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Journal

The Journal of Physical Chemistry A

Citation weight

Tierunranked

Weight in force1×

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Each figure with its percentile among the ranked journals. A is the median, over the academics with a work here, of that academic’s citations to the works this site counts for them - never a Google Scholar profile total. Over every academic of this field, all years, whatever the filters select.

A · academics’ median14,244.0 · 62%

B · citations per work69.9 · 34%

N · works290 · 95%

P · academics37 · 79%

Formula result0.776

From this institution

Under these filters. A work with no citation count is unknown here, never a zero.

Works290

Citations14,113 over 202 of 290 works

Citations per counted work69.9

Weighted citations—

Academics37

Departments7

First seen1997

Works placed per year

290 of these 290 works carry a year; an undated work is in no year. Works placed, under these filters.

Departments publishing there 7

Department	Works
Brown Chemistry	122
Yale Chemistry	49
Princeton Chemistry	42
Harvard Chemistry	32
Penn Chemistry	29
Cornell Chemistry	10
Columbia Chemistry	7

A work held by two departments counts once in each, so these add up to more than the works above.

Works placed there 290

Year	Title	Academics	Citations
2003	On the Electronic and Atomic Structures of Small AuN– (N = 4-14) Clusters: A Photoelectron Spectroscopy and Density-Functional Study	Lai-Sheng Wang	771
2001	Perfluoroalkanes: Conformational Analysis and Liquid-State Properties from Ab Initio and Monte Carlo Calculations.	William Jorgensen	615
1998	Ab Initio Calculations on Hydrogen-Bonded Complexes of Small Organic Molecules with Water	William Jorgensen	507
2004	Electronic Structure, Isomerism, and Chemical Bonding in B7– and B7	Lai-Sheng Wang	266
2003	Structure and Bonding in B6– and B6: Planarity and Antiaromaticity	Lai-Sheng Wang	265
2003	A Photoelectron Spectroscopy and Ab Initio Study of B3- and B4- Anions and Their Neutrals	Lai-Sheng Wang	263
1999	Improvement of the internal consistency in trajectory surface hopping	Sharon Hammes-Schiffer	262
2001	A relationship between electron transfer rates and molecular conduction.	Abraham Nitzan	250
1997	Electron transfer rates in bridged molecular systems: A phenomenological approach to relaxation	Abraham Nitzan	248
2000	Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy	Lai-Sheng Wang	245
2011	Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states	Sharon Hammes-Schiffer	207
2014	Complexes between Planar Boron Clusters and Transition Metals: A Photoelectron Spectroscopy and Ab Initio Study of CoB12− and RhB12−	Lai-Sheng Wang	191
2007	Vibrationally-Resolved Photoelectron Spectroscopy of BO– and BO2–: A Joint Experimental and Theoretical Study	Lai-Sheng Wang	187
2005	Fundamental excitations of the shared proton in the H3O2 - and H5O2 + complexes.	Mark Johnson	182
2006	Prying apart a water molecule with anionic H-bonding: A comparative spectroscopic study of the X-·H2O (X = OH, O, F, Cl, and Br) binary complexes in the 600 - 3800 cm-1 region	Mark Johnson	176
2006	Comparison of SCC-DFTB and NDDO-Based Semiempirical Molecular Orbital Methods for Organic Molecules.	William Jorgensen	168
2005	The MX3– Superhalogens (M = Be, Mg, Ca; X = Cl, Br): A Photoelectron Spectroscopic and Ab Initio Theoretical Study	Lai-Sheng Wang	167
2008	Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation	Robert A. DiStasio Jr.	165
1997	Chemical Bonding Between Cu and Oxygen - Copper Oxides vs O2 Complexes: A Study of CuOx (x = 0-6) Species by Anion Photoelectron Spectroscopy	Lai-Sheng Wang	161
1998	Vibrational spectroscopy of small Br–(H2O)n and I–(H2O)n clusters: Infrared characterization of the ionic hydrogen bond	Mark Johnson	161
2006	Pb122–: Plumbaspherene	Lai-Sheng Wang	160
2001	Ultrafast diffraction imaging of the electrocyclic ring-opening reaction of 1,3-cyclohexadiene	Peter Weber	159
2009	Analysis of kinetic isotope effects for proton-coupled electron transfer reactions	Sharon Hammes-Schiffer	159
2006	Gold Apes Hydrogen. The Structure and Bonding in the Planar B7Au2- and B7Au2 Clusters	Lai-Sheng Wang	158
2001	Beyond Classical Stoichiometry: Experiment and Theory	Lai-Sheng Wang	140
1999	Spectroscopic observation of ion-induced water dimer dissociation in the X–(H2O)2 (X = F, Cl, Br, I) Clusters	Mark Johnson	137
2014	UV spectroscopic characterization of dimethyl-and ethyl-substituted carbonyl oxides	Marsha I. Lester	135
2002	Probing the Electronic Structure and Aromaticity of Pentapnictogen Cluster Anions Pn5– (Pn = P, As, Sb, and Bi) Using Photoelectron Spectroscopy and Ab Initio Calculations	Lai-Sheng Wang	133
2007	Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach	Sharon Hammes-Schiffer	133
