Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation

A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra

(2015) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Computing the Anharmonic Vibrational Spectrum of UF6 in 15 Dimensions with an Optimized Basis Set and Rectangular Collocation

(2015) Sergei Manzhos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

(2014) Sergei Manzhos et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: Favorable dimensionality scaling of rectangular collocation with adaptable basis functions up to 7 dimensions

(2013) Sergei Manzhos et al.   JOURNAL OF CHEMICAL PHYSICS

Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame

(2013) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the Schroedinger equation using Smolyak interpolants

(2013) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

(2013) Roberto Marquardt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells

(2013) Matthew Chan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach

(2012) Mamadou Ndong et al.   JOURNAL OF CHEMICAL PHYSICS

Parameterized Bases for Calculating Vibrational Spectra Directly from ab Initio Data Using Rectangular Collocation

(2012) Matthew Chan et al.   Journal of Chemical Theory and Computation

On the advantages of a rectangular matrix collocation equation for computing vibrational spectra from small basis sets

(2011) Sergei Manzhos et al.   CHEMICAL PHYSICS LETTERS

Rotating full- and reduced-dimensional quantum chemical models of molecules

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction

(2011) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111)

(2011) Sergei Manzhos et al.   SURFACE SCIENCE

Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration

(2010) G. P. Krishnamohan et al.   JOURNAL OF CHEMICAL PHYSICS

Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer

(2010) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction

(2010) W. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Using a neural network based method to solve the vibrational Schrödinger equation for H2O

(2009) Sergei Manzhos et al.   CHEMICAL PHYSICS LETTERS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Nonproduct quadrature grids for solving the vibrational Schrödinger equation

(2009) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Wavenumber Accurate Spectroscopy:1CH2and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces†

(2009) Richard Dawes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

(2008) Sergei Manzhos et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS