Journal

Physical Chemistry Chemical Physics

ISSN 1463-9076 · Royal Society of Chemistry

OpenAlex S181332294

Published here

91 counted works of 92 linked

YearTitleAcademicsSources
2026 Enhancing spin coherence of an optically addressed molecular qubit by nuclear spin hyperpolarization Yifan Quan GS
2025 A Coarse-Grained Simulation Toolkit for Metal–Organic Framework Synthesis Phillip Milner CV GS
2025 Low-energy pathways lead to self-healing defects in CsPbBr3 John A. Marohn GS
2025 Substituent effect on the excited state dynamics of bistable photochromic hydrazones Ivan Aprahamian CV OA
2024 pH-Controlled enzymatic computing for digital circuits and neural networks Eunsuk Kim OA GS
2024 Quantum Chemical Modeling of Hydrogen Binding in Metal–Organic Frameworks: Validation, Insight, Predictions and Challenges Jeffrey R. Long CV
2024 Targeted synthesis of gold nanorods and characterization of their tailored surface properties using optical and X-ray spectroscopy Emily Sprague-Klein CV OA GS
2024 Understanding 2p Core-Level Excitons of Late Transition Metals by Analysis of Mixed-Valence Copper in a Metal–Organic Framework Jeffrey R. Long CV
2023 Two-photon chemistry of tetrahydrofuran in clathrate hydrates Christoph Rose-Petruck OA GS
2022 Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach Joonho Lee GS
2022 Photoelectron spectroscopy of cryogenically cooled NiO− 2 via slow photoelectron velocity-map imaging Marissa Weichman CV OA
2022 Probing Growth of Metal–Organic Frameworks with X-Ray Scattering and Vibrational Spectroscopy Jeffrey R. Long CV
2022 Probing the Electronic Structure and Spectroscopy of the Pyrrolyl and Imidazolyl Radicals using High Resolution Photoelectron Imaging of Cryogenically-Cooled Anions Lai-Sheng Wang CV
2022 Resonant Two-Photon Photoelectron Imaging and Adiabatic Detachment Processes from Bound Vibrational Levels of Dipole-Bound States Lai-Sheng Wang CV
2021 A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies Joonho Lee GS
2021 Detection of Ligand Binding to Glycopolymers Using Saturation Transfer Difference NMR Amit Basu CV OA
2021 Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes Robert A. DiStasio Jr. OA GS
2021 Quantum computing and quantum information storage Kang-Kuen Ni OA GS
2021 Ultrafast Conformational Dynamics of Rydberg-excited N-Methyl Piperidine Peter Weber CV
2021 Ultrafast evolution of the complex dielectric function of monolayer WS 2 after photoexcitation Xiaoyang Zhu OA GS
2020 Advances and challenges for experiment and theory for multi-electron multi-proton at electrified solid-liquid interfaces Sharon Hammes-Schiffer CV GS
2020 Formic acid catalyzed isomerization and adduct formation of an isoprene-derived Criegee intermediate: experiment and theory Patrick J. Walsh OA GS
2020 Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States Diptarka Hait CV OA
2020 Probing ultracold chemistry using ion spectrometry Kang-Kuen Ni CV GS
2020 Raman spectrum and polarizability of liquid water from deep neural networks Roberto Car GS
2019 Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations Diptarka Hait CV OA
2019 Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenes Joonho Lee GS
2019 Symmetry controlled excited state dynamics Peter Weber CV
2019 Time-resolved radiation chemistry: femtosecond photoelectron spectroscopy of electron attachment and photodissociation dynamics in iodide–nucleobase clusters Alice Kunin GS
2019 Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study Eric Arsenault GS
2018 Binary Mixture of Charged Colloids: New Route to Synthesize Disordered Hyperuniform Materials Salvatore Torquato CV OA
2018 Coupling free radical catalysis, climate change, and human health James G. Anderson CV OA
2018 Enhancing Low-Field Magnetoresistance in Magnetite Nanoparticles via Zinc Substitution Shouheng Sun CV OA
2018 How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry Diptarka Hait CV OA
2018 Two dimensional crowding effects on protein folding at interfaces observed by chiral vibrational sum frequency generation spectroscopy E. Chui-Ying Yan CV OA
2018 When is electronic friction reliable for dynamics at a molecule-metal interface? Joseph Subotnik CV GS
2017 Cations induce shape remodeling of negatively charged phospholipid membranes Tobias Baumgart GS
2017 Coherence in Nonradiative Transitions: Internal Conversion in Rydberg-Excited N-Methyl and N-Ethyl Morpholine Peter Weber CV
2017 Photophysical characterization and time-resolved spectroscopy of a anthradithiophene dimer: exploring the role of conformation in singlet fission Luis M. Campos GS
2017 Ultrafast X-ray Absorption Study of Longitudinal-Transverse Phonon Coupling in Electrolyte Aqueous Solution Christoph Rose-Petruck CV OA GS
2017 Ultrafast X-ray measurements of the glass-like, high-frequency stiffness of aqueous solutions Christoph Rose-Petruck CV OA GS
2016 Beyond Organic Chemistry: Aromaticity in Atomic Clusters Lai-Sheng Wang CV GS
2016 Competition between Quasi-Planar and Cage-Like Structures in the B29− Cluster: Photoelectron Spectroscopy and Ab Initio Calculations Lai-Sheng Wang CV GS
2016 Direct simulation of electron transfer in the cobalt hexammine(ii/iii) self-exchange reaction Nandini Ananth GS
2016 Dynamic nuclear polarization in a magnetic resonance force microscope experiment John A. Marohn GS
2016 Time-resolved photoelectron imaging of iodide–nitromethane (I−·CH3NO2) photodissociation dynamics Alice Kunin GS
2015 Biophysics of α-synuclein induced membrane remodelling Tobias Baumgart; Elizabeth Rhoades GS
2015 Determination of Partial Molar Volumes from Free Energy Perturbation Theory William Jorgensen CV OA
2015 Direct observation of vinyl hydroperoxide Marsha I. Lester GS
2015 Probing the Mechanism of CO2 Capture in Diamine-Appended Metal-Organic Frameworks Using Measured and Simulated X-Ray Spectroscopy Jeffrey R. Long CV
2015 Spatial Frequency Heterodyne Imaging of Aqueous Phase Transitions inside Multi-walled Carbon Nanotubes Christoph Rose-Petruck CV OA GS
2015 Understanding the Ionic Liquid [NC4111][NTf2] from Individual Building Blocks: An IR-Spectroscopic Study in progress Mark Johnson CV OA
2014 A PtRu catalyzed rechargeable oxygen electrode for Li–O2 batteries: performance improvement through Li2O2 morphology control Yao Yang GS
2014 On the Character of the Cyclic Ionic H-Bond in Cryogenically Cooled Deprotonated Cysteine Mark Johnson CV OA
2014 On the use of thioamides as fluorescence quenching probes for tracking protein folding and stability E. James Petersson GS
2013 Electrogenerated polypyridyl ruthenium hydride and ligand activation for water reduction to hydrogen and acetone to iso-propanol Patrick Holland CV OA GS
2013 Electron Tunneling from Electronically Excited States of Isolated Bisdisulizole-Derived Trianion Chromophores Following UV Absorption Lai-Sheng Wang CV
2013 High-resolution anion photoelectron spectra of TiO− 2 , ZrO− 2 , and HfO− 2 obtained by slow electron velocity-map imaging Marissa Weichman CV OA
2013 Monolayer patterning using ketone dipoles Matthew Zimmt CV OA
2013 Photoelectron spectroscopy of aromatic compound clusters of the B12 all-boron benzene: B12Au– and B12(BO)– Lai-Sheng Wang CV
2012 Characterization of an Activated Iridium Water Splitting Catalyst using Infrared Photodissociation of H2 Tagged Ions Mark Johnson CV OA
2012 Electronic transport and mechanical stability of carboxyl linked single-molecule junctions Xavier Roy GS
2012 Geometrical Requirements for Transition-Metal-Centered Aromatic Boron Wheels: The Case of VB10– Lai-Sheng Wang CV
2012 Molecular optoelectronics: The interaction of molecular conduction junctions with light Abraham Nitzan CV OA GS
2012 On the relationship between molecular state and single electron pictures in simple electrochemical junctions Abraham Nitzan CV OA GS
2012 Probing the Electronic Structure and Chemical Bonding of the ‘Staple’ Motifs of Thiolate Gold Nanoparticles: Au(SCH3)2– and Au2(SCH3)3– Lai-Sheng Wang CV
2012 The molecular underpinnings of a solute-pump/solvent-probe spectroscopy: The theory of polarizability response spectra and an application to preferential solvation Richard Stratt CV OA
2012 Vibrational manifestations of strong non-Condon effects in the H3O+•X3 (X=Ar, N2, CH4, H2O) complexes: Microscopic analogues of the "association band" in the vibrational spectrum of water Mark Johnson CV OA
2012 Yield of exciton dissociation in a donor–acceptor photovoltaic junction Abraham Nitzan CV OA GS
2011 Molecular Wheel to Monocyclic Ring Transition in Boron-Carbon Mixed Clusters C2B6– and C3B5– Lai-Sheng Wang CV
2011 Picosecond x-ray absorption measurements of the ligand substitution dynamics of Fe(CO)5 in ethanol Christoph Rose-Petruck CV OA GS
2011 Probe dependence of spatially heterogeneous dynamics in supercooled glycerol as revealed by single molecule microscopy Laura J. Kaufman GS
2011 Rutile TiO2 Nano-Branched Arrays on FTO for Dye-Sensitized Solar Cells Yusong Bai CV OA GS
2010 Covalent Gold Lai-Sheng Wang CV GS
2010 Nonlinear hopping transport in ring systems and open channels Abraham Nitzan CV OA GS
2010 Single-molecule nanoscale electrocatalysis Peng Chen GS
2010 The 1,4-phenylenediisocyanide Dimer: Gas-Phase Properties and Insights into Organic Self-Assembled Monolayers Robert A. DiStasio Jr. CV OA GS
2009 A dipolar gas of ultracold molecules Kang-Kuen Ni CV OA GS
2009 Au10–: Isomerism and Structure-Dependent O2 Reactivity Lai-Sheng Wang CV
2009 Experimental and Theoretical Investigations of CB8–: Towards Rational Design of Hypercoordinated Planar Chemical Species Lai-Sheng Wang CV GS
2009 Probing the catalytic activity and heterogeneity of Au-nanoparticles at the single-molecule level Peng Chen GS
2008 Aromaticity and antiaromaticity in transition-metal systems Lai-Sheng Wang CV GS
2008 Electronic quenching of OH A 2Σ+ radicals in single collision events with H2 and D2: a comprehensive quantum state distribution of the OH X 2Π products Marsha I. Lester GS
2008 Site-specific addition of D2O to the (H2O)6 - “hydrated electron” cluster: Isomer interconversion and substitution at the double H-bond acceptor (AA) electron-binding site Mark Johnson CV OA
2007 Localized Orbital Theory and Ammonia Triborane. Joseph Subotnik CV GS
2006 Advances in methods and algorithms in a modern quantum chemistry program package Joseph Subotnik GS
2006 Advances in quantum chemical methods and algorithms in the Q-Chem 3.0 program package Robert A. DiStasio Jr.; Joseph Subotnik GS
2006 Electro-oxidation of formic acid catalyzed by FePt nanoparticles Shouheng Sun CV OA GS
2006 First Steps Towards Dissolution of NaSO4– by Water Lai-Sheng Wang CV
2006 Q-Chem 3.0: Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package Robert A. DiStasio Jr.; Joseph Subotnik CV OA GS
2004 Calculations of PAH anions: When Are Diffuse Functions Necessary? Ivan Aprahamian CV OA GS
2004 Structure-based mechanism of photosynthetic water oxidation Gary Brudvig GS