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1

A paradox of grid-based representation techniques: accurate eigenvalues from inaccurate matrix elements

Viktor Szalay, Tamás Szidarovszky, Gábor Czakó, Attila G. Császár

Journal:

Journal of Mathematical Chemistry

Year:

2012

Language:

english

File:

PDF, 287 KB

english, 2012

2

Variational vibrational calculations using high-order anharmonic force fields

Czakó, Gábor, Furtenbacher, Tibor, Császár *, Attila G., Szalay, Viktor

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 228 KB

english, 2004

3

Translational energy dependence of the Cl + CH 4 ( v b = 0, 1) reactions: a joint crossed-beam and quasiclassical trajectory study

Zhang, Bailin, Liu, Kopin, Czakó, Gábor, Bowman, Joel M.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 1.18 MB

english, 2012

4

Bidirectional Relationship Between Reduced Blood pH and Acute Pancreatitis: A Translational Study of Their Noxious Combination

Rumbus, Zoltan, Toth, Emese, Poto, Laszlo, Vincze, Aron, Veres, Gabor, Czako, Laszlo, Olah, Emoke, Marta, Katalin, Miko, Alexandra, Rakonczay, Zoltan, Balla, Zsolt, Kaszaki, Jozsef, Foldesi, Imre, Mal

Journal:

Frontiers in Physiology

Year:

2018

Language:

english

File:

PDF, 5.31 MB

english, 2018

5

The methylene saga continues: Stretching fundamentals and zero-point energy of CH2

Tibor Furtenbacher, Gábor Czakó, Brian T. Sutcliffe, Attila G. Császár, Viktor Szalay

Journal:

Journal of Molecular Structure

Year:

2006

Language:

english

File:

PDF, 218 KB

english, 2006

6

Proton affinity and enthalpy of formation of formaldehyde

Gábor Czakó, Balázs Nagy, Gyula Tasi, Árpád Somogyi, Ján Šimunek, Jozef Noga, Bastiaan J. Braams, Joel M. Bowman, Attila G. Császár,

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 177 KB

english, 2009

7

Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface

Gábor Czakó, Alexey L. Kaledin, Joel M. Bowman

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 563 KB

english, 2010

8

Electronic structure of 4H-pyrido[1,2-a]pyrimidin-4-ones

Gábor Horváth, István Hermecz, Ágnes Horváth, Marianna Pongor-Csákvári, Levente Pusztay, Árpád István Kiss, László Czakó, Osman Hassan Abdirizak

Journal:

Journal of Heterocyclic Chemistry

Year:

1985

File:

PDF, 469 KB

1985

9

Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F – –CH 4 and F – –CH 2 D 2

Fábri, Csaba, Császár, Attila G., Czakó, Gábor

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 334 KB

english, 2013

10

Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes

Tarczay, György, Miller, Terry A., Czakó, Gábor, Császár, Attila G.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 674 KB

english, 2005

11

Quantum Dynamics Study of the F + CH 4 → HF + CH 3 Reaction on an Ab Initio Potential Energy Surface

Wang, Dunyou, Czakó, Gábor

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 346 KB

english, 2013

12

Dynamics of the F− + CH3Cl → Cl− + CH3F SN2 reaction on a chemically accurate potential energy surface

Szabó, István, Császár, Attila G., Czakó, Gábor

Journal:

Chemical Science

Year:

2013

Language:

english

File:

PDF, 1.55 MB

english, 2013

13

Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in the Water Dimer

Ch’ng, Lee C., Samanta, Amit K., Czakó, Gábor, Bowman, Joel M., Reisler, Hanna

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 2.04 MB

english, 2012

14

Conformers of gaseous threonine

Szidarovszky, Tamás, Czakó, Gábor, Császár, Attila G.

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 445 KB

english, 2009

15

On the Choice of the Ab Initio Level of Theory for Potential Energy Surface Developments

Czakó, Gábor, Szabó, István, Telekes, Hajnalka

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 691 KB

english, 2014

16

Quasiclassical Trajectory Studies of the O( 3 P) + CX 4 ( v k = 0, 1) → OX( v ) + CX 3 ( n 1n 2n 3n 4 ) [X = H and D] Reactions on an Ab Initio Potential Energy Surface

Czakó, Gábor, Liu, Rui, Yang, Minghui, Bowman, Joel M., Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 878 KB

english, 2013

17

An ab initio spin–orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions

Czakó, Gábor, Bowman, Joel M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.19 MB

english, 2011

18

Surprising Quenching of the Spin–Orbit Interaction Significantly Diminishes H 2 O···X [X = F, Cl, Br, I] Dissociation Energies

Czakó, Gábor, Császár, Attila G., Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 565 KB

english, 2014

19

Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces

Czakó, Gábor, Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 7.52 MB

english, 2014

20

Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O( 3 P) + CH 4 → OH + CH 3 Reaction on an Ab Initio Potential Energy Surface

Liu, Rui, Yang, Minghui, Czakó, Gábor, Bowman, Joel M., Li, Jun, Guo, Hua

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 856 KB

english, 2012

21

Prevalence of exocrine pancreatic insufficiency in type 2 diabetes mellitus with poor glycemic control

Terzin, Viktória, Várkonyi, Tamás, Szabolcs, Annamária, Lengyel, Csaba, Takács, Tamás, Zsóri, Gábor, Stájer, Anette, Palkó, András, Wittmann, Tibor, Pálinkás, Attila, Czakó, László

Journal:

Year:

2014

Language:

english

File:

PDF, 333 KB

english, 2014

22

Gaussian Binning of the Vibrational Distributions for the Cl + CH 4 ( v 4/2 = 0, 1) → H + CH 3 Cl( n 1n 2n 3n 4n 5n 6 ) Reactions

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 639 KB

english, 2012

23

Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in Small Water and HCl Clusters

Samanta, Amit K., Czakó, Gábor, Wang, Yimin, Mancini, John S., Bowman, Joel M., Reisler, Hanna

Journal:

Accounts of Chemical Research

Year:

2014

Language:

english

File:

PDF, 562 KB

english, 2014

24

Benefits of screening for pancreatic cancer in new-onset diabetes mellitus

Illés, Dóra, Terzin, Viktória, Zsóri, Gábor, Wittmann, Tibor, Czakó, László

Journal:

Year:

2014

Language:

english

File:

PDF, 51 KB

english, 2014

25

Temperature-Dependent, Effective Structures of the 14 NH 3 and 14 ND 3 Molecules

Szabó, István, Fábri, Csaba, Czakó, Gábor, Mátyus, Edit, Császár, Attila G.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 749 KB

english, 2012

26

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD 3 Reaction

Zhang, Zhaojun, Zhou, Yong, Zhang, Dong H., Czakó, Gábor, Bowman, Joel M.

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 489 KB

english, 2012

27

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H+3 up to dissociation

Szidarovszky, Tamás, Császár, Attila G., Czakó, Gábor

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.33 MB

english, 2010

28

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Bowman, Joel M., Czakó, Gábor, Fu, Bina

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.03 MB

english, 2011

29

Use of a nondirect-product basis for treating singularities in triatomic rotational–vibrational calculations

Czakó, Gábor, Furtenbacher, Tibor, Barletta, Paolo, Császár, Attila G., Szalay, Viktor, Sutcliffe, Brian T.

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 683 KB

english, 2007

30

Quasiclassical Trajectory Study of the Rotational Mode Specificity in the O( 3 P) + CHD 3 ( v 1 = 0, 1, JK ) → OH + CD 3 Reactions

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.90 MB

english, 2014

31

Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction

Liu, Rui, Wang, Fengyan, Jiang, Bin, Czakó, Gábor, Yang, Minghui, Liu, Kopin, Guo, Hua

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.48 MB

english, 2014

32

Communication: Direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O(3P) + CH4 reactions

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 819 KB

english, 2014

33

Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction

Szabó, István, Czakó, Gábor

Journal:

Nature Communications

Year:

2015

Language:

english

File:

PDF, 872 KB

english, 2015

34

Pathways for the OH + Cl 2 → HOCl + Cl and HOCl + Cl → HCl + ClO Reactions

Wang, Hongyan, Qiu, Yudong, Czakó, Gábor, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.28 MB

english, 2015

35

Double-Inversion Mechanisms of the X – + CH 3 Y [X,Y = F, Cl, Br, I] S N 2 Reactions

