Search filters

List of works by Joseph Francisco

A Computational Study Investigating the Energetics and Kinetics of the HNCO + (CH3)2NH Reaction Catalyzed by a Single Water Molecule.

scientific article published on 16 October 2017

A Coupled Cluster Investigation of SNO Radical Isomers and Their Reactions with Hydrogen Atom: Insight into Structures, Conformers, Barriers, and Energetics.

scientific article published on 17 August 2017

A New Mechanism of Acid Rain Generation from HOSO at the Air-Water Interface

scientific article published on 09 October 2019

A Remarkable, Stable Radical-Molecule Complex: HO(2) small middle dotCF(3)C(O)OH

scientific article published on 01 December 2000

A Singlet Thiophosphoryl Nitrene and Its Interconversion with Thiazyl and Thionitroso Isomers.

scientific article

A Theoretical Examination of the Isomerization Pathways for HBrO 3 Isomers

scientific article (publication date: October 2000)

A computational study of the reaction between FO radicals and methane ⬇️

scholarly article

A gas-to-particle conversion mechanism helps to explain atmospheric particle formation through clustering of iodine oxides

scientific article published on 09 September 2020

A group increment scheme for infrared absorption intensities of greenhouse gases

A mass spectrometric approach for probing the stability of bioorganic radicals

scientific article published on 20 January 2014

A molecular perspective for global modeling of upper atmospheric NH3 from freezing clouds

scientific article published on 30 May 2018

A possible unaccounted source of atmospheric sulfate formation: amine-promoted hydrolysis and non-radical oxidation of sulfur dioxide

scientific article published on 10 January 2020

A spectroscopic case for SPSi detection: The third-row in a single molecule

scientific article

A surface-stabilized ozonide triggers bromide oxidation at the aqueous solution-vapour interface

scientific article published on 26 September 2017

A synergetic stabilization and strengthening strategy for two-dimensional ordered hybrid transition metal carbides

scientific article published on 01 December 2018

Ab Initio Study of Hydrogen Migration across n-Alkyl Radicals ⬇️

scientific article published on March 17, 2011

Ab initio and RRKM study of the reaction of ClO with HOCO radicals

scientific article published in November 2009

Ab initio and analytical intermolecular potential for ClO-H2O

scientific article published on 01 March 2007

Ab initio and direct dynamics study of the reaction of Cl atoms with HOCO

scientific article published on 01 August 2008

Ab initio ro-vibronic spectroscopy of the Π2 PCS radical and Σ+1PCS- anion

scientific article

Ab initio spectroscopic characterization of the HNNO and ONHN radicals ⬇️

scientific article published on February 28, 2011

Ab initio structural and spectroscopic study of HPS(x) and HSP(x) (x = 0,+1,-1) in the gas phase

scientific article published in November 2013

Ab initio study of chain branching reactions involving second generation products in hydrocarboncombustion mechanisms ⬇️

scientific article published on 02 November 2011

Ab initio study of hydrogen migration in 1-alkylperoxy radicals

scientific article published on November 2010

Ab initio study of key branching reactions in biodiesel and Fischer-Tropsch fuels

scientific article published on 16 August 2011

Ab initio study of the electronic spectrum of peroxyacetyl nitrate

scientific article published in October 2004

Ab initio study of the reaction of ozone with bromide ion.

scientific article published on 10 February 2015

Ab initio study of the structure, bonding, vibrational spectra, and energetics of XBS+ (where X=H, F, and Cl)

scientific article published on 01 March 2006

Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.

scientific article published in July 2017

Accurate theoretical study of PSq (q = 0,+1,−1) in the gas phase ⬇️

scientific article published on June 28, 2012

Activation of Dioxygen by Halocarbon Ions

Adiabatic electron affinity and ionization potential for BrO radical

Adsorption and isomerization of glyoxal and methylglyoxal at the air/hydroxylated silica surface

scientific article published on 01 April 2020

An ab initio investigation of the ground and low-lying singlet and triplet electronic states of XNO2 and XONO (X = Cl, Br, and I).

scientific article

An ab initio molecular orbital study of the mechanism for the gas-phase water-mediated decomposition and the formation of hydrates of peroxyacetyl nitrate (PAN).

scientific article published in August 2005

An ab initio study of the competing reaction channels in the reaction of HOCO radicals with NO and O2

An ab initio study of the hydrogen abstraction reaction of methane by bromine atoms and bromine monoxide radicals

scholarly article

An ab initio study of the low-lying electronic states of S3

scientific article published on 01 August 2006

An ab initio study of the reaction of HOCO radicals with NO2: addition/elimination mechanism

scientific article

An examination of the heats of formation for HFCO and HClCO molecules

scholarly article

An ultralow-density porous ice with the largest internal cavity identified in the water phase diagram

scientific article published on 10 June 2019

Analytic ab initio-based molecular interaction potential for the BrO⋅H2O complex

scientific article

Anharmonic Frequencies and Spectroscopic Constants of OAlOH and AlOH: Strong Bonding but Unhindered Motion

scientific article published on 12 October 2020

Are helionitronium trications stable?

