The Journal of Physical Chemistry A
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Publication Venue For
- Interplay of Near-Zero-Field Dephasing, Rephasing, and Relaxation Dynamics and [1-13 C]Pyruvate Polarization Transfer Efficiency in Pulsed SABRE-SHEATH.. 126:9114-9123. 2022
- Charge Transfer and Spin Dynamics in a Zinc Porphyrin Donor Covalently Linked to One or Two Naphthalenediimide Acceptors.. 125:825-834. 2021
- Topology, Distance, and Orbital Symmetry Effects on Electronic Spin-Spin Couplings in Rigid Molecular Systems: Implications for Long-Distance Spin-Spin Interactions.. 124:7411-7415. 2020
- Excitation Energies from the Single-Particle Green's Function with the GW Approximation.. 123:3199-3204. 2019
- Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations.. 123:666-673. 2019
- Rovibronic Spectroscopy of Sympathetically Cooled 40CaH+. 122:3177-3181. 2018
- High-Frequency/High-Field Electron Paramagnetic Resonance and Theoretical Studies of Tryptophan-Based Radicals.. 122:3170-3176. 2018
- Full-Dimensional Quantum Dynamics of SiO in Collision with H2.. 122:1511-1520. 2018
- Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate.. 120:1985-1991. 2016
- Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra.. 120:1933-1943. 2016
- Correction to Full Electron Ligand-to-Ligand Charge Transfer in a Compact Rhenium(I) Complex.. 120:473. 2016
- Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation.. 119:4923-4932. 2015
- Full-electron ligand-to-ligand charge transfer in a compact Re(I) complex.. 118:10407-10415. 2014
- Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals.. 118:9201-9211. 2014
- Near-infrared excited state dynamics of melanins: the effects of iron content, photo-damage, chemical oxidation, and aggregate size.. 118:993-1003. 2014
- Identifying single molecular ions by resolved sideband measurements.. 117:9725-9731. 2013
- Formation dynamics of excitons and temporal behaviors of Fano resonance due to the exciton-impurity-phonon configuration interaction in ZnO.. 116:381-385. 2012
- B-DNA to zip-DNA: simulating a DNA transition to a novel structure with enhanced charge-transport characteristics.. 115:9377-9391. 2011
- Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores.. 115:5525-5539. 2011
- Structural and pH dependence of excited state PCET reactions involving reductive quenching of the MLCT excited state of [RuII(bpy)2(bpz)]2+ by hydroquinones.. 115:3346-3356. 2011
- Probing near-infrared photorelaxation pathways in eumelanins and pheomelanins.. 114:11483-11491. 2010
- Efficient construction of nonorthogonal localized molecular orbitals in large systems.. 114:8878-8883. 2010
- Near resonance charge exchange in ion-atom collisions of lithium isotopes. 113:15085-15091. 2009
- Characterization of the weak SS bonds in the OSSSO and O2SSSO2 molecules.. 113:8677-8682. 2009
- A tale of tails: how histone tails mediate chromatin compaction in different salt and linker histone environments.. 113:4045-4059. 2009
- Photodissociation dynamics of formaldehyde initiated at the T 1/S0 minimum energy crossing configurations. 112:13267-13270. 2008
- Molecular design of porphyrin-based nonlinear optical materials.. 112:12203-12207. 2008
- Static dipole polarizability of ytterbium. 111:12471-12476. 2007
- Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.. 111:5685-5691. 2007
- Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework.. 111:176-181. 2007
- Theoretical and Experimental Investigation of the Energetics of Cis−Trans Proline Isomerization in Peptide Models. 110:6522-6530. 2006
- A study of the reaction of N + with O 2: Experimental quantification of NO + (a 3 ∑ + ) production (298-500 K) and computational study of the overall reaction pathways. 110:3080-3086. 2006
- Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase.. 110:700-708. 2006
- A theoretical study of 31P NMR chemical shielding models for concentrated phosphoric acid solution.. 109:11962-11966. 2005
- Low-molecular-weight and oligomeric components in secondary organic aerosol from the ozonolysis of cycloalkenes and α-pinene. 108:10147-10164. 2004
- Tunneling while pulling: The dependence of tunneling current on end-to-end distance in a flexible molecule. 108:5655-5661. 2004
- Light scattering study of polydimethyl siloxane in liquid and supercritical carbon dioxide 2004
- The nature of tunneling pathway and average packing density models for protein-mediated electron transfer. 106:2002-2006. 2002
- The nature of tunnel splitting mediated by stacked aromatics. 104:7593-7599. 2000
- Role of pulse phase and direction in two-dimensional optical spectroscopy. 103:10369-10380. 1999
- Structural and Conformational Dependence of Optical Rotation Angles. 103:6603-6611. 1999
- Use of modern electron transfer theories to determine electronic coupling matrix elements in intramolecular systems. 102:5529-5541. 1998
- Electronic structure in pyridinium-based metal-to-ligand charge-transfer excited states by step-scan FTIR time-resolved spectroscopy. 102:3042-3047. 1998
- Phase-shifting acceleration of ions in an ion cyclotron resonance spectrometer: Kinetic energy distribution and reaction dynamics. 101:4745-4752. 1997
- Three-state model for two-electron transfer reactions. 101:4136-4141. 1997
- Branching ratios in activated systems. 101:19-24. 1997
- Near-Infrared-to-Visible Photon Upconversion Enabled by Conjugated Porphyrinic Sensitizers under Low-Power Noncoherent Illumination. 2015