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Werner, Hans-Joachim
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1

The p-block challenge: assessing quantum chemistry methods ..:

Gasevic, Thomas ; Bursch, Markus ; Ma, Qianli...
Physical Chemistry Chemical Physics.  26 (2024)  18 - p. 13884-13908 , 2024
Link: https://doi.org/10.1039/..
 
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2

Accurate Calculation of Isomerization and Conformational En..:

Werner, Hans-Joachim ; Hansen, Andreas
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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3

A combined first- and second-order optimization method for ..:

Kreplin, David A. ; Werner, Hans-Joachim
The Journal of Chemical Physics.  156 (2022)  21 - p. , 2022
Link: https://doi.org/10.1063/..
 
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4

Thermochemical evaluation of adaptive and fixed density fun..:

Hesselmann, Andreas ; Werner, Hans-Joachim ; Knowles, Peter J.
The Journal of Chemical Physics.  157 (2022)  23 - p. , 2022
Link: https://doi.org/10.1063/..
 
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5

Scalable Electron Correlation Methods. 8. Explicitly Correl..:

Ma, Qianli ; Werner, Hans-Joachim
Journal of Chemical Theory and Computation.  17 (2021)  2 - p. 902-926 , 2021
Link: https://doi.org/10.1021/..
 
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6

Scalable Electron Correlation Methods. 7. Local Open-Shell ..:

Ma, Qianli ; Werner, Hans-Joachim
Journal of Chemical Theory and Computation.  16 (2020)  5 - p. 3135-3151 , 2020
Link: https://doi.org/10.1021/..
 
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7

Breaking established paradigms: a tribute to Wilfried Meyer..:

Pulay, Peter ; Werner, Hans-Joachim
Molecular Physics.  118 (2020)  21-22 - p. e1730993 , 2020
Link: https://doi.org/10.1080/..
 
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8

MCSCF optimization revisited. II. Combined first- and secon..:

Kreplin, David A. ; Knowles, Peter J. ; Werner, Hans-Joachim
The Journal of Chemical Physics.  152 (2020)  7 - p. 074102 , 2020
Link: https://doi.org/10.1063/..
 
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9

The Molpro quantum chemistry package:

Werner, Hans-Joachim ; Knowles, Peter J. ; Manby, Frederick R....
The Journal of Chemical Physics.  152 (2020)  14 - p. , 2020
Link: https://doi.org/10.1063/..
 
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10

Accurate Intermolecular Interaction Energies Using Explicit..:

Ma, Qianli ; Werner, Hans-Joachim
Journal of Chemical Theory and Computation.  15 (2019)  2 - p. 1044-1052 , 2019
Link: https://doi.org/10.1021/..
 
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11

Second-order MCSCF optimization revisited. I. Improved algo..:

Kreplin, David A. ; Knowles, Peter J. ; Werner, Hans-Joachim
The Journal of Chemical Physics.  150 (2019)  19 - p. , 2019
Link: https://doi.org/10.1063/..
 
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12

Toward fast and accurate ab initio calculation of magnetic ..:

Hallmen, Philipp P. ; Werner, Hans-Joachim ; Kats, Daniel...
Physical Chemistry Chemical Physics.  21 (2019)  19 - p. 9769-9778 , 2019
Link: https://doi.org/10.1039/..
 
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13

Multi-state local complete active space second-order pertur..:

Kats, Daniel ; Werner, Hans-Joachim
The Journal of Chemical Physics.  150 (2019)  21 - p. , 2019
Link: https://doi.org/10.1063/..
 
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14

Perturbation Expansion of Internally Contracted Coupled-Clu..:

Aoto, Yuri Alexandre ; Bargholz, Arne ; Kats, Daniel..
Journal of Chemical Theory and Computation.  15 (2019)  4 - p. 2291-2305 , 2019
Link: https://doi.org/10.1021/..
 
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15

Embedded Multireference Coupled Cluster Theory:

Coughtrie, David J. ; Giereth, Robin ; Kats, Daniel..
Journal of Chemical Theory and Computation.  14 (2018)  2 - p. 693-709 , 2018
Link: https://doi.org/10.1021/..
 
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