scientific article

Assisted Self-Assembly of Nanoporous Ices via Carbon Nanomaterial Templates

scholarly article

Atmospheric Oxidation of Tetrachloroethylene: An Ab Initio Study ⬇️

scientific article published on September 2, 2010

Atmospheric Oxidation of Trichloroethylene: An Ab Initio Study ⬇️

scientific article published on September 2, 2010

Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces

scientific article published on 01 June 2019

Atmospheric chemistry of alternative fuels and alternative chlorofluorocarbons

scientific article published on 01 December 2003

Atmospheric oxidation mechanism of 1,2-dibromoethane

scientific article

Atmospheric oxidation mechanism of bromoethane

scientific article published on 17 October 2007

Atmospheric oxidation mechanism of hydroxymethyl hydroperoxide.

scientific article

Atmospheric oxidation of peroxyacetic acid

scientific article published on 5 December 2013

Atmospheric oxidation pathways of acetic acid

scientific article

Atmospheric significance of water clusters and ozone-water complexes

scientific article published on 26 September 2013

Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice

scientific article published on 01 January 2020

Benchmark study of the structural and spectroscopic parameters of the hydroxymethyl peroxy (HOCH2OO) radical and its decomposition reaction to HO2 and H2CO.

scientific article published on April 2017

Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide

article

Bipolar magnetic semiconductors among intermediate states during the conversion from Sc2C(OH)2 to Sc2CO2 MXene

scientific article published on 01 May 2018

Bond dissocation and conformational energetics of tetrasulfur: a quantum Monte Carlo study

scientific article published on 25 January 2008

Bond dissociation energies in second-row compounds

scientific article published on 20 March 2008

Bromite Ion Catalysis of the Disproportionation of Chlorine Dioxide with Nucleophile Assistance of Electron-Transfer Reactions between ClO2 and BrO2 in Basic Solution ⬇️

scientific article published on January 14, 2002

CO Separation from H2 via Hydrate Formation in Single-Walled Carbon Nanotubes

scientific article

Caged Nitric Oxide-Thiyl Radical Pairs

scientific article published on 18 February 2019

Can Urea Be a Seed for Aerosol Particle Formation in Air?

scientific article published on 9 March 2018

Capture of the Sulfur Monoxide-Hydroxyl Radical Complex

scientific article published on 23 January 2020

Carboxylic acid catalyzed hydration of acetaldehyde

scientific article published on 23 March 2015

Cavity Ringdown Spectroscopy ofcis-cisHOONO and the HOONO/HONO2Branching Ratio in the Reaction OH + NO2+ M

scientific article published in September 2003

Characterization of the electronic states of the biological relevant SSNO molecule

scientific article published in February 2017

Characterizing hydrophobicity of amino acid side chains in a protein environment via measuring contact angle of a water nanodroplet on planar peptide network.

scientific article

Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics

scientific article

ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers

scientific article published on 9 September 2008

Climate Metrics for C1-C4 Hydrofluorocarbons (HFCs)

scientific article published on 11 May 2020

Communication: Interaction of BrO radical with the surface of water

scientific article published in December 2016

Communication: Spectroscopic consequences of proton delocalization in OCHCO⁺.

scientific article

Communication: Theoretical prediction of the structure and spectroscopic properties of the X̃ and à states of hydroxymethyl peroxy (HOCH2OO) radical

scientific article published on 14 January 2013

Competition between hydrogen abstraction and halogen displacement in the reaction of Br with CH3I, CH3Br, and CH3Cl

scientific article published on 20 June 2007

Competition of charge- versus radical-directed fragmentation of gas-phase protonated cysteine sulfinyl radicals

scientific article published on 10 April 2013

Computational Prediction of Novel Ice Phases: A Perspective

scientific article published on 12 August 2020

Computational study of hydrogen-bonded complexes of HOCO with acids: HOCO⋯HCOOH, HOCO⋯H2SO4, and HOCO⋯H2CO3 ⬇️

scientific article published on August 14, 2012

Computational study of the linear proton bound ion–molecule complexes of HCNH+ with HCN and HNC ⬇️

scientific article published on 01 July 2013

Computational study on the existence of organic peroxy radical-water complexes (RO2.H2O).

scientific article published on 29 January 2008

Computationally Efficient Methodology to Calculate C−H and C−X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes

Controllable magnitude and anisotropy of the electrical conductivity of Hf3C2O2 MXene

scientific article

Controlling states of water droplets on nanostructured surfaces by design

scientific article published on 6 November 2017

Convolution and deconvolution of focused beam data in multiphoton decomposition experiments

scholarly article

Coupled cluster study of the energetic properties of S2x (x=0,+1,1)

scientific article published on 01 April 2007

Coupled-cluster and multireference configuration interaction study of the low-lying excited states of the H2O2-H2O complex ⬇️

scientific article published on December 7, 2012

Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4

scientific article published on 01 November 2007

Cover Feature: The Trifluoromethyl Sulfinyl and Oxathiyl Radicals (Chem. Eur. J. 7/2018)

