List of works - Bastiaan J. Braams

"Roaming" dynamics in CH3CHO photodissociation revealed on a global potential energy surface

scientific article published on 3 July 2008

A combined experimental and computational study on the ionization energies of the cyclic and linear C3H isomers

scientific article

Ab Initio Diffusion Monte Carlo Calculations of the Quantum Behavior of CH5+in Full Dimensionality

scientific article published in June 2004

Ab initio based potential energy surfaces and Franck-Condon analysis of ionization thresholds of cyclic-C3H and linear-C3H.

scientific article published on 25 January 2007

Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals.

scientific article published in July 2009

Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.

scientific article published in June 2005

Ab initio potential energy and dipole moment surfaces for H5O2 +.

scientific article published in January 2005

Ab initio potential energy and dipole moment surfaces of (H2O)2.

scientific article published in January 2006

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

scientific article (publication date: 14 April 2009)

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

scientific article published in February 2009

Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex

scientific article published on 24 July 2008

An ab initio based global potential energy surface describing CH5+ --> CH3+ + H2.

scientific article published in February 2006

An ab initio potential surface describing abstraction and exchange for H+CH4.

scientific article published in January 2006

Analytical potential energy surface for O+C2H2 system

scientific article published in November 2013

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

scientific article

Differential form of the collision integral for a relativistic plasma

scientific article published on 01 October 1987

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

scientific article published in March 2011

Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl

scientific article published in May 2009

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

scientific article published in June 2008

Full-dimensional, ab initio potential energy and dipole moment surfaces for water

scientific article published in August 2009

Global potential energy surfaces for O((3)P) + H2O((1)A1) collisions

scientific article published on 01 October 2010

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

scientific article published in February 2008

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.

scientific article published in January 2008

On the short-time limit of ring polymer molecular dynamics

scientific article

Photochemical reactions of the low-lying excited states of formaldehyde: T1/S0 intersystem crossings, characteristics of the S1 and T1 potential energy surfaces, and a global T1 potential energy surface

scientific article published in March 2009

Potential energy surface and MULTIMODE vibrational analysis of C2H3+

scientific article published on 01 December 2006

Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').

scientific article published on 8 April 2008

Probing the structure of CH5+ by dissociative charge exchange.

scientific article published on 28 February 2008

QDB: a new database of plasma chemistries and reactions ⬇️

Quantum Calculations of Vibrational Energies of H3O2-on an ab Initio Potential

scientific article published in April 2004

Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach

scientific article published in September 2004

Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics.

scientific article published in November 2007

Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics

scientific article published on 03 August 2007

Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface

scientific article published on 21 April 2009

Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surface

scientific article published in September 2007

Quasiclassical trajectory calculations of the reaction C+C2H2-->l-C3H, c-C3H+H, C3+H2 using full-dimensional triplet and singlet potential energy surfaces.

scientific article published in August 2006

Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction

scientific article published on 13 March 2007

Ro-vibrational spectra of C2H2based on variational nuclear motion calculations

article

Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation.

scholarly article

Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N-representability conditions

scientific article published on 01 December 2006

Sum rule constraints on Kubo-transformed correlation functions

The dynamics of allyl radical dissociation

scientific article published on 12 January 2011

The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions.

scientific article published in February 2004

The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces

scientific article published in May 2008

Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver

scientific article published on 01 April 2008

Vibrational ground state properties of H(5)(+) and its isotopomers from diffusion Monte Carlo calculations

scientific article published on 01 March 2008

List of works by Bastiaan J. Braams

"Roaming" dynamics in CH3CHO photodissociation revealed on a global potential energy surface

A combined experimental and computational study on the ionization energies of the cyclic and linear C3H isomers

Ab Initio Diffusion Monte Carlo Calculations of the Quantum Behavior of CH5+in Full Dimensionality

Ab initio based potential energy surfaces and Franck-Condon analysis of ionization thresholds of cyclic-C3H and linear-C3H.

Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals.

Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.

Ab initio potential energy and dipole moment surfaces for H5O2 +.

Ab initio potential energy and dipole moment surfaces of (H2O)2.

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

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

Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex

An ab initio based global potential energy surface describing CH5+ --> CH3+ + H2.

An ab initio potential surface describing abstraction and exchange for H+CH4.

Analytical potential energy surface for O+C2H2 system

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

Differential form of the collision integral for a relativistic plasma

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

Full-dimensional, ab initio potential energy and dipole moment surfaces for water

Global potential energy surfaces for O((3)P) + H2O((1)A1) collisions

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.

On the short-time limit of ring polymer molecular dynamics

Photochemical reactions of the low-lying excited states of formaldehyde: T1/S0 intersystem crossings, characteristics of the S1 and T1 potential energy surfaces, and a global T1 potential energy surface

Potential energy surface and MULTIMODE vibrational analysis of C2H3+

Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').

Probing the structure of CH5+ by dissociative charge exchange.

QDB: a new database of plasma chemistries and reactions ⬇️

Quantum Calculations of Vibrational Energies of H3O2-on an ab Initio Potential

Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach

Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics.

Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics

Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface

Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surface

Quasiclassical trajectory calculations of the reaction C+C2H2-->l-C3H, c-C3H+H, C3+H2 using full-dimensional triplet and singlet potential energy surfaces.

Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction

Ro-vibrational spectra of C2H2based on variational nuclear motion calculations

Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation.

Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N-representability conditions

Sum rule constraints on Kubo-transformed correlation functions

The dynamics of allyl radical dissociation

The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions.

The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces

Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver

Vibrational ground state properties of H(5)(+) and its isotopomers from diffusion Monte Carlo calculations