Szabó, István, Czakó, Gábor

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.60 MB

english, 2015

36

Pancreatic exocrine function in patients with type 2 diabetes mellitus

Illés, Dóra, Zsóri, Gábor, Terzin, Viktória, Holzinger, Gábor, Kosár, Klára, Czakó, László

Journal:

Year:

2015

Language:

english

File:

PDF, 46 KB

english, 2015

37

Communication: Probing the entrance channels of the X + CH4 → HX + CH3 (X = F, Cl, Br, I) reactions via photodetachment of X−–CH4

Cheng, Min, Feng, Yuan, Du, Yikui, Zhu, Qihe, Zheng, Weijun, Czakó, Gábor, Bowman, Joel M.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 660 KB

english, 2011

38

Rotational Mode Specificity in the F- + CH3Y [Y = F and Cl] SN2 Reactions

Szabo, Istvan, Czako, Gabor

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.27 MB

english, 2015

39

Influence of the leaving group on the dynamics of a gas-phase SN2 reaction

Stei, Martin, Carrascosa, Eduardo, Kainz, Martin A., Kelkar, Aditya H., Meyer, Jennifer, Szabó, István, Czakó, Gábor, Wester, Roland

Journal:

Nature Chemistry

Year:

2015

Language:

english

File:

PDF, 2.33 MB

english, 2015

40

New-onset type 2 diabetes mellitus – A high-risk group suitable for the screening of pancreatic cancer?

Illés, Dóra, Terzin, Viktória, Holzinger, Gábor, Kosár, Klára, Róka, Richárd, Zsóri, Gábor, Ábrahám, György, Czakó, László

Journal:

Year:

2015

Language:

english

File:

PDF, 1007 KB

english, 2015

41

Liver enzymes are not reliable parameters to reveal liver fibrosis in chronic pancreatitis

Zsóri, Gábor, Czepán, Mátyás, Illés, Dóra, Udongwo, Mbuotidem, Pálvölgyi, Attila, Nagy, István, Czakó, László

Journal:

Year:

2015

Language:

english

File:

PDF, 49 KB

english, 2015

42

Mode-Specific S N 2 Reaction Dynamics

Wang, Yan, Song, Hongwei, Szabó, István, Czakó, Gábor, Guo, Hua, Yang, Minghui

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 1000 KB

english, 2016

43

The effect of metformin on liver and pancreas steatosis in diabetes mellitus

Zsóri, Gábor, Tajti, Máté, Illés, Dóra, Ivány, Emese, Czakó, László

Journal:

Year:

2016

Language:

english

File:

PDF, 46 KB

english, 2016

44

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F − + CH 3 F S N 2 and proton-abstraction reactions

Szabó, István, Telekes, Hajnalka, Czakó, Gábor

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.12 MB

english, 2015

45

High-level ab initio potential energy surface and dynamics of the F − + CH 3 I S N 2 and proton-transfer reactions

Olasz, Balázs, Szabó, István, Czakó, Gábor

Journal:

Chemical Science

Year:

2017

Language:

english

File:

PDF, 1.04 MB

english, 2017

46

Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the F – + CH 3 CH 2 Cl Reaction

Tajti, Viktor, Czakó, Gábor

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 3.36 MB

english, 2017

47

Mode-specific multi-channel dynamics of the F − + CHD 2 Cl reaction on a global ab initio potential energy surface

Szabó, István, Czakó, Gábor

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 4.53 MB

english, 2016

48

Deciphering Front-Side Complex Formation in S N 2 Reactions via Dynamics Mapping

Szabo, Istvan, Olasz, Balazs, Czako, Gabor

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 1.06 MB

english, 2017

49

Benchmark Ab Initio Characterization of the Complex Potential Energy Surface of the Cl - + CH 3 I Reaction

Szabo, Istvan, Czako, Gabor

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 968 KB

english, 2017

50

The effect of metformin treatment on nonalcoholic fatty pancreas and liver disease in new-onset diabetes mellitus

Zsóri, Gábor, Kosár, Klára, Holzinger, Gábor, Illés, Dóra, Ivány, Emese, Tajti, Máté, Nagy, András, Palkó, András, Czakó, László

Journal:

Year:

2017

Language:

english

File:

PDF, 320 KB

english, 2017

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