Criegee intermediate inside fullerene cage: Evidence for size-dependent reactivity

scientific article published on 01 June 2018

Criegee intermediate-hydrogen sulfide chemistry at the air/water interface

scientific article published on 16 May 2017

Crystal structure and encapsulation dynamics of ice II-structured neon hydrate

scientific article

Design strategies to minimize the radiative efficiency of global warming molecules

scientific article

Designing flexible 2D transition metal carbides with strain-controllable lithium storage

scientific article published on 11 December 2017

Determination of the rate constant for sulfur recombination by quasiclassical trajectory calculations

scientific article published on May 2008

Dihalogenated Methylperoxy Radicals: Spectroscopic Characterization and Photodecomposition by Release of HO

scientific article published on 19 February 2020

Dimethyl ether oxidation at elevated temperatures (295-600 K).

scientific article

Dimethylamine Addition to Formaldehyde Catalyzed by a Single Water Molecule: A Facile Route for Atmospheric Carbinolamine Formation and Potential Promoter of Aerosol Growth

scientific article published on 25 September 2015

Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.

scientific article published on 10 December 2012

Direct ab initio dynamics study of the OH + HOCO reaction

scientific article published on 01 June 2005

Direct observation of 2-dimensional ices on different surfaces near room temperature without confinement

scientific article published on 02 August 2019

Distinct ice patterns on solid surfaces with various wettabilities

scientific article published on 9 October 2017

Does chlorine peroxide absorb below 250 nm?

scientific article published on 01 August 2004

Editorial: Securing Academic Freedom through Networks

scientific article published on 12 March 2019

Effects of a single water molecule on the OH + H2O2 reaction

scientific article published on 29 March 2012

Electronic and spectroscopic characterizations of SNP isomers

scientific article published in February 2018

Electronic states, conical intersections, and spin-rovibronic spectroscopy of the nitrogen oxide sulfide radical ⬇️

scientific article published on March 14, 2013

Elemental sulfur aerosol-forming mechanism

scientific article published on 17 January 2017

Elucidating the molecular mechanisms of Criegee-amine chemistry in the gas phase and aqueous surface environments

scholarly article

Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate

scientific article

Energetic Properties and Electronic Structure of [C,N,O,P] and [C,N,S,P] Isomers.

scientific article published on 14 February 2017

Energetic Properties and Electronic Structure of [Si,N,S] and [Si,P,S] Isomers.

scientific article published on 25 February 2016

Energetic Properties, Spectroscopy, and Reactivity of NF3O

scientific article published on 01 June 2020

Energetics and kinetics of the reaction of HOCO with hydrogen atoms

scientific article published on 01 June 2008

Energetics and molecular dynamics of the reaction of HOCO with HO(2) radicals

scientific article

Energetics, structure, and rovibrational spectroscopic properties of the sulfurous anions SNO(-) and OSN(.).

scientific article published on November 2015

Evidence of Spontaneous Formation of Two-Dimensional Amorphous Clathrates on Superhydrophilic Surfaces

scholarly article published on 18 January 2024

Evidence of low-density and high-density liquid phases and isochore end point for water confined to carbon nanotube

scientific article published on 3 April 2017

Evidence of the Elusive Gold-Induced Non-classical Hydrogen Bonding in Aqueous Environments

scientific article published on 18 March 2020

Excited states and photodissociation of hydroxymethyl hydroperoxide

scientific article published in May 2008

Excited states of OH-(H₂O)n clusters for n = 1-4: an ab initio study.

scientific article

Experimental Observation of the 16‐Electron Molecules SPN, SNP, and Cyclic PSN ⬇️

scientific article published on January 20, 2012

Experimental and ab initio study of the HO2.CH3OH complex: thermodynamics and kinetics of formation

scientific article published in June 2006

FCO: UV spectrum, self-reaction kinetics and chain reaction with F2

scholarly article

Formation of HONO from the NH3-promoted hydrolysis of NO2 dimers in the atmosphere.

scientific article

Formation of porous ice frameworks at room temperature

scientific article published on 3 August 2021

Full-Dimensional Theory of Pair-Correlated HNCO Photofragmentation

scientific article published on 12 May 2017

Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields

scientific article

Gas Phase Hydrolysis of Formaldehyde To Form Methanediol: Impact of Formic Acid Catalysis ⬇️

scientific article published on April 24, 2013

Gas-Phase Generation and Decomposition of a Sulfinylnitrene into the Iminyl Radical OSN.

scientific article published on 17 December 2015

Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process

scientific article published on 23 May 2019

Gas-Phase Unimolecular Dissociation Reveals Dominant Base Property of Protonated Homocysteine Sulfinyl Radical Ions

scientific article published on 4 November 2015

Graph theory for fused cubic clusters of water dodecamer

scientific article published in December 2005

Ground and electronically excited states of methyl hydroperoxide: comparison with hydrogen peroxide

scientific article published in September 2006

H-X (X = H, CH3, CH2F, CHF2, CF3, and SiH3) Bond Activation by Criegee Intermediates: A Theoretical Perspective.

scientific article published on 21 November 2017

HIOx-IONO2 Dynamics at the Air-Water Interface: Revealing the Existence of a Halogen Bond at the Atmospheric Aerosol Surface

scientific article published on 24 June 2020

HNO3−NHx, H2SO4−NHx, CH(O)OH−NHx, and CH3C(O)OH−NHx complexes and their role in the formation of condensation nuclei ⬇️

scientific article published on December 28, 2011

HNS(+) and HSN(+) cations: Electronic states, spin-rovibronic spectroscopy with planetary and biological implications

scientific article

HOCO Radical Chemistry ⬇️

scientific article published on 07 October 2010

Heat of formation determination of the ground and excited state of cyanomethylene (HCCN) radical ⬇️

scholarly article

Heats of formation of the H1,2OmSn (m, n = 0-3) molecules from electronic structure calculations

scientific article published in October 2009

Heteroatom Tuning of Bimolecular Criegee Reactions and Its Implications

scientific article published on 28 September 2016

Heterocumulene Sulfinyl Radical OCNSO

Heterocumulene Sulfinyl Radical OCNSO.

scientific article published on 11 January 2017

Heterogeneous Reactions of SO3 on Ice: An Overlooked Sink for SO3 Depletion

scientific article published on 27 January 2020

High level ab initio study of the structure and vibrational spectra of HO(2)NO(2).

scientific article published in September 2004

High-level ab initio studies of the structure, vibrational spectra, and energetics of S3

scientific article published on 01 August 2005

How Does the Central Atom Substitution Impact the Properties of a Criegee Intermediate? Insights from Multireference Calculations.

scientific article published on 12 October 2017

How We Can Rebuild Trust in Science-And Why We Must

scientific article published on 24 July 2018

Hydration, Solvation, and Isomerization of Methylglyoxal at the Air/Water Interface: New Mechanistic Pathways

scientific article published on 13 March 2020

Hydrogen Migrations in Alkylcycloalkyl Radicals: Implications for Chain‐Branching Reactions in Fuels ⬇️

scientific article published on July 24, 2012

Hydrogen Sulfide Induced Carbon Dioxide Activation by Metal-Free Dual Catalysis

scientific article published on 16 February 2016

Hydrogen Sulfide as a Scavenger of Sulfur Atomic Cation.

scientific article

Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interface.

scientific article published in June 2016

Hydrolysis of glyoxal in water-restricted environments: formation of organic aerosol precursors through formic acid catalysis

scientific article published on 29 May 2014

Hydrolysis of ketene catalyzed by formic acid: modification of reaction mechanism, energetics, and kinetics with organic acid catalysis.

scientific article published on 29 January 2015

Hydroxyalkoxy radicals: importance of intramolecular hydrogen bonding on chain branching reactions in the combustion and atmospheric decomposition of hydrocarbons

scientific article published on 7 November 2014

Hydroxyl radical substitution in halogenated carbonyls: oxalic acid formation

scientific article published in March 2010

Hydroxyl-radical-initiated oxidation mechanism of bromopropane

scientific article published on 31 July 2008

Identification of Key Intermediates during the NO and H2S Crosstalk Signaling Pathways.

scientific article published on 28 February 2018

Identifying Cytosine-Specific Isomers via High-Accuracy Single Photon Ionization

scientific article

Identifying the molecular origin of global warming

scientific article

Impact of water on the OH + HOCl reaction

scientific article published on 14 February 2011

In-Situ Observation of the pH Gradient near the Gas Diffusion Electrode of CO2 Reduction in Alkaline Electrolyte

scientific article published on 21 July 2020

Infrared spectrum and stability of the H2O-HO complex: experiment and theory

scientific article published on 01 January 2010

Insight into Chemistry on Cloud/Aerosol Water Surfaces

scientific article published on 10 April 2018

Integrating Rh Species with NiFe-Layered Double Hydroxide for Overall Water Splitting

scientific article published on 05 December 2019

Interaction between OH radical and the water interface

scientific article published on 03 May 2008

Interaction of ClO radical with liquid water

scientific article published on 01 October 2009

Interaction of SO2 with the Surface of a Water Nanodroplet.

scientific article published on 30 October 2017

Interaction of the NH2 Radical with the Surface of a Water Droplet

scientific article published on 14 September 2015

Interconnection of reactive oxygen species chemistry across the interfaces of atmospheric, environmental, and biological processes

scientific article

Interfaces Select Specific Stereochemical Conformations: The Isomerization of Glyoxal at the Liquid Water Interface.

scientific article published on 16 November 2016

International Scientific Collaborations: A Key to Scientific Success

scientific article

Intramolecular hydrogen bonding in malonaldehyde and its radical analogues.

scientific article published in September 2017

Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction

Investigation of the Atmospheric Oxidation Pathways of Bromoform: Initiation via OH/Cl Reactions

article published in 2002

Ion pair particles at the air-water interface

scientific article published on 6 November 2017

Ion-specific ice recrystallization provides a facile approach for the fabrication of porous materials

scientific article

Laboratory evidence for a key intermediate in the Venus atmosphere: peroxychloroformyl radical

scholarly article

MRD-CI study of the photodissociative behavior of HOOOCl, a molecule relevant to atmospheric chemistry

scientific article published on 01 May 2005

Many-body decomposition of the binding energies for OH.(H2O)2 and OH.(H2O)3 complexes

scientific article published on 01 February 2008

Mechanism for Rapid Conversion of Amines to Ammonium Salts at the Air-Particle Interface

