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1

System-specific discrete variable representations for path integral calculations with quasi-adiabatic propagators

Maria Topaler, Nancy Makri

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 786 KB

english, 1993

2

Quasi-adiabatic propagator path integral methods. Exact quantum rate constants for condensed phase reactions

Maria Topaler, Nancy Makri

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 632 KB

english, 1993

3

On the transition from electronically nonadiabatic to solvent-controlled electron transfer

Dmitrii E. Makarov, Maria Topaler

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 505 KB

english, 1995

4

Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis

Yehuda Zeiri, Gil Katz, Ronnie Kosloff, Maria S. Topaler, Donald G. Truhlar, John C. Polanyi

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 116 KB

english, 1999

5

Exploring different strategies to express Dengue virus envelope protein in a plant system

Carolina Andrea Martínez, Emel Topal, Ana María Giulietti, Julián Rodríguez Talou, Hugh Mason

Journal:

Biotechnology Letters

Année:

2010

Langue:

english

Fichier:

PDF, 397 KB

english, 2010

6

The effect of formulary restriction in the use of antibiotics in an Italian hospital

Bassetti, Matteo, Di Biagio, Antonio, Rebesco, Barbara, Amalfitano, Maria, Topal, Jeffrey, Bassetti, Dante

Journal:

European Journal of Clinical Pharmacology

Année:

2001

Langue:

english

Fichier:

PDF, 94 KB

english, 2001

7

Quantum rates for a double well coupled to a dissipative bath: Accurate path integral results and comparison with approximate theories

Topaler, Maria, Makri, Nancy

Journal:

The Journal of Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 1.96 MB

english, 1994

8

Long-Time Quantum Simulation of the Primary Charge Separation in Bacterial Photosynthesis

Nancy Makri, Eunji Sim, Dmitrii E. Makarov and Maria Topaler

Journal:

Proceedings of the National Academy of Sciences

Année:

1996

Langue:

english

Fichier:

PDF, 1.11 MB

english, 1996

9

Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction

Topaler, Maria S., Allison, Thomas C., Schwenke, David W., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Année:

1998

Langue:

english

Fichier:

PDF, 103 KB

english, 1998

10

The photoabsorption spectrum of Na⋯FH van der Waals molecule: Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy

Topaler, Maria S., Truhlar, Donald G., Chang, Xiao Yan, Piecuch, Piotr, Polanyi, John C.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 499 KB

english, 1998

11

Quantum transition-state theory below the crossover temperature

Makarov, Dmitrii E., Topaler, Maria

Journal:

Physical Review E

Année:

1995

Fichier:

PDF, 1.93 MB

1995

12

Potential energy surfaces of NaFH

Topaler, Maria S., Truhlar, Donald G., Chang, Xiao Yan, Piecuch, Piotr, Polanyi, John C.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 822 KB

english, 1998

13

Erratum: “What is the best semiclassical method for photochemical dynamics of systems with conical intersections?” [J. Chem. Phys. 109, 3321 (1998); 110, 687 (E) (1999)]

Topaler, Maria S., Allison, Thomas C., Schwenke, David W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 244 KB

english, 2000

14

Multidimensional path integral calculations with quasiadiabatic propagators: Quantum dynamics of vibrational relaxation in linear hydrocarbon chains

Topaler, Maria, Makri, Nancy

Journal:

The Journal of Chemical Physics

Année:

1992

Langue:

english

Fichier:

PDF, 1.22 MB

english, 1992

15

Infrared absorption line strengths of the Na⋯FH van der Waals molecule

Topaler, Maria, Piecuch, Piotr, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 356 KB

english, 1999

16

Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics

Volobuev, Yuri L., Hack, Michael D., Topaler, Maria S., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 405 KB

english, 2000

17

Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer

Topaler, Maria S., Hack, Michael D., Allison, Thomas C., Liu, Yi-Ping, Mielke, Steven L., Schwenke, David W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 607 KB

english, 1997

18

Statistical model for nonadiabatic decay of an exciplex strongly coupled to a dissociative continuum

Topaler, Maria S., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 433 KB

english, 1997

19

What is the best semiclassical method for photochemical dynamics of systems with conical intersections?

Topaler, Maria S., Allison, Thomas C., Schwenke, David W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 690 KB

english, 1998

20

Non-Poisson statistics of reactive events and nonexponential kinetics

Makarov, Dmitrii E., Topaler, Maria

Journal:

Physical Review E

Année:

1995

Fichier:

PDF, 681 KB

1995

21

Erratum: Non-Poisson statistics of reactive events and nonexponential kinetics

Makarov, Dmitrii E., Topaler, Maria

Journal:

Physical Review E

Année:

1996

Langue:

english

Fichier:

PDF, 54 KB

english, 1996

22

Erratum: Quantum transition-state theory below the crossover temperature

Makarov, Dmitrii E., Topaler, Maria

Journal:

Physical Review E

Année:

1996

Langue:

english

Fichier:

PDF, 54 KB

english, 1996

23

Emergence of Resistance to Azithromycin‐Atovaquone in Immunocompromised Patients with Babesia microti Infection

Wormser, Gary P., Prasad, Aakanksha, Neuhaus, Ellen, Joshi, Samit, Nowakowski, John, Nelson, John, Mittleman, Abraham, Aguero‐Rosenfeld, Maria, Topal, Jeffrey, Krause, Peter J.

Journal:

Clinical Infectious Diseases

Année:

2010

Langue:

english

Fichier:

PDF, 322 KB

english, 2010

24

Path Integral Calculation of Quantum Nonadiabatic Rates in Model Condensed Phase Reactions

Topaler, Maria, Makri, Nancy

Journal:

Journal of Physical Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 356 KB

english, 1996

25

Progressive Differentiation and Instructive Capacities of Amniotic Fluid and Cerebrospinal Fluid Proteomes following Neural Tube Closure

Chau, Kevin F., Springel, Mark W., Broadbelt, Kevin G., Park, Hye-yeon, Topal, Salih, Lun, Melody P., Mullan, Hillary, Maynard, Thomas, Steen, Hanno, LaMantia, Anthony S., Lehtinen, Maria K.

Journal:

Developmental Cell

Année:

2015

Langue:

english

Fichier:

PDF, 3.99 MB

english, 2015

26

Water-Soluble Lacunary Polyoxometalates with Excellent Electron Mobilities and Hole Blocking Capabilities for High Efficiency Fluorescent and Phosphorescent Organic Light Emitting Diodes

Tountas, Marinos, Topal, Yasemin, Kus, Mahmut, Ersöz, Mustafa, Fakis, Mihalis, Argitis, Panagiotis, Vasilopoulou, Maria

Journal:

Advanced Functional Materials

Année:

2016

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2016

27

Prognostic relevance of molecular subtypes and master regulators in pancreatic ductal adenocarcinoma

Janky, Rekin’s, Binda, Maria Mercedes, Allemeersch, Joke, Van den broeck, Anke, Govaere, Olivier, Swinnen, Johannes V., Roskams, Tania, Aerts, Stein, Topal, Baki

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 3.07 MB

english, 2016

28

Erratum: “What is the best semiclassical method for photochemical dynamics of systems with conical intersections?” [J. Chem. Phys. 109 , 3321 (1998)]

Topaler, Maria S., Allison, Thomas C., Schwenke, David W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 267 KB

english, 1999

29

Dog-Owner Attachment Is Associated With Oxytocin Receptor Gene Polymorphisms in Both Parties. A Comparative Study on Austrian and Hungarian Border Collies

Kovács, Krisztina, Virányi, Zsófia, Kis, Anna, Turcsán, Borbála, Hudecz, Ágnes, Marmota, Maria T., Koller, Dóra, Rónai, Zsolt, Gácsi, Márta, Topál, József

Journal:

Frontiers in Psychology

Année:

2018

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2018

30

Utility of preoperative exercise therapy in reducing postoperative morbidity after surgery; a clinical overview of current evidence

Topal, Besir, Smelt, Hendrika J.M., Van Helden, Esmee V., Celik, Alper, Verseveld, Maria, Smeenk, Frank, Pouwels, Sjaak

Journal:

Expert Review of Cardiovascular Therapy

Année:

2019

Langue:

english

Fichier:

PDF, 1.92 MB

english, 2019