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- 2023
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Mark
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
- 2016
-
Mark
Multiconfigurational Quantum Chemistry
2016)(
- Book/Report › Book
- 2008
-
Mark
PHYS 611-Macroconfiguration based approach for heavy element compounds: Implementation of relativistic generalized van Vleck perturbation theory (GVVPT3)
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.611-611(
- Contribution to journal › Published meeting abstract
-
Mark
PHYS 142-Cholesky decomposition in computational chemistry
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.142-142(
- Contribution to journal › Published meeting abstract
-
Mark
Ab initio investigation on the chemical origin of the firefly bioluminescence
(
- Contribution to journal › Article
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Mark
The Douglas-Kroll-Hess electron density at an atomic nucleus
(
- Contribution to journal › Article
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Mark
Nuclear quadrupole moment of Sn-119
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(7). p.1666-1672(
- Contribution to journal › Article
- 2007
-
Mark
Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(32). p.8013-8019(
- Contribution to journal › Article
-
Mark
Analytic high-order Douglas-Kroll-Hess electric field gradients
(
- Contribution to journal › Article
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Mark
Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline
(
- Contribution to journal › Article
- 2006
-
Mark
Spin-orbit ab initio investigation of the photolysis of bromoiodomethane
(
- Contribution to journal › Article
-
Mark
The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
(
- Contribution to journal › Article
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Mark
Cholesky Decomposition of the two-electron integrals: A reliable tool for linear scaling methods?
2006) International Conference on Computational Methods in Science and Engineering 7A-B. p.1299-1299(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
- 2005
-
Mark
Computation of conical intersections by using perturbation techniques
(
- Contribution to journal › Article
-
Mark
New general tools for constrained geometry optimizations
(
- Contribution to journal › Article
- 2004
-
Mark
Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing
(
- Contribution to journal › Article
-
Mark
2MOLCAS as a development platform for quantum chemistry software
(
- Contribution to journal › Article
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Mark
Main group atoms and dimers studied with a new relativistic ANO basis set
2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(15). p.2851-2858(
- Contribution to journal › Article
-
Mark
Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
(
- Contribution to journal › Article
-
Mark
Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations
(
- Contribution to journal › Article
-
Mark
Local properties of quantum chemical systems: The LoProp approach
(
- Contribution to journal › Article
- 2003
-
Mark
Relativistic and correlated calculations on the ground and excited states of ThO.
(
- Contribution to journal › Article
-
Mark
Photodissociation of Bromobenzene in Solution.
(
- Contribution to journal › Article