scientific article published on 31 December 2020

Mechanisms for the breakdown of halomethanes through reactions with ground-state cyano radicals

scientific article published on 26 September 2014

Mechanisms of Acid-Promoted N2 and N2O Generation from NH2NO and NH2NO2

scientific article published on 18 August 2020

Mechanistic Insight into the Reaction of Organic Acids with SO3 at the Air-Water Interface

scientific article published on 08 May 2019

Mechanistic study of the gas-phase decomposition of methyl formate

scientific article published in August 2003

Mechanistic study of the photoexcitation, photoconversion, and photodissociation of CS2

scientific article published on 01 August 2018

Molecular Interaction and Orientation of HOCl on Aqueous and Ice Surfaces

scientific article published on 30 September 2020

Molecular oxygen generation from the reaction of water cations with oxygen atoms

scientific article published on 01 May 2019

Molecular reactions at aqueous interfaces

scientific article published on 16 July 2020

Molecular structure and energetics of BrOx radicals (where x=1, 2, and 3)

scholarly article

Molecular tuning of the closed shell C-H···F-C hydrogen bond

scientific article

Molecularly Tuning the Radicaloid N-H···O═C Hydrogen Bond

scientific article published on 18 February 2016

Multielemental single-atom-thick A layers in nanolaminated V2(Sn, A) C (A = Fe, Co, Ni, Mn) for tailoring magnetic properties

scientific article published on 26 December 2019

Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction

scientific article published on 20 May 2020

Multiple Wetting-Dewetting States of a Water Droplet on Dual-Scale Hierarchical Structured Surfaces

scientific article published on 24 June 2021

Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton-Transfer Mechanism on the Surface of Water

scientific article published on 04 February 2016

New Insights into the Stability of Anhydrous 2H-imidazolium Fluoride and its High Dissolution Capability toward a Strongly Hydrogen-bonded Compound

scientific article published on 20 May 2020

New Mechanistic Pathways for Criegee-Water Chemistry at the Air/Water Interface

scientific article published on 10 August 2016

New insight into the helium-induced damage in MAX phase Ti3AlC2 by first-principles studies.

scientific article published in September 2015

New pathways for chlorine dioxide decomposition in basic solution

scientific article published on 01 December 2002

Nitric Acid-Amine Chemistry in the Gas Phase and at the Air-Water Interface

scientific article published on 24 April 2018

OH.N2 and SH.N2 radical-molecule van der Waals complex

scientific article published on 01 August 2009

On the interactions between atmospheric radicals and cloud droplets: a molecular picture of the interface

scientific article published on 6 August 2003

On the role of HNS and HSN as light-sensitive NO-donors for delivery in biological media

scientific article published in October 2015

On the role of the simplest S-nitrosothiol, HSNO, in atmospheric and biological processes

scientific article published on 01 December 2013

Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.

scientific article published in February 2013

Organic Acid Formation from the Atmospheric Oxidation of Gem Diols: Reaction Mechanism, Energetics, and Rates

scientific article published on 23 July 2018

Overlooked significance of iodic acid in new particle formation in the continental atmosphere

scientific article published on 24 July 2024

Oxygenate-Induced Tuning of Aldehyde-Amine Reactivity and Its Atmospheric Implications

scientific article published on 10 January 2017

Parent Thioketene S-Oxide H2 CCSO: Gas-Phase Generation, Structure, and Bonding Analysis.

scientific article

Phase behaviors of deeply supercooled bilayer water unseen in bulk water.

scientific article published on 24 April 2018

Phenylsulfinyl Radical: Gas-Phase Generation, Photoisomerization, and Oxidation

scientific article published on 25 July 2018

Phonon-mediated stabilization and softening of 2D transition metal carbides: case studies of Ti2CO2 and Mo2CO2

scientific article published on 01 May 2018

Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus

scientific article published in 2022

Photochemistry from low-lying states of HOSO

scientific article published on 01 April 2020

Photochemistry of HOSO radical in the gas phase

scientific article published on 01 September 2019

Photochemistry of OPN: Formation of Cyclic PON and Reversible Combination with Carbon Monoxide

scientific article published on 05 September 2018

Photochemistry of SO at the Air-Water Interface: A Source of OH and HOSO Radicals

scientific article published on 21 September 2018

Photochemistry of oxidized Hg(I) and Hg(II) species suggests missing mercury oxidation in the troposphere

scientific article published on 23 November 2020

Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury

scientific article published on 12 December 2019

Photodissociation dynamics of CBr4 at 267 nm by means of ion velocity imaging

scientific article published in October 2006

Photodissociation studies of CBr(4) (+) and CBr(3) (+) at 267 nm using ion velocity imaging

scientific article published in September 2004

Photoinduced Sulfur-Nitrogen Bond Rotation and Thermal Nitrogen Inversion in Heterocumulene OSNSO.

scientific article published on 6 January 2018

Photoinduced oxidation reactions at the air-water interface

scientific article published on 24 August 2020

Primary steps in the reaction of OH radicals with amino acids at low temperatures in Laval nozzle expansions: perspectives from experiment and theory.

