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- Currently displaying 81 - 93 of 93 publications
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics
(2014)
113
184
(doi: 10.1080/00268976.2014.952696)
Choosing RASSCF orbital active spaces for multiple electronic states
Computational and Theoretical Chemistry
(2014)
1040
14
(doi: 10.1016/j.comptc.2014.03.030)
Novel H 2 activation by a tris[3,5-bis(trifluoromethyl)phenyl]borane frustrated Lewis pair
Dalton Trans
(2012)
41
9019
(doi: 10.1039/c2dt30384a)
Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
J Chem Phys
(2011)
135
084104
(doi: 10.1063/1.3624383)
LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst.
Physical Chemistry Chemical Physics
(2009)
11
11297
(doi: 10.1039/b915364k)
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
J Chem Phys
(2009)
131
124113
(doi: 10.1063/1.3236841)
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
J Chem Phys
(2009)
131
054106
(doi: 10.1063/1.3193710)
Locating multiple self-consistent field solutions: an approach inspired by metadynamics.
Physical review letters
(2008)
101
193001
Electron correlation from path resummations: the double-excitation star.
Physical Chemistry Chemical Physics
(2008)
10
652
(doi: 10.1039/b715773h)
Stochastic Perturbation Theory: A Low-Scaling Approach to Correlated Electronic Energies
Physical review letters
(2007)
99
143001
Path resummations and the fermion sign problem
Lecture Notes in Physics
(2006)
703
685
(doi: 10.1007/3-540-35273-2_19)
A combinatorial approach to the electron correlation problem - art. no. 204106
J Chem Phys
(2005)
123
204106
(doi: 10.1063/1.2114849)