ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

American Chemical Society

The Synergy of Theory and Experiment: A Symposium in Honor of Prof. John F. Stanton

Origin invariant full optical rotation tensor in the length dipole gauge without London atomic orbitals

Unraveling the mechanism of the electronic quenching of NO (A2Σ+) with CO and H2O

Infrared spectroscopy of neutral water cluster and hydrogen bonding analysis: Smallest ice cube

Creating BH5 in a solid parahydrogen matrix: Challenging infrared spectroscopy and reaction dynamics

Accuracy of VPT2/CCSD(T) IR spectral estimation for broadened signals at STP conditions

Quantitative protocol for aqueous-phase ionization energies affords insight into anion–water hydrogen bonding at the air–water interface

Density dependence of pressurized and supercritical carbon dioxide electronic absorption spectra

Exploring origins of anharmonicity using vibrational perturbation theory (VPT)

High-resolution photoelectron spectroscopic study on dipole-bound states in cryogenically-cooled molecular anions

True orbitals for any occasion

Complex symmetry progression and development of polar metallicity in NiPS3 under pressure

High resolution photoelectron spectroscopy of vibrationally excited anions

Ring opening and tunneling inversion in the cyclopropyl radical and cation

First-principles interpretation of electron transport though single-molecule junctions using molecular dynamics of electron attached states

Vibrationally-induced ground-state charge transfer in a donor-bridge-acceptor in solution: A multi-reference quantum chemical population dynamics study

Molecular auger decay rates from complex-variable coupled-cluster theory

High accuracy computational chemistry for large molecular systems

Databased accelerated on-the-fly hybrid quantum/classical dynamics

Combining spectroscopic and computational characterizations of vibronically coupled molecular states

Quartic force fields for the detection of molecules in space

Selective methane to methanol catalytic partial oxidation achieved by anionic oxides and dicationic methyl molecular complexes of transition metals

Recent scientific adventures combining experimental and computational spectroscopy

High accuracy reaction rate constants based on high-level coupled-cluster calculations

Iterative subspace algorithms for finite-temperature solution of Dyson equation

Challenge accepted: Rovibrational quartic force fields of metal dicarbides and tricarbides

Harmony between measurement and prediction: The Stanton effect

Modelling measurable properties of novel semiconductor surfaces with a combined reduced-density matrix and density functional treatment

From tensor factorization to spectroscopic characterization

Vibronic perturbation theory for Jahn-Teller and pseudo-Jahn-Teller molecules

Implementation of parallel coupled cluster gradient

Mixing spectroscopies within quantum chemistry

Using High-Resolution Photoelectron Imaging to Probe the Spectroscopy of Cold Azolide Molecules

Dynamical interference in the vibronic bond breaking reaction of the formyl (HCO) radical

Diabatic valence-hole states in the C2 molecule: "Putting Humpty Dumpty together again"

Probing mechanistic organic chemistry through the combination of experiment and theory

Relativistic coupled-cluster techniques with application to heavy-element spectroscopy

First-principles simulations of transient absorption spectrum to probe the ultrafast proton transfer dynamics

Synergy of theory and experiment in astrochemistry

Long lifetime resonances in the tetracene radical anion

Prediction and assignment of spectra from strongly magnetized White dwarf stars: Synergy between astrophysics and quantum chemistry

Characterizing hydrogen bonding to phylloquinone with ultrafast 2DIR spectroscopy

Recent advances in the use of Cholesky decomposition within electron-correlated calculations of energy and properties

Assessing anharmonic effects in small hydrogen bonded systems

Regularized second order perturbation theory can fix some of the worst failures of MP2

Anion photoelectron spectroscopy of deprotonated ortho-, meta-, and para- benzonitrile

Kinetics of hydrogen radical reactions in extraterrestrial environments

Molecular mechanism of vision from a quantum perspective: Theory meets experiment

ALTRUISM: Walking up and down

Conical intersection influences the ground state rearrangement of fulvene to benzene

Criegee reactions examined with incremental Full Configuration Interaction

Combining theory and experiment to observe excited state dynamics in organic chromophores

Electronic resonances with bound-state methods and software

Professor John F. Stanton:  An outstanding career in science

Reduced complexity coupled-cluster method by canonical polyadic factorization

Benchmarking excited-state quantum chemical methods: Oscillator strengths and potential energy surfaces

Dissociative electron attachment of CS2: Role of vibrational and electronic excitation on dynamics

Ab Initio f-correlation consistent composite approach (f-ccCA): Lanthanide sulfides and selenides

Coupled Cluster Methods for Double Excitation Character Dominant Excited States

Optimal tunneling pathways for (two-)proton-coupled electron transfer reactions in biomimetics of photosystem II

Dark states in coupled-cluster (CC) theory and equation-of-motion CC

Superalkali−alkalide interactions and ion pairing in low-polarity solvents

Active thermochemical tables: At the junction of theory and experiment

Effect of restricted meso-8-rotation on the fluorescence properties of a series of BODIPYs

Spectral deconvolution of side chain effects in conformer population of protonated tripetides

Exploiting locality in anharmonic vibrational simulations

Orbital optimized density functional theory for core-level spectroscopy

Non-covalent interactions in multifunctional molecular complexes

Confinement effect on the H2O nuclear spin isomer interconversion mechanism and rate

Investigation of the effect of temperature on electron-hole recombination in quantum dots using the effective stochastic potential method

Spectroscopy of Yb-containing polyatomic molecules relevant to fundamental physics