scientific article published in July 2009

Primary steps in the reaction of OH radicals with peptide systems: perspective from a study of model amides

scientific article

Probing OH stretching overtones of CH3OOH through action spectroscopy: Influence of dipole moment dependence on HOOC torsion

scientific article

Probing the radical and base dual properties of peptide sulfinyl radicals via mass spectrometry

scientific article

Production of hydrogen peroxide enabled by microdroplets

scientific article published on 04 September 2019

Production of singlet oxygen atoms by photodissociation of oxywater

scientific article published on 01 February 2009

Promising electron mobility and high thermal conductivity in Sc2CT2 (T = F, OH) MXenes

scientific article published on 2 March 2016

Proton affinity of methyl nitrite and methyl peroxynitrite: implications for measuring branching ratios of alkyl nitrates and nitrites

scientific article published on 29 July 2008

Proton affinity of methyl peroxynitrate

scientific article published on 13 December 2007

Protonation of water clusters induced by hydroperoxyl radical surface adsorption

scientific article published on 23 March 2011

Protonation study of peroxynitric acid and peroxynitrous acid.

scientific article published in November 2004

Quantitative Kinetics of the Reaction between CH<sub>2</sub>OO and H<sub>2</sub>O<sub>2</sub> in the Atmosphere

scientific article published in 2022

Quantum Chemical Analysis of the CO-HNN(+) Proton-Bound Complex

scientific article published on 19 September 2016

Quantum Chemical Rovibrational Analysis of the HOSO Radical.

scientific article published on 3 October 2017

Quantum force molecular dynamics study of the reaction of O atoms with HOCO

scientific article published on 01 September 2007

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+.

scientific article published in June 2012

Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues

scientific article published on August 2015

Radical hydrogen bonding: origin of stability of radical-molecule complexes

scientific article published in October 2007

Radical-molecule complexes: changing our perspective on the molecular mechanisms of radical-molecule reactions and their impact on atmospheric chemistry

scientific article

Rapid Atmospheric Reactions between Criegee Intermediates and Hypochlorous Acid

scholarly article

Rapid sulfuric acid-dimethylamine nucleation enhanced by nitric acid in polluted regions

scientific article published on 31 August 2021

Rate measurement of reactions of trifluoromethyl radicals with nitrogen dioxide ⬇️

scholarly article

Rational Design of Flexible Two-Dimensional MXenes with Multiple Functionalities

scientific article published on 11 November 2019

Reaction of Criegee Intermediate with Nitric Acid at the Air-Water Interface.

scientific article published on 22 March 2018

Reactions of Criegee Intermediates with Non-Water Greenhouse Gases: Implications for Metal Free Chemical Fixation of Carbon Dioxide.

scientific article published on 21 August 2017

Reactive scattering dynamics in atom+polyatomic systems: F+C2H6-->HF(v,J)+C2H5.

scientific article

Reactivity Trends within Alkoxy Radical Reactions Responsible for Chain Branching ⬇️

scientific article published on October 25, 2011

Reactivity of Undissociated Molecular Nitric Acid at the Air-Water Interface

scientific article published on 23 December 2020

Reactivity of atmospherically relevant small radicals at the air-water interface

scientific article published on 21 March 2012

Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer.

scientific article

Reactivity of volatile organic compounds at the surface of a water droplet

scientific article published on 9 July 2012

Reconciling the Debate on the Existence of Pentazole HN5 in the Pentazolate Salt of (N5)6(H3O)3(NH4)4Cl

scientific article published on 08 February 2019

Red-Light Initiated Decomposition of α-Hydroxy Methylperoxy Radical in the Presence of Organic and Inorganic Acids: Implications for the HOx Formation in the Lower Stratosphere

scientific article published on 12 April 2016

Red-Light-Induced Decomposition of an Organic Peroxy Radical: A New Source of the HO2 Radical.

scientific article published on 11 November 2015

Relative vibrational overtone intensity of cis-cis and trans-perp peroxynitrous acid

scientific article

Reply to Wallington et al.: Differences in electronic structure of global warming molecules lead to different molecular properties.

scientific article published on 17 November 2010

Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations

scientific article published on 11 April 2016

Rich proton dynamics and phase behaviours of nanoconfined ices

scholarly article published on 22 January 2024

Role of Double Hydrogen Atom Transfer Reactions in Atmospheric Chemistry

scientific article published on 13 April 2016

Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of cis-cis HOONO.

scientific article published in March 2005

Role of Proton Tunneling and Metal-Free Organocatalysis in the Decomposition of Methanediol: A Theoretical Study

scientific article published on 17 May 2017

Role of Water on the Rotational Dynamics of the Organic Methylammonium Cation: A First Principles Analysis

scientific article published in Scientific Reports

Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram

scientific article published on 26 April 2019

Scholarly Integrity

scientific article published on 22 March 2017

Selectivity in ROS-induced peptide backbone bond cleavage

scientific article published on 20 November 2014

Self-Catalytic Reaction of SO and NH To Produce Sulfamic Acid and Its Implication to Atmospheric Particle Formation

scientific article published in 2018

Self-Catalytic Reaction of SO3 and NH3 To Produce Sulfamic Acid and Its Implication to Atmospheric Particle Formation

article published in 2018

Side-on versus end-on bonding of O2 to the FSO3 radical: matrix isolation and ab initio study of FSO5

scientific article published on 01 January 2007

Simplest N-Sulfonylamine HNSO2.

scientific article

Single-Molecule Catalysis Revealed: Elucidating the Mechanistic Framework for the Formation and Growth of Atmospheric Iodine Oxide Aerosols in Gas-Phase and Aqueous Surface Environments

scientific article published on 26 October 2018

Specific inter-domain interactions stabilize a compact HIV-1 Gag conformation

scientific article published on 22 August 2019

Spectral Marker for Cα Damage in Beta Peptides ⬇️

scientific article published on January 10, 2013

Spectroscopic Characterization of HSO<sub>2</sub><sup>•</sup> and HOSO<sup>•</sup> Intermediates Involved in SO<sub>2</sub> Geoengineering

scientific article published in 2021

Spectroscopic Identification of H2 NSO and syn- and anti-HNSOH Radicals

scientific article published on 25 April 2018

Spectroscopic characterization of the ethyl radical-water complex

scientific article published in October 2016

Spectroscopic characterization of the first excited state and photochemistry of the HO3 radical

scientific article published on 01 February 2020

Spectroscopic evidence for the existence of the CF3OSO3 radical

scientific article published on 01 October 2005

Spectroscopic identification and stability of the intermediate in the OH + HONO2 reaction

scholarly article

Spectroscopic identification of the •SSNO isomers

scientific article published on 01 September 2020

Spectroscopic investigation of [Al,N,C,O] refractory molecules

scientific article published on 01 December 2019

Spectroscopic properties and stability of the SH x H2O open shell complex

scientific article published on 01 March 2009

Spectroscopic signatures of ozone at the air-water interface and photochemistry implications.

scientific article

Spectroscopy and Stability of AlOP: A Possible Progenitor of Interstellar Metal

scientific article published on 07 January 2019

Spectroscopy and characterization of AlNX (X = O and S): Triatomic circumstellar molecules

scientific article published on 01 March 2019

Spontaneous formation of one-dimensional hydrogen gas hydrate in carbon nanotubes

scientific article published on 12 June 2014

Structural and spectroscopic study of the linear proton-bound complex of PN with HNP+ ⬇️

scientific article published on February 21, 2013

Structural and spectroscopic study of the van der Waals complex of CO with HCO+ and the isoelectronic complex of CS with HCS+ ⬇️

scientific article published on May 14, 2012

Structure and spectroscopic properties of low-lying states of the HOC(O)O radical

scientific article

Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(+).

scientific article

Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical

scientific article published in October 2009

Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations

scientific article published on 01 April 2008

Structures, Relative Stabilities, and Spectra of Isomers of HClO2

Study of electronic structure and dynamics of interacting free radicals influenced by water

scientific article published in March 2009

Substituent effects on the spectroscopic properties of Criegee intermediates

scientific article

Sulfur atom exchange in the reaction of SH radicals with S atoms

scientific article published on 01 June 2007

Sulfuric acid as autocatalyst in the formation of sulfuric acid

scientific article published on 13 December 2012

Surface Electrochemical Stability and Strain‐Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides

scholarly article

Surprising Stability of Larger Criegee Intermediates on Aqueous Interfaces

scientific article published on 4 May 2017

Temperature-Dependent Rate Coefficients for the Reaction of CH2OO with Hydrogen Sulfide.

scientific article published on 9 January 2017

The Aqueous Surface as an Efficient Transient Stop for the Reactivity of Gaseous NO<sub>2</sub> in Liquid Water

scientific article published on 04 December 2020

The Isomerization of Methoxy Radical: Intramolecular Hydrogen Atom Transfer Mediated through Acid Catalysis ⬇️

scientific article published on January 28, 2011

The Methylsulfonyloxyl Radical, CH3SO3.

scientific article published on 6 August 2015

The OH radical-H2O molecular interaction potential

scientific article published on 01 June 2006

The Role of Catalysis in Alkanediol Decomposition: Implications for General Detection of Alkanediols and Their Formation in the Atmosphere

scientific article published on 01 September 2015

The SF5Ox radicals, x=0-3

scientific article published on 01 December 2004

The Stability of α-Hydroperoxyalkyl Radicals.

scientific article published on 3 November 2016

The Trifluoromethyl Sulfinyl and Oxathiyl Radicals.

scientific article published on 30 October 2017

The Trifluoromethyltrioxy Radical, CF3OOO ⬇️

scientific article published on October 6, 2003

The Triplet Hydroxyl Radical Complex of Phosphorus Monoxide

scientific article published on 19 October 2020

The atmospheric oxidation of CH3OOH by the OH radical: the effect of water vapor.

scientific article

The binding energy and bonding in dialane

scientific article published on 01 August 2005

The gas-phase decomposition of CF(3)OH with water: a radical-catalyzed mechanism

scientific article published on 01 May 2009

The hypothiocyanite radical OSCN and its isomers.

