Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

An algorithm to find (and plug) “holes” in multi-dimensional surfaces

(2020) Ankit Pandey et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules

(2020) Riccardo Conte et al.   Journal of Chemical Theory and Computation

Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields

(2020) Fabio Gabas et al.   Journal of Chemical Theory and Computation

Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics

(2020) Paul Houston et al.   JOURNAL OF CHEMICAL PHYSICS

Conformers of dehydrogenated glycine isomers

(2020) Erik M. Orján et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Plumbing Potentials for Molecules with Up To Tens of Atoms: How to Find Saddle Points and Fix Leaky Holes

(2020) Ankit Pandey et al.   Journal of Physical Chemistry Letters

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

(2020) Martin Stöhr et al.   Journal of Physical Chemistry Letters

Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine

(2020) Chiara Aieta et al.   Nature Communications

Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 Configurations.

(2019) Apurba Nandi et al.   Journal of Chemical Theory and Computation

A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

(2019) Chen Qu et al.   JOURNAL OF CHEMICAL PHYSICS

An effective semiclassical approach to IR spectroscopy

(2019) Marco Micciarelli et al.   JOURNAL OF CHEMICAL PHYSICS

Artificial neural network correction for density-functional tight-binding molecular dynamics simulations

(2019) Junmian Zhu et al.   MRS Communications

Improved semiclassical dynamics through adiabatic switching trajectory sampling

(2019) Riccardo Conte et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics

(2018) Marco Micciarelli et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

(2017) Fabio Gabas et al.   Journal of Chemical Theory and Computation

Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems

(2017) Michele Ceotto et al.   PHYSICAL REVIEW LETTERS

Infrared laser induced conformational and structural changes of glycine and glycine·water complex in low-temperature matrices

(2016) Stéphane Coussan et al.   CHEMICAL PHYSICS LETTERS

Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4

(2016) Chen Qu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water

(2015) Riccardo Conte et al.   Journal of Chemical Theory and Computation

Trajectory and Model Studies of Collisions of Highly Excited Methane with Water Using an ab Initio Potential

(2015) Riccardo Conte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4–H2O

(2015) Chen Qu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO

(2014) Riccardo Conte et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

(2014) Marius Wehrle et al.   JOURNAL OF CHEMICAL PHYSICS

Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment

(2013) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Classical Trajectory Study of Energy Transfer in Collisions of Highly Excited Allyl Radical with Argon

(2013) Riccardo Conte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasiclassical trajectory study of fast H-atom collisions with acetylene

(2012) Yong-Chang Han et al.   JOURNAL OF CHEMICAL PHYSICS

Near-infrared laser induced conformational change and UV laser photolysis of glycine in low-temperature matrices: Observation of a short-lived conformer

(2012) Gábor Bazsó et al.   JOURNAL OF MOLECULAR STRUCTURE

Tunneling Lifetime of the ttc/VIp Conformer of Glycine in Low-Temperature Matrices

(2012) Gábor Bazsó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

About the detectability of glycine in the interstellar medium

(2011) M. Lattelais et al.   ASTRONOMY & ASTROPHYSICS

Experimental thermodynamics of free glycine conformations: the first Raman experiment after twenty years of calculations

(2011) Roman M. Balabin   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum

(2010) Roman M. Balabin   Journal of Physical Chemistry Letters

Evidence for Vinylidene Production in the Photodissociation of the Allyl Radical

(2010) Chao Chen et al.   Journal of Physical Chemistry Letters

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

(2009) Michele Ceotto et al.   JOURNAL OF CHEMICAL PHYSICS