2010	Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization.	Joseph Subotnik	131
2009	Limits on Fluorescence Detected Circular Dichroism of Single Helicene Molecules	Adam Cohen	130
2005	Gold as Hydrogen. An Experimental and Theoretical Study of the Structures and Bonding in Di-Silicon Gold Clusters Si2Aun– and Si2Aun (n = 2 and 4) and Comparisons to Si2H2 and Si2H4	Lai-Sheng Wang	128
2000	Model proton-coupled electron transfer reactions in solution: Predictions of rates, mechanisms, and kinetic isotope effects	Sharon Hammes-Schiffer	128
2006	Explicit electron-proton correlation in the nuclear-electronic orbital framework	Sharon Hammes-Schiffer	126
2015	Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2-28 Clusters	Mark Johnson	122
1998	Photoelectron Spectroscopy and Electronic Structure of ScOn– (n = 1-4) and YOn– (n = 1-5): Strong Electron Correlation Effects in ScO– and YO–	Lai-Sheng Wang	107
2006	On the Structure and Chemical Bonding of Tri-Tungsten Oxide Clusters W3On- and W3On (n = 7-10): W3O8 As A Molecular Model for O-Deficient Defect Sites in Tungsten Oxides	Lai-Sheng Wang	104
1998	Use of Modern Electron Transfer Theories to Determine Electronic Coupling Matrix Elements in Intramolecular Systems	Matthew Zimmt	102
1998	Mixed quantum/classical dynamics of hydrogen transfer reactions	Sharon Hammes-Schiffer	102
1999	Solvation and hydrogen-bonding effects on proton wires	Sharon Hammes-Schiffer	100
2002	Photodetachment of Hydrated Sulfate Doubly Charged Anions: SO42–(H2O)n (n = 4-40)	Lai-Sheng Wang	99
2007	Comparison of Interfacial Electron Transfer through Carboxylate and Phosphonate Anchoring Groups	Tianquan “Tim” Lian	99
2005	Rydberg Fingerprint Spectroscopy: A New Spectroscopic Tool With Local And Global Structural Sensitivity	Peter Weber	96
2006	Structural evolution of silicon nanoclusters SiN (20 ≤ N ≤ 45)	Lai-Sheng Wang	95
2003	Exposing Solvent's Roles in Electron Transfer Reactions: Tunneling Pathway and Solvation	Matthew Zimmt	94
2011	Fewest Switches Surface Hopping and Decoherence in Multiple Dimensions.	Joseph Subotnik	94
2005	Identification of two distinct electron binding motifs in the anionic water clusters: A vibrational spectroscopic study of the (H2O)6 - isomers	Mark Johnson	94
2010	On the Analogy of B-BO and B-Au Chemical Bonding in the B11O– and B10Au– Clusters	Lai-Sheng Wang	93
2013	Interfacial Charge Separation and Recombination in InP and Quasi-Type II InP/CdS Core/Shell Quantum Dot-Molecular Acceptor Complexes	Tianquan “Tim” Lian	92
1998	Photoelectron Spectroscopy of Doubly Charged Anions: Intramolecular Coulomb Repulsion and Solvent Stabilization	Lai-Sheng Wang	89
2009	Nanomagnetic Control of Intersystem Crossing	Adam Cohen	89
1997	Electronic Quenching of OH A 2Σ+ (v‘ = 0, 1) in Complexes with Hydrogen and Nitrogen	Marsha I. Lester	86
2015	Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important Are Vibrations in Determining the Electronic Coupling for Singlet Fission?	Joseph Subotnik	86
2011	Unraveling anharmonic effects in the vibrational predissociation spectra of H5O2 + and its deuterated analogues	Mark Johnson	83
1998	Predicting Radical·Molecule Barrier Heights: The Role of the Ionic Surface	James G. Anderson	82
2003	Infrared signatures of a water molecule attached to triatomic domains of molecular anions: Evolution of the H-bonding configuration with domain length and vibrationally adiabatic Effects	Mark Johnson	82
2000	Ultrafast Excited state dynamics of Re(CO)3Cl(dcbpy) in solution and on nanocrystalline TiO2 and ZrO2 thin films	Tianquan “Tim” Lian	80
2007	Infrared action spectroscopy and dissociation dynamics of the HOOO radical	Marsha I. Lester	78
2015	From the (1B) Spectroscopic State to the Photochemical Product of the Ultrafast Ring-Opening of 1,3-Cyclohexadiene: A Spectral Observation of the Complete Reaction Path	Peter Weber	77
2004	The vibrational spectrum of the neutral (H2O)6 precursor to the "magic" (H2O)6 - cluster anion by argon-mediated, population-modulated electron attachment spectroscopy	Mark Johnson	77
1998	The short-time dynamics of vibrational relaxation in molecular fluids	Richard Stratt	76
2001	Ultrafast dynamics in superexcited states of phenol	Peter Weber	76
2015	Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions	Robert A. DiStasio Jr.	71
2017	Performance of Van der Waals Corrected Functionals for Guest Adsorption in M2(dobdc) Metal-Organic Frameworks	Jarad Mason · Jeffrey R. Long	71
2007	Stability of the hydrogen trioxy radical via infrared action spectroscopy	Marsha I. Lester	70
2010	Infrared Spectrum and Stability of the H2O−HO Complex: Experiment and Theory	Marsha I. Lester	69
2010	Anharmonicities and isotopic effects in the vibrational spectra of X-·H2O, ·HDO, and ·D2O [X = Cl, Br, and I] binary complexes	Mark Johnson	69
1999	The many faces of tunneling	Eric Heller	66
2002	Infrared characterization of the iscosahedral shell closing in Cl–H2O Arn (1n13) clusters	Mark Johnson	64
1998	Testing Frontier Orbital Control: Kinetics of OH with Ethane, Propane, and Cyclopropane from 180 to 360K	James G. Anderson	63
2005	An infrared investigation of the (CO2)n - clusters: Core ion switching from both the ion and solven perspectives.	Mark Johnson	63
2005	Impact of nuclear quantum effects on the molecular structure of bihalides and the hydrogen fluoride dimer	Sharon Hammes-Schiffer	61
1999	A cluster study of anionic hydration: Spectroscopic characterization of the I–Wn, 1 n3, supramolecular complexes at the primary steps of solvation	Mark Johnson	60
2014	Microhydration of Contact Ion Pairs in M2+OH-(H2O)n=1-5 (M=Mg, Ca) Clusters: Spectral Manifestation of a Mobile Proton Defect in the First Hydration Shell	Mark Johnson	59
2020	Feature Article: Nonadiabatic Molecular Dynamics at Metal Surfaces	Joseph Subotnik	58
2017	Unimolecular decay of the dimethyl-substituted Criegee intermediate in alkene ozonolysis: Decay time scales and the importance of tunneling	Marsha I. Lester	57
2005	Argon predissociation spectroscopy of the OH-·H2O and Cl-·H2O complexes in the 1000 - 1900 cm-1 region: Intramolecular bending transitions and the search for the shared proton fundamental in the hydroxide monohydrate.	Mark Johnson	57
2008	Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method	Sharon Hammes-Schiffer	54
2006	Energy Flow and Fragmentation Dynamics of N, N, Dimethyl-isopropyl amine	Peter Weber	53
2019	Anticipating acene-based chromophore spectra with molecular orbital arguments	Luis M. Campos · Nandini Ananth	53
2020	Experimental Evidence of Dioxole Unimolecular Decay Pathway for Isoprene-Derived Criegee Intermediates	Marsha I. Lester · Patrick J. Walsh	53
2000	Reaction path Hamiltonian analysis of dynamical solvent effects for a Claisen rearrangement and a Diels Alder reaction	Sharon Hammes-Schiffer	53
1999	Femtosecond Multi-Photon Ionization Photoelectron Spectroscopy of the S2 State of Phenol	Peter Weber	51
2010	Insights into Photoinduced Electron Transfer between [Ru(bpy)3]2+ and S2O82- in Water: Computational and Experimental Studies	Tianquan “Tim” Lian	51
2007	Negative Thermal Expansion in Single-Component Systems with Isotropic Interactions	Salvatore Torquato	51
2008	Electronic Spectroscopy and Ultrafast Energy Relaxation Pathways in the lowest Rydberg States of Trimethylamine	Peter Weber	50
2004	A cluster study of Cl2 - microhydration: Size-dependent competition between symmetrical H-bonding to the anion and the formation of cyclic water networks in the Cl2 -·1-5(H2O) series	Mark Johnson	50
2005	Control of local ionization and charge transfer in the bifunctional molecule 2-phenylethyl-N,N-dimethylamine using Rydberg fingerprint spectroscopy	Peter Weber	49
2006	Dual-Basis Analytic Gradients. I. Self-Consistent Field Theory	Robert A. DiStasio Jr.	49
2017	Hydroxyacetone Production From C3 Criegee Intermediates	Marsha I. Lester	49
2007	Analysis of nuclear quantum effects on hydrogen bonding	Sharon Hammes-Schiffer	49
2000	A Spectroscopic Study of Solvent Reorganization Energy: Dependence on Temperature, Charge Transfer Distance and the Type of Solute - Solvent Interactions	Matthew Zimmt	47
2002	Solvation of the Cl–H2O complex in CCl4 clusters: The effect of solvent-mediated chargeredistribution on the ionic H-bond	Mark Johnson	47
2015	UV Photodissociation Dynamics of the CH3CHOO Criegee Intermediate: Action Spectroscopy and Velocity Map Imaging of O-Atom Products	Marsha I. Lester	46
2008	Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene.	William Jorgensen	46
2011	Structural Dynamics in Floppy Systems: Ultrafast Conformeric Motions in Rydberg-Excited Triethylamine	Peter Weber	45
2003	Unusual magnetic behavior of six-coordinate, mixed-ligand Re (II) complexes: Origin of a strong temperature-independent paramagnetism	Eric J. Schelter	45
2009	Generating spectra from ground state wave functions: Unraveling anharmonic effects in the OH-(H2O) vibrational predissociation spectrum	Mark Johnson	45
2008	Vibration induced proton transfer in F-(H2O) and F-(D2O)	Mark Johnson	45
2015	Near-Infrared-to-Visible Photon Upconversion Enabled by Conjugated Porphyrinic Sensitizers under Low-Power Noncoherent Illumination	Yusong Bai	44
2003	Lateral Diffusion of Membrane Lipid-Anchored Probes before and after Aggregation of Cell Surface IgE-Receptors	Barbara A. Baird	43
2015	Reaction path bifurcation in an electrocyclic reaction: ring-opening of the cyclopropyl radical	Gregory Sion Ezra	43
2003	Structure of solvated Fe(CO)5: FTIR measurements and Density Functional Theory calculations	Christoph Rose-Petruck	42
2008	Infrared action spectroscopy of the OD stretch fundamental and overtone transitions of the DOOO radical	Marsha I. Lester	42
2020	Chemical Reaction Rates for Systems with Spin–Orbit Coupling and an Odd Number of Electrons: Does Berry’s Phase Lead to Meaningful Spin-Dependent Nuclear Dynamics for a Two State Crossing?	Joseph Subotnik	42
2007	Spectroscopic characterization of the isolated SF6 - and C4F8 - anions: Observation of very long harmonic progressions in symmetric deformation modes upon photodetachment	Mark Johnson	42
2016	Halogen−π Interactions between Benzene and X2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T)	Joonho Lee	41
2006	Rydberg Fingerprint Spectroscopy of Hot Molecules: Structural Dispersion in Flexible Hydrocarbons	Peter Weber	40
2013	Exciton Annihilation and Dissociation Dynamics in Group II-V Cd3P2 Quantum Dots	Tianquan “Tim” Lian	40
2001	Reactive Quenching of OH A 2Σ+ in Collisions with Molecular Deuterium via Nonadiabatic Passage through a Conical Intersection	Marsha I. Lester	39
2005	Infrared spectrum and structural assignment of the water trimer anion	Mark Johnson	39
2015	Thermodynamics of Water Dimer Dissocation in the Primary Hydration Shell of the Iodide Ion with Temperature-Dependent Vibrational Predissociation Spectroscopy	Mark Johnson	39
2003	Photophysics of 3-Substituted Benzanthrones: Substituent and Solvent Control of Intersystem Crossing	Matthew Zimmt	38
2020	Bridge resonance effects in singlet fission	Luis M. Campos	38
2003	A mechanical force accompanies fluorescence resonance energy transfer (FRET)	Adam Cohen	38
1997	Electron tunneling through water layers: Effect of polarizability	Abraham Nitzan	38
2018	Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods	Joseph Subotnik	38
2021	Photodissociation Dynamics of CH2OO on Multiple Potential Energy Surfaces: Experiment and Theory	Marsha I. Lester	37
2013	Structures and fragmentation pathways of size-selected, D2-tagged ammonium/methylammonium bisulfate clusters	Mark Johnson	37
2002	Infrared spectroscopic characterization of the symmetrical hydration motif in the SO2– H2O complex	Mark Johnson	35
2001	Ultrafast dynamics in the 3-photon double resonance ionization of phenol via the S2 electronic state	Peter Weber	34
2019	CH Stretch Activation of CH3CHOO: Deep Tunneling to Hydroxyl Radical Products	Marsha I. Lester	34
2014	Cooperative Effects and Optimal Halogen Bonding Motifs for Self-Assembling Systems	William Jorgensen	34
2002	Numerical simulations of electron tunneling currents in water	Abraham Nitzan	33
2007	Kinetics for the Reactions of O- and O2 - with O2(a1Δg) Measured in a Selected Ion Flow Tube at 300 K	Mark Johnson	32
2016	Toward understanding the roaming mechanism in H+ MgH→ Mg+ HH reaction	Gregory Sion Ezra	31
2000	Electron Transfer in Aromatic Solvents: The Importance of Quadrupolar Interactions	Matthew Zimmt	30
2019	Revisiting the Recoherence Problem in the Fewest Switches Surface Hopping Algorithm	Joseph Subotnik	28
2008	Intermolecular proton binding in the presence of a large electric dipole: Ar-tagged vibrational predissociation spectroscopy of CH3CN.H+.OH2 and CH3CN.H+.OD2 complexes	Mark Johnson	28
2012	Characterization of highly unusual NH+-O hydrogen bonding to ester ether oxygen atoms through spectroscopic, kinetic and computational studies	Mark Johnson	27
2000	Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution	William Jorgensen	27
2022	Machine Learning Diffusion Monte Carlo Forces	Brenda Rubenstein	26
2009	Reply to “Comment on ‘Limits on Fluorescence Detected Circular Dichroism of Single Helicene Moleculesʼ”	Adam Cohen	26
2017	Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework	Joseph Subotnik	26
2022	A semiclassical framework for mixed quantum classical dynamics	Nandini Ananth	25
2002	Isolating of the charge-transfer component of the anionic H-bond via spin suppression of the proton transfer reaction in the NO–H2O complex	Mark Johnson	25
2010	Dissociative energy flow, vibrational energy redistribution and conformeric structural dynamics in bifunctional amine model systems	Peter Weber	24
2010	Survey of Ar-tagged predissociation and vibrationally mediated photodetachment spectroscopies of the vinylidene anion, C2H2 -	Mark Johnson	24
2003	Diffraction signals of aligned molecules in the gas phase: tetrazine in intense laser fields	Peter Weber · Richard Stratt	23
2004	Electron diffraction of molecules in specific quantum states: A theoretical study of vibronically excited s-tetrazine	Peter Weber · Richard Stratt	23
2010	Probing the Lifetimes of Internally Excited Amyl Nitrite Cations	Peter Weber	23
2005	Comparison of Py.bul.+/dU.bul.- Charge Transfer State Dynamics in 5-(1-pyrenyl)-2'-deoxyuridine Nucleoside Conjugates with Amido-, Ethylenyl-, and Ethynyl Linkers.	Tianquan “Tim” Lian	23
2012	A bottom-up view of water network-mediated CO2 reduction using cryogenic cluster ion spectroscopy and direct dynamics simulations	Mark Johnson	23
2002	Solvent Mediated Superexchange in a C-Clamp Shaped Donor-Bridge-Acceptor Molecule: The Correlation between Solvent Electron Affinity and Electronic Coupling	Matthew Zimmt	22
2009	Cooperative effects in molecular conduction II: The Semiconductor−Metal Molecular Junction	Abraham Nitzan	21
2011	The importance of NO+(H2O)4 in the conversion of NO+(H2O)n to H3O+(H2O)n: I. Kinetics measurements and statistical rate modeling	Mark Johnson	21
2020	Unraveling Conformer-Specific Sources of Hydroxyl Radical Production from an Isoprene-Derived Criegee Intermediate by Deuteration	Patrick J. Walsh	20
2009	Structural Evolution of the [(CO2)n(H2O)]- Cluster Anions: Quantifying the Effect of Hydration on the Excess Charge Accommodation Motif	Mark Johnson	20
2008	Structure of Solvated Fe(CO)5: Complex Formation during Solvation in Alcohols	Christoph Rose-Petruck	19
2022	Finite-Size Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry	Brenda Rubenstein	19
2023	Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations	Timothy C Berkelbach	19
2015	Vibrational Signatures of Solvent-Mediated Deformation of the Ternary Core Ions in Size-Selected [MgSO4Mg(H2O)n=4-11]2+ Clusters	Mark Johnson	19
2019	QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory.	William Jorgensen	18
2004	Structure of solvated Fe(CO)5: A concerted XAFS, FTIR, and DFT study of solvation in fluorinated arenes	Christoph Rose-Petruck	17
2015	Ultrafast Structural Pathway of Charge Transfer in N,N,N′,N′-Tetramethylethylenediamine	Peter Weber	17
2023	Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron Withdrawing Groups	Diptarka Hait	17
2019	Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and …	Joonho Lee	17
2011	Host–guest chemistry in the gas phase: complex formation with 18-crown-6 enhances helicity of alanine-based peptides	Joonho Lee	17
2002	Electron Transfer Reactions of C-shaped Molecules in Alkylated Aromatic Solvents: Evidence that the Effective Electronic Coupling Magnitude is Temperature Dependent	Matthew Zimmt	16
2011	Ring-Closing and Dehydrogenation Reactions of Highly Excited Cis-Stilbene: Ultrafast Spectroscopy and Structural Dynamics	Peter Weber	16
2022	Inducing Singlet Fission in Perylene Thin Films by Molecular Contortion	Xiaoyang Zhu	16
2015	Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States.	Joseph Subotnik	16
2023	Spin–Orbit versus Hyperfine Coupling-Mediated Intersystem Crossing in a Radical Pair	Joseph Subotnik	16
2001	The Role Played by Orbital Energetics in Solvent Mediated Electronic Coupling	Matthew Zimmt	15
2009	Vibrationally-induced interconversion of H-bonded NO2 - . H2O isomers within NO2 - . H2O . Arm clusters using IR-IR pump-probe through the OH and NO stretching vibrations	Mark Johnson	14
2024	Lowering Activation Barriers to Success in Physical Chemistry (LABSIP): A Community Project	Brenda Rubenstein	13
2020	Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases	Robert A. DiStasio Jr.	13
2016	Comparison between GW and Wave-Function-Based Approaches: Calculating the Ionization Potential and Electron Affinity for 1D Hubbard Chains.	Joseph Subotnik	13
2015	Slow photoelectron velocity-map imaging spectroscopy of the ortho-hydroxyphenoxide anion	Marissa Weichman	12
2020	Topology, Distance, and Orbital Symmetry Effects on Electronic Spin-Spin Couplings in Rigid Molecular Systems: Implications for Long-Distance Spin-Spin Interactions	Yusong Bai	11
2023	Long-lived, transportable reservoir of nuclear polarization used to strongly enhance solution-state NMR signals	Yifan Quan	11
2015	On Surface Hopping and Time-Reversal.	Joseph Subotnik	11
2001	Near-Field Influence on Barrier Evolution in Symmetric Atom Transfer Reactions:· A New Model for Two-State Mixing	James G. Anderson	10
2014	Analysis of localized diabatic states beyond the condon approximation for excitation energy transfer processes,	Joseph Subotnik	10
2025	A phase-space electronic Hamiltonian for molecules in a static magnetic field. I: Conservation of total pseudomomentum and angular momentum	Joseph Subotnik	10
2009	Excited-state ions in femtosecond time-resolved mass spectrometry: An investigation of highly excited chloroamines	Peter Weber	9
2012	Kinetics of n-butoxy and 2-pentoxy isomerization and detection of primary products by infrared cavity ringdown spectroscopy	Marissa Weichman	9
2022	Effect of Duschinskii Rotations on Spin-Dependent Electron Transfer Dynamics	Joseph Subotnik	9
2025	A phase-space electronic Hamiltonian for molecules in a static magnetic field II: Quantum chemistry calculations with gauge invariant atomic orbitals	Joseph Subotnik	9
2004	Argon cluster-mediated trapping and vibrational spectroscopic characterization of an OH-·HCH2· intermediate in the O· - + CH4 reaction	Mark Johnson	9
2010	Ultrafast Curve Crossing Dynamics through Conical Intersections in Methylated Cyclopentadienes	Peter Weber	8
2024	Mean-field ring polymer rates using a population dividing surface	Nandini Ananth	8
2006	Solvent and Linker Influences on AQ•-/dA•+ Charge-Transfer State Energetics and Dynamics in Anthraquinonyl-Linker-Deoxyadenosine Conjugates	Tianquan “Tim” Lian	8
2003	Strong similarities in the local hydration environments of the bromide ion and the Cl- ·CCl3 · ion-radical complex: Factors contributing to intramolecular distortions in the primary hydration shell	Mark Johnson	8
2016	A study of 2-iodobutane by rotational spectroscopy	Eric Arsenault	8
2023	Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase	Joseph Subotnik	7
2002	Evaluation of Electronic Coupling in a Donor- Bridge-Acceptor Molecule: A Fluorescence Polarization Anisotropy Investigation	Matthew Zimmt	6
2024	Stochastic resolution of identity to CC2 for large systems: Ground state and triplet excitation energy calculations	Joonho Lee	6
2024	A Constrained CASSCF (2, 2) Approach to Study Electron Transfer between a Molecule and Metal Cluster	Joseph Subotnik	5
2016	Microwave spectra, structure, and ring-puckering vibration of octafluorocyclopentene	Eric Arsenault	5
2024	Attosecond Probing of Coherent Vibrational Dynamics in CBr4	Diptarka Hait	4
2013	Quantifying intrinsic ion-driven conformational changes in diphenylacetylene supramolecular switches with cryogenic ion vibrational spectroscopy	Mark Johnson	4
2012	The Far-UV Photochemical Bond Cleavage of n-Amyl Nitrite: Bypassing a Repulsive Surface	Peter Weber	3
2025	Revisiting the Discrepancy between Experimental and Theoretical Predictions of the Adiabaticity of Ti+ + CH3OH	Joseph Subotnik	3
2023	Spectroscopic characterization of the divalent metal docking motif to isolated cyanobenzoate: Direct observation of tridentate binding to ortho-cyanobenzoate and implications for the CN response	Sharon Hammes-Schiffer	3
2026	Encumbering the Copper(I)-Diimine Coordination Sphere with a Benzyl Group: Impact on the Stability and Photoredox Properties	Emily Sprague-Klein	2
2012	Nature of the Chemical Bond in Transition: Dissection of Radical·Molecule Reactivity	James G. Anderson	1
2005	Infrared Hole Burning and Conformational Change in a Borane-Ammonia Complex	Dirk Trauner	1
2010	Tribute to W. Carl Lineberger	Mark Johnson	1
2021	Which way does stimulated emission go?	Adam Cohen	0
2017	Viewpoints on the 2017 Pacific Conference on Spectroscopy and Dynamics	Marissa Weichman	0
2014	From Quantum Mechanics to Molecular Mechanics: A Tribute to Kenneth D. Jordan	Mark Johnson	0
2009	Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M3O8 and M3O8− (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations	Lai-Sheng Wang	—
2001	Experimental and Theoretical Investigations of the Stability, Energetics, and Structures of H2PO4–, H2P2O72–, and H3P3O102– in the Gas Phase	Lai-Sheng Wang	—
2006	Low-Temperature Photoelectron Spectroscopy of Aliphatic Dicarboxylate Monoanions, HO2C(CH2)nCO2– (n = 1–10): Hydrogen Bond Induced Cyclization and Strain Energies	Lai-Sheng Wang	—
2009	Structural Evolution, Sequential Oxidation, and Chemical Bonding in Tri-Tantalum Oxide Clusters: Ta3On- and Ta3On (n = 1-8)	Lai-Sheng Wang	—
2022	Dipole-Bound State, Photodetachment Spectroscopy, and Resonant Photoelectron Imaging of Cryogenically-Cooled 2-Cyanopyrrolide	Lai-Sheng Wang	—
2010	Photoelectron Imaging of Doubly Charged Anions, –O2C(CH2)nCO2– (n = 2–8): Observation of Near Zero-eV Electrons due to Secondary Dissociative Autodetachment	Lai-Sheng Wang	—
2019	Re©B8– and Re©B9–: New Members of the Transition-Metal-Centered Borometallic Molecular Wheel Family	Lai-Sheng Wang	—
2004	Mechanistic Insight into the Symmetric Fission of [4Fe-4S] Analogue Complexes and Implications to Cluster Conversions in Iron–Sulfur Proteins	Lai-Sheng Wang	—
2003	On the Electronic Structure of [1Fe] Fe-S Complexes from Anionic Photoelectron Spectroscopy	Lai-Sheng Wang	—
2006	Determination of the Electron Affinity of the Acetyloxyl Radical (CH3COO) by Low Temperature Anion Photoelectron Spectroscopy and ab initio Calculations	Lai-Sheng Wang	—
2006	Observation of Cysteine Thiolate and –S…H-O Intramolecular Hydrogen Bond	Lai-Sheng Wang	—
2004	Photoelectron Spectroscopy of Free Polyoxoanions Mo6O192– and W6O192– in the Gas Phase	Lai-Sheng Wang	—
2005	Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study	Lai-Sheng Wang	—
2009	Photoelectron Spectroscopy of Cold Hydrated Sulfate Clusters, SO42-(H2O)n (n = 4–7): Temperature- Dependent Isomer Populations	Lai-Sheng Wang	—
2005	Photoelectron Spectroscopy of Doubly and Singly Charged Group VIB Dimetalate Anions: M2O72-, MM'O72-, and M2O7- (M, M' = Cr, Mo, W)	Lai-Sheng Wang	—
2012	Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M4O10 and M4O10− (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations	Lai-Sheng Wang	—
2020	Observation of p-Backbonding in a Boronyl-Coordinated Transition Metal Complex TaBO‾	Lai-Sheng Wang	—
