efficiency and device stability of the inverted perovskite solar cells.
Article
Chemistry, Physical
Kevin Issler, Floriane Sturm, Jens Petersen, Marco Flock, Roland Mitric, Ingo Fischer, Lou Barreau, Lionel Poisson
Summary: We investigated the excited-state dynamics of 4-(dimethylamino)benzethyne using simulations and experiments. The simulations predicted a quick decay from the excited S-2 state to the S-1 state, causing a twist of the dimethylamino group. This twist inhibited the effective ionisation of the molecule, as revealed by time-resolved ionisation experiments and photoelectron spectra.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
E. Paris, C. W. Nicholson, S. Johnston, Y. Tseng, M. Rumo, G. Coslovich, S. Zohar, M. F. Lin, V. N. Strocov, R. Saint-Martin, A. Revcolevschi, A. Kemper, W. Schlotter, G. L. Dakovski, C. Monney, T. Schmitt
Summary: Investigations into magnetically ordered phases on the femtosecond timescale have provided significant insights into the influence of charge and lattice degrees of freedom on the magnetic sub-system. However, short-range magnetic correlations, such as those in spin-frustrated systems, are often inaccessible to many ultrafast techniques. Here, we demonstrate how time-resolved resonant inelastic X-ray scattering (trRIXS) can probe short-ranged magnetic dynamics in a charge-transfer insulator by detecting a Zhang-Rice singlet exciton.
NPJ QUANTUM MATERIALS
(2021)
Article
Physics, Applied
Chuan Zhang, Xiaohua Zhou, Yanni Wen, Yingying He
Summary: The generation of ultrashort pulses is crucial for studying the dynamic behaviors of matter on increasingly shorter timescales. By utilizing molecular modulation, sub-femtosecond pulse trains can be produced, allowing for the exploration of atomic-scale electron motion.
MODERN PHYSICS LETTERS B
(2022)
Article
Chemistry, Physical
Collins Nganou, Scott D. Kennedy, David W. McCamant
JOURNAL OF PHYSICAL CHEMISTRY B
(2016)
Article
Chemistry, Physical
Randy P. Sabatini, Brian Lindley, Theresa M. McCormick, Theodore Lazarides, William W. Brennessel, David W. McCamant, Richard Eisenberg
JOURNAL OF PHYSICAL CHEMISTRY B
(2016)
Article
Chemistry, Physical
Randy D. Mehlenbacher, Thomas J. McDonough, Nicholas M. Kearns, Matthew J. Shea, Yongho Joo, Padma Gopalan, Michael S. Arnold, Martin T. Zanni
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Biochemistry & Molecular Biology
Randy P. Sabatini, Michael F. Mark, Daniel J. Mark, Mark W. Kryman, Jacqueline E. Hill, William W. Brennessel, Michael R. Detty, Richard Eisenberg, David W. McCamant
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
(2016)
Article
Chemistry, Physical
Joohyun Lee, J. Reddy Challa, David W. McCamant
JOURNAL OF PHYSICAL CHEMISTRY B
(2017)
Article
Chemistry, Multidisciplinary
Alice Lay, Derek S. Wang, Michael D. Wisser, Randy D. Mehlenbacher, Yu Lin, Miriam B. Goodman, Wendy L. Mao, Jennifer A. Dionne
Article
Optics
Nicholas M. Kearns, Randy D. Mehlenbacher, Andrew C. Jones, Martin T. Zanni
Article
Chemistry, Physical
Michael F. Mark, Mark W. Kryman, Michael R. Detty, David W. McCamant
JOURNAL OF PHYSICAL CHEMISTRY C
(2018)
Article
Chemistry, Multidisciplinary
Guocan Li, Michael F. Mark, Hongjin Lv, David W. McCamant, Richard Eisenberg
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Physical
Xiwen Gong, Oleksandr Voznyy, Ankit Jain, Wenjia Liu, Randy Sabatini, Zachary Piontkowski, Grant Walters, Golam Bappi, Sergiy Nokhrin, Oleksandr Bushuyev, Mingjian Yuan, Riccardo Comin, David McCamant, Shana O. Kelley, Edward H. Sargent
Article
Chemistry, Multidisciplinary
Zachary Piontkowski, David W. McCarnant
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Physical
Zachary Piontkowski, Daniel J. Mark, Matthew A. Bedics, Randy Pat Sabatini, Michael F. Mark, Michael R. Detty, David W. McCamant
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Zachary Piontkowski, Yu-Chen Wang, Yu-Xiu Liu, Yi Zhao, David W. McCamant
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Chenyu Zheng, Michael F. Mark, Tyler Wiegand, Steven A. Diaz, Jeremy Cody, Frank C. Spano, David W. McCamant, Christopher J. Collison
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Juan S. Sandoval, David W. McCamant
Summary: Density functional theory (DFT) and time-dependent DFT (TD-DFT) are important methods for modeling electronically excited states of molecules. The choice of an appropriate exchange-correlation functional (XCF) for DFT is crucial, as it can affect the interpretation of results. In this study, we tested the performance of 12 different XCFs and TD-DFT to describe the excited-state potential energy surface of Bodipy and compared the results with resonance Raman spectra collected using femtosecond stimulated Raman spectroscopy (FSRS). Our analysis revealed that using vertical absorption energies may not be a good criterion for determining the best XCF for a given molecular system. We also found that FSRS provides a new way to benchmark the excited-state performance of XCFs for fluorescent dyes.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)