scientific article published on 16 June 2017

The importance of weak absorption features in promoting tropospheric radical production

scientific article

The influence of iodine on the Antarctic stratospheric ozone hole

scientific article published on 15 February 2022

The kinetics study of the S + S2→ S3reaction by the chaperone mechanism

article published in 2011

The matrix-isolated molecular complexes CO/XF (X=Cl,Br,I) and the molecular structure of FC(O)Br

scientific article

The origin of sticking between a hydroperoxy radical and a water surface

scientific article published on 01 March 2004

The photochemistry of acetone in the presence of water ⬇️

scholarly article

The proton affinity of HOBr

The role of triplet states in the long wavelength absorption region of bromine nitrate

scholarly article by Kirk A. Peterson et al published 15 October 2003 in Journal of Chemical Physics

The structure and heat of formation of the CH3OCH2O radical

scholarly article

The thermal and electrical properties of the promising semiconductor MXene Hf2CO2.

scientific article

The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants

scientific article published on October 2011

The trifluoromethoxy carbonyl peroxy radical CF3OC(O)OO.

scientific article

The trifluoromethoxy sulfuryl radical, CF(3)OSO(2)(.-)

scientific article published on 01 June 2004

The trifluoromethoxycarbonyl radical CF(3)OCO.

scientific article published in March 2002

Theoretical Investigation of the Photoexcited NO2 +H2 O reaction at the Air-Water Interface and Its Atmospheric Implications

scientific article published on 24 September 2019

Theoretical investigation of product channels in the CH3O2 + Br reaction

scientific article published on 01 March 2006

Theoretical studies of atmospheric reaction mechanisms in the troposphere

scientific article published on June 2012

Theoretical study of chlorine nitrates: implications for stratospheric chlorine chemistry

scientific article

Theoretical study of the spectroscopically relevant parameters for the detection of HNP(q) and HPN(q) (q = 0, +1, -1) in the gas phase.

scientific article published in June 2012

Thermal decomposition of peroxy acetyl nitrate CH3C(O)OONO2.

scientific article

Thermochemical properties of HxNO molecules and ions from ab initio electronic structure theory

scientific article published on 01 January 2006

Thermodynamic properties of the XO(2), X(2)O, XYO, X(2)O(2), and XYO(2) (X, Y = Cl, Br, and I) isomers

scientific article published on 01 April 2010

Thermodynamic properties of the isomers of [HNOS], [HNO2 S], and [HNOS2 ] and the role of the central sulfur

scientific article published on 14 July 2014

Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides.

scientific article published on 7 April 2016

Thioaldehydes from Aldehyde-Hydrogen Sulfide Interaction Under Organocatalysis

scientific article published on 14 December 2016

TiO2/β-C3N4 for sunlight-driven overall water splitting

scientific article published in 2022

Toward the astronomical detection of the proton-bound complex NN-HCO+: implications for the spectra of protoplanetary disks ⬇️

scientific article published in the Astrophysical Journal

Toward the detection of the triatomic negative ion SPN-: Spectroscopy and potential energy surfaces

scientific article published on 01 April 2018

Toward the laboratory identification of [O,N,S,S] isomers: Implications for biological NO chemistry

scientific article published in June 2016

Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers.

scientific article

Tribute to Veronica Vaida

scientific article published in February 2018

Triplet state promoted reaction of SO2 with H2O by competition between proton coupled electron transfer (pcet) and hydrogen atom transfer (hat) processes

scientific article published on 01 May 2019

Tuning the Stereoselectivity and Solvation Selectivity at Interfacial and Bulk Environments by Changing Solvent Polarity: Isomerization of Glyoxal in Different Solvent Environments.

scientific article published on 5 April 2018

Turning a Superhydrophilic Surface Weakly Hydrophilic: Topological Wetting States

scientific article published on 15 October 2020

Two-dimensional dry ices with rich polymorphic and polyamorphic phase behavior

article published in the Proceedings of the National Academy of Sciences of the United States of America

Two-dimensional semiconducting Lu2CT2 (T = F, OH) MXene with low work function and high carrier mobility

scientific article published on 29 January 2020

Two-step reaction mechanism reveals new antioxidant capability of cysteine disulfides against hydroxyl radical attack

scientific article published on 17 July 2020

Unexpected quenching effect on new particle formation from the atmospheric reaction of methanol with SO3

scientific article published on 25 November 2019

Unimolecular dissociation and thermochemistry of CH3OOH.

scientific article published in June 2005

Universal Principle for Large-Scale Production of a High-Quality Two-Dimensional Monolayer via Positive Charge-Driven Exfoliation

scientific article published in 2022

Unraveling Molecular Mechanism on Dilute Surfactant Solution Controlled Ice Recrystallization

scientific article published on 13 February 2020

Unraveling a New Chemical Mechanism of Missing Sulfate Formation in Aerosol Haze: Gaseous NO2 with Aqueous HSO3-/SO32

scientific article published on 25 November 2019

Unraveling nucleation pathway in methane clathrate formation

scientific article published on 21 September 2020

Unraveling the mechanism of selective ion transport in hydrophobic subnanometer channels

scientific article

Vibrational analysis of chloroethane-2-d1

scholarly article

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion

scientific article published in December 2011

Water Effect on the OH + HCl Reaction ⬇️

scientific article published on 07 May 2012

Water desalination through rim functionalized carbon nanotubes

scholarly article

Paulina is supported by:

About Paulina

Help