Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Pujal L"'
Publikováno v:
Journal of Chemical Physics; 5/7/2024, Vol. 160 Issue 17, p1-17, 17p
Autor:
Heidar-Zadeh F; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada., Castillo-Orellana C; Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción 4070371, Chile., van Zyl M; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada., Pujal L; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada., Verstraelen T; Center for Molecular Modeling (CMM), Ghent University, Technologiepark 46, B-9052 Zwijnaarde, Belgium., Bultinck P; Ghent Quantum Chemistry Group, Department of Chemistry, Ghent University, Krijgslaan 281 S3, Ghent B-9000, Belgium., Vöhringer-Martinez E; Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción 4070371, Chile., Ayers PW; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S 4L8, Canada.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Nov 26; Vol. 20 (22), pp. 9939-9953. Date of Electronic Publication: 2024 Nov 08.
Autor:
Kim TD; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Pujal L; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada., Richer M; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada., van Zyl M; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada., Martínez-González M; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Tehrani A; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada., Chuiko V; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Sánchez-Díaz G; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Sanchez W; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Adams W; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Huang X; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Kelly BD; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Vöhringer-Martinez E; Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción, Chile., Verstraelen T; Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052 Zwijnaarde, Belgium., Heidar-Zadeh F; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada., Ayers PW; Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Jul 28; Vol. 161 (4).
Autor:
Tehrani A; Department of Chemistry, Queen's University, Kingston, Ontario K7L-3N6, Canada., Yang XD; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Martínez-González M; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Pujal L; Department of Chemistry, Queen's University, Kingston, Ontario K7L-3N6, Canada., Hernández-Esparza R; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada.; Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois 60439, USA., Chan M; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Vöhringer-Martinez E; Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad de Concepcíon, 4070371 Concepción, Chile., Verstraelen T; Center for Molecular Modeling (CMM), Ghent University, Technologiepark 46, B-9052 Zwijnaarde, Belgium., Ayers PW; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada., Heidar-Zadeh F; Department of Chemistry, Queen's University, Kingston, Ontario K7L-3N6, Canada.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 May 07; Vol. 160 (17).
Autor:
Carter-Fenk K; Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, United States.; Department of Chemistry, University of California, Berkeley, California 94720, United States., Liu M; Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, United States.; Department of Chemistry, University of California, Berkeley, California 94720, United States.; Department of Chemistry, Beijing Normal University, Beijing 100875, China., Pujal L; Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada., Loipersberger M; Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, United States.; Department of Chemistry, University of California, Berkeley, California 94720, United States., Tsanai M; Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, United States.; Department of Chemistry, University of California, Berkeley, California 94720, United States., Vernon RM; Molecular Medicine Program, Hospital for Sick Children, Toronto, Ontario M5G 0A4, Canada.; Department of Biochemistry, University of Toronto, Toronto, Ontario M5S 1A8, Canada., Forman-Kay JD; Molecular Medicine Program, Hospital for Sick Children, Toronto, Ontario M5G 0A4, Canada.; Department of Biochemistry, University of Toronto, Toronto, Ontario M5S 1A8, Canada., Head-Gordon M; Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, United States.; Department of Chemistry, University of California, Berkeley, California 94720, United States., Heidar-Zadeh F; Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada.; Center for Molecular Modeling (CMM), Ghent University, 9052 Zwijnaarde, Belgium., Head-Gordon T; Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, United States.; Department of Chemistry, University of California, Berkeley, California 94720, United States.; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States.; Department of Bioengineering, University of California, Berkeley, California 94720, United States.
Publikováno v:
Journal of the American Chemical Society [J Am Chem Soc] 2023 Nov 02. Date of Electronic Publication: 2023 Nov 02.
Autor:
Pujal L; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7N 3N6, Canada., van Zyl M; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7N 3N6, Canada., Vöhringer-Martinez E; Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción, Chile., Verstraelen T; Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052 Zwijnaarde, Belgium., Bultinck P; Ghent Quantum Chemistry Group, Department of Chemistry, Ghent University, Krijgslaan 281 S3, B-9000 Ghent, Belgium., Ayers PW; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4L8, Canada., Heidar-Zadeh F; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7N 3N6, Canada.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2022 May 21; Vol. 156 (19), pp. 194109.
Autor:
Bhatta, Pawan1 (AUTHOR) pawan.bhatta@rockets.utoledo.edu, Hu, Xiche1 (AUTHOR) xiche.hu@utoledo.edu
Publikováno v:
International Journal of Molecular Sciences. Nov2024, Vol. 25 Issue 22, p12449. 22p.
Autor:
Verstraelen T; Center for Molecular Modeling (CMM), Ghent University, Zwijnaarde, Belgium., Adams W; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada., Pujal L; Department of Chemistry, Queen's University, Kingston, Ontario, Canada., Tehrani A; Department of Chemistry, Queen's University, Kingston, Ontario, Canada., Kelly BD; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada., Macaya L; Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción, Chile., Meng F; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada., Richer M; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada., Hernández-Esparza R; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada., Yang XD; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada.; Laboratoire de Chimie Théorique, Sorbonne Université, Paris, France., Chan M; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada., Kim TD; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada., Cools-Ceuppens M; Center for Molecular Modeling (CMM), Ghent University, Zwijnaarde, Belgium., Chuiko V; Faculty of Physics, Taras Shevchenko National University of Kyiv, 01601, Kyiv, Ukraine., Vöhringer-Martinez E; Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción, Chile., Ayers PW; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada., Heidar-Zadeh F; Department of Chemistry, Queen's University, Kingston, Ontario, Canada.
Publikováno v:
Journal of computational chemistry [J Comput Chem] 2021 Mar 05; Vol. 42 (6), pp. 458-464. Date of Electronic Publication: 2020 Dec 27.
Autor:
Czernek, Jiří1 (AUTHOR) brus@imc.cas.cz, Brus, Jiří1 (AUTHOR)
Publikováno v:
International Journal of Molecular Sciences. Aug2024, Vol. 25 Issue 15, p8272. 15p.
Autor:
Eren, Elif1 (AUTHOR) elif.eren@nih.gov, Watts, Norman R.1 (AUTHOR), Montecinos, Felipe1 (AUTHOR), Wingfield, Paul T.1 (AUTHOR) elif.eren@nih.gov
Publikováno v:
Biomolecules (2218-273X). Jun2024, Vol. 14 Issue 6, p624. 23p.