2004	Solvation of the Azide Anion (N3–) in Water Clusters and Aqueous Interfaces: A Combined Investigation by Photoelectron Spectroscopy, Density Functional Calculations, and Molecular Dynamics Simulations	Lai-Sheng Wang	—
2009	Observation of a Remarkable Temperature Effect in the Hydrogen Bonding Structure and Dynamics of the CN–(H2O) Cluster	Lai-Sheng Wang	—
1997	Vibrationally Resolved Photoelectron Spectra of TiCx– (x = 2-5) Clusters	Lai-Sheng Wang	—
2020	MnB6−: An Open-Shell Metallaboron Analog of 3d Metallabenzenes	Lai-Sheng Wang	—
2005	Probing the Electronic Structure of [2Fe-2S] Clusters with Three Coordinate Iron Sites Using Photoelectron Spectroscopy	Lai-Sheng Wang	—
2003	Electronic and Structural Evolution of Monoiron Sulfur Clusters, FeSn- and FeSn (n = 1-6), from Anion Photoelectron Spectroscopy	Lai-Sheng Wang	—
2011	Aluminum Avoids the Central Position in AlB9− and AlB10−: Photoelectron Spectroscopy and ab initio Study	Lai-Sheng Wang	—
2000	Experimental Observation of a Very High Second Electron Affinity for ZrF6 from Photodetachment of Gaseous ZrF62– Doubly Charged Anions	Lai-Sheng Wang	—
2021	Double σ-Aromaticity in a Planar Zn-Doped Gold Cluster: Au9Zn–	Lai-Sheng Wang	—
2005	Chemical Bonding in Si52– and NaSi5– via Photoelectron Spectroscopy and Ab Initio Calculations	Lai-Sheng Wang	—
2006	Photoelectron Spectroscopy of Free Multiply Charged Keggin Anions a-[PM12O40]3– (M = Mo, W) in the Gas Phase	Lai-Sheng Wang	—
2005	Temperatures Dependent Photoelectron Spectroscopy of Methyl-Benzoate Anions: Observation of Steric Effect in Ortho-Methyl-Benzoate	Lai-Sheng Wang	—
2005	Probing the Low-Barrier Hydrogen Bond in Hydrogen Maleate in the Gas Phase: A Photoelectron Spectroscopy and Ab initio Study	Lai-Sheng Wang	—
2001	Vibrationally Resolved Photoelectron Spectroscopy of MgO– and ZnO– and the Low-Lying Electronic States of MgO and ZnO	Lai-Sheng Wang	—
2009	Photoelectron Angular Distribution and Molecular Structure in Multiply Charged Anions	Lai-Sheng Wang	—
2021	Probing the Dipole-Bound State in the 9-Phenanthrolate Anion by Photodetachment Spectroscopy, Resonant Two-Photon Photoelectron Imaging, and Resonant Photoelectron Spectroscopy	Lai-Sheng Wang	—
2005	Photoelectron Spectroscopy and Electronic Structures of Fullerene Oxides: C60Ox– (x = 1-3)	Lai-Sheng Wang	—
2000	Photoelectron Spectroscopy and Theoretical Calculations of SO4– and HSO4–: Confirmation of High Electron Affinities of SO4 and HSO4	Lai-Sheng Wang	—
2007	Probing the Structure and Bonding in Al6N– and Al6N by Photoelectron Spectroscopy and Ab Initio Calculations	Lai-Sheng Wang	—
2021	Expanded Inverse-Sandwich Complexes of Lanthanum Borides: La2B10– and La2B11–	Lai-Sheng Wang	—
2010	On the Electronic and Structural Properties of Tri-Niobium Oxide Clusters Nb3On− (n = 3-8): Photoelectron Spectroscopy and Density Functional Calculations	Lai-Sheng Wang	—
1999	Investigation of Free Singly and Doubly Charged Alkali Metal-Sulfate Ion Pairs: M+(SO42–) and [M+(SO42–)]2 (M = Na, K)	Lai-Sheng Wang	—
2005	Cu3C4– - A New Sandwich Molecule with Two Revolving C22– Units	Lai-Sheng Wang	—
2009	Probing the Electronic and Structural Properties of the Niobium Trimer Cluster and its Mono- and Di-oxides: Nb3On- and Nb3On (n = 0-2)	Lai-Sheng Wang	—
2003	Combined Quantum Chemistry and Photoelectron Spectroscopy Study of the Electronic Structure and Reduction Potentials of Rubredoxin Redox Site Analogs	Lai-Sheng Wang	—
2016	Probing the Electronic Structure and Chemical Bonding in High Oxidation State Uranium Oxides: UOx− and UOx (x = 3−5)	Lai-Sheng Wang	—
2008	Observation of H2 Aggregation onto a Doubly Charged Anion in a Temperature-Controlled Ion Trap	Lai-Sheng Wang	—
2003	Probing the Electronic Structure of the Di-Iron Subsite of [Fe]-Hydrogenase: A Photoelectron Spectroscopic Study of Fe(I)-Fe(I) Model Complexes	Lai-Sheng Wang	—
2010	Vibrationally-Resolved Photoelectron Spectroscopy of Di-Gold Carbonyl Clusters Au2(CO)n– (n = 1–3): Experiment and Theory	Lai-Sheng Wang	—
2013	Monohafnium Oxide Clusters HfOn– and HfOn (n = 1–6): Oxygen Radicals, Superoxides, Peroxides, Diradicals, and Triradicals	Lai-Sheng Wang	—
2008	A Photoelectron Spectroscopy and Ab Initio Study of the Structure and Bonding in Al7N– and Al7N	Lai-Sheng Wang	—
2021	Photoelectron Spectroscopy of Size-Selected Bismuth-Boron Clusters: BiBn– (n = 6–8)	Lai-Sheng Wang	—
2010	Photoelectron Spectroscopy of C60Fn– and C60Fm2– (n = 17, 33, 35, 43, 45, 47; m = 34, 46) in the Gas Phase and the Generation and Characterization of C1-C60F47– and D2-C60F44 in Solution	Lai-Sheng Wang	—
2020	High-Resolution Photoelectron Imaging and Photodetachment Spectroscopy of Cryogenically-Cooled IO–	Lai-Sheng Wang	—
2008	Observation of Entropic Effect on Conformation Changes of Complex Systems under Well-Controlled Temperature Condition	Lai-Sheng Wang	—
2014	Electronic Structure and Chemical Bonding of a Highly Stable and Aromatic Auro-Aluminum Oxide Cluster	Lai-Sheng Wang	—
2010	Photoelectron Imaging and Spectroscopy of MI2– (M = Cs, Cu, Au): Evolution from Ionic to Covalent Bonding	Lai-Sheng Wang	—
2008	On the Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster	Lai-Sheng Wang	—
2007	A Photoelectron Spectroscopic and Computational Study of Sodium Auride Clusters, NanAun– (n = 1–3)	Lai-Sheng Wang	—
2005	Electronic and Structural Evolution and Chemical Bonding in Ditungsten Oxide Clusters: W2On- and W2On (n = 1-6)	Lai-Sheng Wang	—
2006	Experimental and Computational Studies of Alkali-Metal Coinage-Metal Clusters	Lai-Sheng Wang	—
2007	Microsolvation of the Dicyanamide Anion: [N(CN)2–](H2O)n (n = 0–12)	Lai-Sheng Wang	—
2000	‘Napoleon Hat’ Structure of Tetraatomic Molecules. A Combined Photoelectron Spectroscopy and Ab Initio Study of CAlSi2– and Its Neutral	Lai-Sheng Wang	—
2007	On the Chemical Bonding of Gold in Auro-Boron Oxide Clusters AunBO– (n = 1-3)	Lai-Sheng Wang	—
2000	Photodetachment of Gaseous Multiply-Charged Anions –- Copper Phthalocyanine Tetrasulfonate Tetraanion: Tuning Molecular Electronic Energy Levels by Charging and Negative Electron Binding	Lai-Sheng Wang	—
2005	Electronic Structure of the Hydroxo and Methoxo OxometalateAnions MO3(OH)– and MO3(OCH3)– (M = Cr, Mo and W)	Lai-Sheng Wang	—
2017	Nucleation Kinetics from La Mer Burst Data	Jonathan S. Owen	—
1999	Fourier Transform Ultraviolet Spectroscopy of the A 2·3/2 · X 2·3/2 Transition of BrO	James G. Anderson	—
2001	Constraining the Mechanism of OH + NO2 Using Isotopically Labeled Reactants:· Experimental Evidence for HOONO Formation	James G. Anderson	—
2005	Rotationally Resolved Absorption Cross Sections of Formaldehyde in the 28100·28500 cm-1 (351·356 nm) Spectral Region:· Implications for in Situ LIF Measurements	James G. Anderson	—
2000	An Experimental Method for Testing Reactivity Models:· A High-Pressure Discharge·Flow Study of H + Alkene and Haloalkene Reactions	James G. Anderson	—
2001	Establishing the Dependence of [HO2]/[OH] on Temperature, Halogen Loading, O3, and NOx Based on in Situ Measurements from the NASA ER-2	James G. Anderson	—
2000	Multiple Excited States in a Two-State Crossing Model:· Predicting Barrier Height Evolution for H + Alkene Addition Reactions	James G. Anderson	—
2010	Experimental Evidence for the Pressure Dependence of the Reaction Rate Constant between Acetic Acid and Hydroxyl Radicals	James G. Anderson	—
2001	The NOx·HNO3 System in the Lower Stratosphere:· Insights from In Situ Measurements and Implications of the JHNO3·[OH] Relationship	James G. Anderson	—
2009	Chlorine-Catalyzed Ozone Destruction: Cl Atom Production from ClOOCl Photolysis	James G. Anderson	—
2009	Rate Constants of Nine C6·C9 Alkanes with OH from 230 to 379 K: Chemical Tracers for [OH]	James G. Anderson	—
2001	Sources, Sinks, and the Distribution of OH in the Lower Stratosphere	James G. Anderson	—
1997	Isotope Specific Kinetics of Hydroxyl Radical (OH) with Water (H2O): Testing Models of Reactivity and Atmospheric Fractionation	James G. Anderson	—
2001	High-Pressure Flow Reactor Product Study of the Reactions of HOx + NO2: The Role of Vibrationally Excited Intermediates	James G. Anderson	—
2009	Experimental Study of the Kinetics of the Reaction of Acetic Acid with Hydroxyl Radicals from 255 to 355 K	James G. Anderson	—
1998	New Rate Constants for Ten OH Alkane Reactions from 300 to 400 K:· An Assessment of Accuracy	James G. Anderson	—
2001	Mechanism of HOx Formation in the Gas-Phase Ozone-Alkene Reaction. 2. Prompt versus Thermal Dissociation of Carbonyl Oxides to Form OH	James G. Anderson	—
2001	Mechanism of HOx Formation in the Gas-Phase Ozone·Alkene Reaction. 1. Direct, Pressure-Dependent Measurements of Prompt OH Yields	James G. Anderson	—
2021	Bob Cave Memorial	Joseph Subotnik	—
2022	Simultaneous optimization of nuclear-electronic orbitals	Sharon Hammes-Schiffer	—
2009	Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method	Sharon Hammes-Schiffer	—
1997	Development of a potential surface for simulation of proton and hydride transfer in solution: Application to NADH hydride transfer	Sharon Hammes-Schiffer	—
2023	Assessing implicit and explicit polarizable solvation models for nuclear-electronic orbital systems: Quantum proton polarization and solvation energetics	Sharon Hammes-Schiffer	—
2017	Calculation of positron binding energies and electron-positron annihilation rates for atomic systems with the reduced explicitly correlated Hartree-Fock method within the nuclear-electronic orbital framework	Sharon Hammes-Schiffer	—
2019	Structure and Dynamics of the Methane-Propane van der Waals Complex	Eric Arsenault	—

Citations as counted, before any journal weight: 202 of these 290 works carry a count, and a work with no count is unknown, never a zero.