Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr)

Perspective: Ring-polymer instanton theory

(2018) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Spectroscopy of the low-frequency vibrational modes of CH3+ isotopologues

(2018) Oskar Asvany et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Rigorous use of symmetry within the construction of multidimensional potential energy surfaces

(2018) Benjamin Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Double Resonance Rotational Spectroscopy of Weakly Bound Ionic Complexes: The Case of Floppy CH3+−He

(2018) Matthias Töpfer et al.   PHYSICAL REVIEW LETTERS

Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes

(2017) P. P. Hallmen et al.   JOURNAL OF CHEMICAL PHYSICS

Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer

(2017) Jeremy O. Richardson   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory

(2017) Jan Meisner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Umbrella motion of the methyl cation, radical, and anion molecules

(2016) Mirco Ragni et al.   EUROPEAN PHYSICAL JOURNAL D

Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions

(2016) Benjamin Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

(2016) Adrian N. Beyer et al.   Journal of Physical Chemistry Letters

Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide(iii) complexes

(2016) Willem Van den Heuvel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates

(2013) Michael Neff et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

ChemShell-a modular software package for QM/MM simulations

(2013) Sebastian Metz et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

(2011) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Instanton calculations of tunneling splittings for water dimer and trimer

(2011) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly

(2011) Matthias Hanauer et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-polymer instanton method for calculating tunneling splittings

(2011) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Locating Instantons in Many Degrees of Freedom

(2011) Judith B. Rommel et al.   Journal of Chemical Theory and Computation

Accurate Vibrational Frequencies of Borane and Its Isotopologues

(2010) Patrick Meier et al.   Journal of Chemical Theory and Computation

Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH3, CH2D, CHD2and CD3: Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations†

(2010) Bárbara K. Cunha de Miranda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Toward large scale vibrational configuration interaction calculations” [J. Chem. Phys. 131, 124129 (2009)]

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions

(2009) Matthias Hanauer et al.   JOURNAL OF CHEMICAL PHYSICS

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO–, CH3 +, and CH3

(2009) Murat Keçeli et al.   MOLECULAR PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Tunneling splitting and decay of metastable states in polyatomic molecules: invariant instanton theory

(2008) Gennady Mil’nikov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS