Contact

All Stories

  1. MARVEL Analysis of High‐Resolution Rovibrational Spectra of 16O13C18O

    Article • Journal of Computational Chemistry, December 2024, Wiley

    Dr Attila Geza Csaszar

  2. The W2024 database of the water isotopologue $${{\rm{H}}}_{2}^{\,16}{\rm{O}}$$

    Article • Scientific Data, September 2024, Springer Science + Business Media

    Dr Attila Geza Csaszar

  3. MARVEL analysis of high-resolution rovibrational spectra of the 18O12C18O, 17O12C18O, and 18O13C18O isotopologues of carbon dioxide

    Article • Journal of Molecular Spectroscopy, September 2024, Elsevier

    Dr Attila Geza Csaszar

  4. A Network Approach for the Accurate Characterization of Water Lines Observable in Astronomical Masers and Extragalactic Environments

    Article • ACS Earth and Space Chemistry, August 2024, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  5. MARVEL analysis of high‐resolution rovibrational spectra of 16O12C18O

    Article • Journal of Computational Chemistry, July 2024, Wiley

    Dr Attila Geza Csaszar

  6. Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description

    Article • The Journal of Chemical Physics, June 2024, American Institute of Physics

    Dr Attila Geza Csaszar

  7. All paths lead to hubs in the spectroscopic networks of water isotopologues H216O and H218O

    Article • Communications Chemistry, February 2024, Springer Science + Business Media

    Dr Attila Geza Csaszar

  8. Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

    Article • Journal of Chemical Theory and Computation, November 2023, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  9. Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation

    Article • The Journal of Physical Chemistry A, November 2023, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  10. Temperature‐Dependent Line‐Broadening Effects in CO2 Caused by Ar

    Article • ChemPhysChem, November 2023, Wiley

    Dr Attila Geza Csaszar

  11. Quantum nuclear delocalization and its rovibrational fingerprints

    Article • Angewandte Chemie, August 2023, Wiley

    Dr Attila Geza Csaszar

  12. Quantum nuclear delocalization and its rovibrational fingerprints

    Article • Angewandte Chemie, August 2023, Wiley

    Dr Attila Geza Csaszar

  13. On the 12C2H2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  14. Quantum-Chemical and Quantum-Graph Models of the Dynamical Structure of CH5+

    Article • Journal of Chemical Theory and Computation, December 2022, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  15. Parity-pair-mixing effects in nonlinear spectroscopy of HDO

    Article • Optics Express, December 2022, Optical Society of America (OSA)

    Dr Attila Geza Csaszar

  16. Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy

    Article • Chemical Physics Letters, October 2022, Elsevier

    Dr Attila Geza Csaszar

  17. Partition sums for non-local thermodynamic equilibrium conditions for nine molecules of importance in planetary atmospheres

    Article • Icarus, May 2022, Elsevier

    Dr Attila Geza Csaszar

  18. Reduced-dimensional vibrational models of the water dimer

    Article • The Journal of Chemical Physics, April 2022, American Institute of Physics

    Dr Attila Geza Csaszar

  19. Ultraprecise relative energies in the (2 0 0) vibrational band of H216O

    Article • Molecular Physics, March 2022, Taylor & Francis

    Dr Attila Geza Csaszar

  20. Normal-Mode Vibrational Analysis of Weakly Bound Oligomers at Constrained Stationary Points of Arbitrary Order

    Article • Journal of Chemical Theory and Computation, February 2022, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  21. A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the CH 3 X (X = F, Cl, Br, I) molecules

    Article • Journal of Computational Chemistry, January 2022, Wiley

    Dr Attila Geza Csaszar

  22. The HITRAN2020 molecular spectroscopic database

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, January 2022, Elsevier

    Dr Attila Geza Csaszar

  23. Structure, energetics, and spectroscopy of the chromophores of HHe+n, H2He+n, and He+n clusters and their deuterated isotopologues

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  24. Analysis of measured high-resolution doublet rovibronic spectra and related line lists of 12CH and 16OH

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  25. MARVEL analysis of the high-resolution rovibrational spectra of H16O35Cl

    Article • Journal of Molecular Spectroscopy, December 2021, Elsevier

    Dr Attila Geza Csaszar

  26. Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states

    Article • Journal of Cheminformatics, September 2021, Springer Science + Business Media

    Dr Attila Geza Csaszar

  27. autoECART: Automatic energy conservation analysis of rovibronic transitions

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, September 2021, Elsevier

    Dr Attila Geza Csaszar

  28. Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H218O at kHz Accuracy

    Article • Journal of Physical and Chemical Reference Data, June 2021, American Institute of Physics

    Dr Attila Geza Csaszar

  29. Understanding the structure of complicated multi-dimensional wave functions made easy

    Article • The Journal of Chemical Physics, April 2021, American Institute of Physics

    Jan Šmydke, Dr Attila Geza Csaszar

  30. On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, April 2021, Elsevier

    Dr Attila Geza Csaszar

  31. Vibrational spectroscopy of H2He+ and D2He+

    Article • Journal of Molecular Spectroscopy, March 2021, Elsevier

    Dr Attila Geza Csaszar

  32. Comment on “Wigner numbers” [J. Chem. Phys. 151, 244122 (2019)]

    Article • The Journal of Chemical Physics, February 2021, American Institute of Physics

    Dr Attila Geza Csaszar

  33. An improved rovibrational linelist of formaldehyde, H212C16O

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, February 2021, Elsevier

    Dr Attila Geza Csaszar

  34. Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane

    Article • Chemical Communications, January 2021, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  35. The rovibrational Aharonov–Bohm effect

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  36. The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H2

    Article • Journal of Physical and Chemical Reference Data, December 2020, American Institute of Physics

    Dr Attila Geza Csaszar

  37. From bridges to cycles in spectroscopic networks

    Article • Scientific Reports, November 2020, Springer Science + Business Media

    Dr Attila Geza Csaszar

  38. W2020: A Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of H216O

    Article • Journal of Physical and Chemical Reference Data, September 2020, American Institute of Physics

    Dr Attila Geza Csaszar

  39. An update to the MARVEL data set and ExoMol line list for 12C2

    Article • Monthly Notices of the Royal Astronomical Society, July 2020, Oxford University Press (OUP)

    Dr Attila Geza Csaszar

  40. Spectroscopic-network-assisted precision spectroscopy and its application to water

    Article • Nature Communications, April 2020, Springer Science + Business Media

    Dr Attila Geza Csaszar

  41. On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity

    Article • Scientific Reports, March 2020, Springer Science + Business Media

    Dr Attila Geza Csaszar

  42. Rotational–vibrational resonance states

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  43. Spectroscopic signatures of HHe2+ and HHe3+

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  44. Infrared Signatures of the HHen+ and DHen+ (n = 3–6) Complexes

    Article • The Journal of Physical Chemistry Letters, August 2019, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  45. Quasistructural molecules

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, July 2019, Wiley

    Dr Attila Geza Csaszar

  46. MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra and Definitive Ideal-Gas Thermochemistry of the 16O2 Molecule

    Article • Journal of Physical and Chemical Reference Data, June 2019, American Institute of Physics

    Attila Csaszar, Dr Attila Geza Csaszar

  47. Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H2 Dimer

    Article • Journal of Chemical Theory and Computation, May 2019, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  48. Special issue: atoms, molecules, and clusters in motion

    Article • Molecular Physics, May 2019, Taylor & Francis

    Dr Attila Geza Csaszar

  49. Fingerprints of microscopic superfluidity in HHen+ clusters

    Article • Molecular Physics, March 2019, Taylor & Francis

    Dr Attila Geza Csaszar

  50. From vibrational wavefunctions to vibrational quantum numbers

    Article • Molecular Physics, February 2019, Taylor & Francis

    Dr Attila Geza Csaszar, Jan Šmydke

  51. Controlling tunneling in ammonia isotopomers

    Article • The Journal of Chemical Physics, January 2019, American Institute of Physics

    Attila Csaszar, Dr Attila Geza Csaszar

  52. Accurate empirical rovibrational energies and transitions of H216O

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  53. Heterocumulenic carbene nitric oxide radical OCCNO˙

    Article • Chemical Communications, January 2019, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  54. Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  55. Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  56. Marvel Analysis of the Measured High-resolution Rovibronic Spectra of 90Zr16O

    Article • The Astrophysical Journal, October 2018, American Astronomical Society

    Dr Attila Geza Csaszar

  57. Conical Intersections Induced by Quantum Light: Field-Dressed Spectra from the Weak to the Ultrastrong Coupling Regimes

    Article • The Journal of Physical Chemistry Letters, October 2018, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  58. Direct Signatures of Light-Induced Conical Intersections on the Field-Dressed Spectrum of Na2

    Article • The Journal of Physical Chemistry Letters, May 2018, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  59. Critical evaluation of measured rotational–vibrational transitions of four sulphur isotopologues of S16O2

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, March 2018, Elsevier

    Dr Attila Geza Csaszar

  60. Rovibrational Resonances in H2He+

    Article • Journal of Chemical Theory and Computation, February 2018, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  61. The 1943 K emission spectrum of H216O between 6600 and 7050 cm−1

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, February 2018, Elsevier

    Dr Attila Geza Csaszar

  62. MARVEL analysis of the measured high-resolution rovibrational spectra of C2H2

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, January 2018, Elsevier

    Dr Attila Geza Csaszar

  63. Vibrational quantum graphs and their application to the quantum dynamics of CH5+

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  64. Definitive thermochemistry and kinetics of the interconversions among conformers of n -butane and n -pentane

    Article • Journal of Computational Chemistry, December 2017, Wiley

    Dr Attila Geza Csaszar

  65. The HITRAN2016 molecular spectroscopic database

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, December 2017, Elsevier

    Dr Semen N Mikhailenko, Dr Attila Geza Csaszar

  66. Cycle bases to the rescue

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, December 2017, Elsevier

    Dr Attila Geza Csaszar

  67. Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, December 2017, Elsevier

    Dr Attila Geza Csaszar

  68. High-accuracy calculations of the rotation-vibration spectrum of ${{\rm{H}}}_{3}^{+}$

    Article • Journal of Physics B Atomic Molecular and Optical Physics, November 2017, Institute of Physics Publishing

    Dr Attila Geza Csaszar

  69. On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of C H 5 +

    Article • The Journal of Chemical Physics, October 2017, American Institute of Physics

    Dr Attila Geza Csaszar

  70. A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems

    Article • The Journal of Chemical Physics, September 2017, American Institute of Physics

    Dr Attila Geza Csaszar

  71. Four faces of the interaction between ions and aromatic rings

    Article • Journal of Computational Chemistry, May 2017, Wiley

    Dr Attila Geza Csaszar

  72. Fourier Transform Microwave Spectrum of Propene-3-d1 (CH2═CHCH2D), Quadrupole Coupling Constants of Deuterium, and a Semiexperimental Equilibrium Structure of Propene

    Article • The Journal of Physical Chemistry A, April 2017, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  73. MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of 48 Ti 16 O

    Article • The Astrophysical Journal Supplement Series, February 2017, American Astronomical Society

    Dr Attila Geza Csaszar

  74. Complex rovibrational dynamics of the Ar·NO+ complex

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  75. Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  76. The current status of the W@DIS information system

    Article • November 2016, SPIE

    Dr Alexander Z. Fazliev, Dr Attila Geza Csaszar

  77. EXPERIMENTAL ENERGY LEVELS AND PARTITION FUNCTION OF THE 12 C 2 MOLECULE

    Article • The Astrophysical Journal Supplement Series, June 2016, American Astronomical Society

    Dr Attila Geza Csaszar

  78. Vibrational memory in quantum localized states

    Article • May 2016, American Physical Society (APS)

    Tarek Trabelsi, Dr Attila Geza Csaszar

  79. Interpretation of the vibrational energy level structure of the astructural molecular ion H5+ and all of its deuterated isotopomers

    Article • The Journal of Chemical Physics, April 2016, American Institute of Physics

    Dr Attila Geza Csaszar

  80. On spectra of spectra

    Article • Journal of Mathematical Chemistry, January 2016, Springer Science + Business Media

    Dr Attila Geza Csaszar

  81. Promoting and inhibiting tunneling via nuclear motions

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Attila Csaszar, Dr Attila Geza Csaszar

  82. Rovibrational energy levels of the F−(H2O) and F−(D2O) complexes

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  83. Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computations

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  84. Zero-Cost Estimation of Zero-Point Energies

    Article • The Journal of Physical Chemistry A, September 2015, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  85. MARVEL analysis of the measured high-resolution spectra of 14NH3

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, August 2015, Elsevier

    Dr Attila Geza Csaszar

  86. Domino Tunneling

    Article • Journal of the American Chemical Society, June 2015, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  87. Modelling rotations, vibrations, and rovibrational couplings in astructural molecules – a case study based on the H+5 molecular ion

    Article • Molecular Physics, March 2015, Taylor & Francis

    Dr Attila Geza Csaszar

  88. Toward accurate thermochemistry of the 24MgH, 25MgH, and 26MgH molecules at elevated temperatures: Corrections due to unbound states

    Article • The Journal of Chemical Physics, January 2015, American Institute of Physics

    Dr Attila Geza Csaszar

  89. Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)

    Article • Pure and Applied Chemistry, December 2014, De Gruyter

    Dr Attila Geza Csaszar

  90. Equilibrium Structures of Three-, Four-, Five-, Six-, and Seven-Membered Unsaturated N-Containing Heterocycles

    Article • The Journal of Physical Chemistry A, November 2014, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  91. Modelling non-adiabatic effects in H3+: Solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces

    Article • The Journal of Chemical Physics, October 2014, American Institute of Physics

    Dr Attila Geza Csaszar

  92. Surprising Quenching of the Spin–Orbit Interaction Significantly Diminishes H2O···X [X = F, Cl, Br, I] Dissociation Energies

    Article • The Journal of Physical Chemistry A, August 2014, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  93. Special issue: 23rd Colloquium on High Resolution Molecular Spectroscopy

    Article • Molecular Physics, August 2014, Taylor & Francis

    Dr Attila Geza Csaszar

  94. Grid-Based Empirical Improvement of Molecular Potential Energy Surfaces

    Article • The Journal of Physical Chemistry A, July 2014, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  95. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, July 2014, Elsevier

    Jonathan Tennyson, Dr Alexander Z. Fazliev, Dr Attila Geza Csaszar, Shui-Ming Hu

  96. A hybrid variational–perturbational nuclear motion algorithm

    Article • Molecular Physics, June 2014, Taylor & Francis

    Dr Attila Geza Csaszar

  97. Simple molecules as complex systems

    Article • Scientific Reports, April 2014, Springer Science + Business Media

    Dr Attila Geza Csaszar

  98. Communication: Rigidity of the molecular ion ${\rm H}_5^+$H5+

    Article • The Journal of Chemical Physics, February 2014, American Institute of Physics

    Dr Attila Geza Csaszar

  99. Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2014, Elsevier

    Dr Attila Geza Csaszar

  100. A database of water transitions from experiment and theory (IUPAC Technical Report)

    Article • Pure and Applied Chemistry, January 2014, De Gruyter

    Jonathan Tennyson, Dr Attila Geza Csaszar

  101. Semiexperimental Equilibrium Structures for cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers

    Article • The Journal of Physical Chemistry A, November 2013, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  102. Accurate Determination of the Deformation of the Benzene Ring upon Substitution: Equilibrium Structures of Benzonitrile and Phenylacetylene

    Article • The Journal of Physical Chemistry A, November 2013, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  103. Analysis of the Rotational–Vibrational States of the Molecular Ion H3+

    Article • Journal of Chemical Theory and Computation, November 2013, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  104. Deformation of the benzene ring upon fluorination: equilibrium structures of all fluorobenzenes

    Article • Molecular Physics, May 2013, Taylor & Francis

    Dr Attila Geza Csaszar

  105. Low-lying quasibound rovibrational states of H216O**

    Article • Molecular Physics, May 2013, Taylor & Francis

    Dr Attila Geza Csaszar

  106. Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F––CH4 and F––CH2D2

    Article • The Journal of Physical Chemistry A, March 2013, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  107. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, March 2013, Elsevier

    Jonathan Tennyson, Dr Alexander Z. Fazliev, Dr Attila Geza Csaszar

  108. MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Attila Csaszar, Dr Attila Geza Csaszar

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

    Article • Chemical Science, January 2013, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  110. Spectroscopy of HFormula based on a new high-accuracy global potential energy surface

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, October 2012, Royal Society Publishing

    Oleg Polyansky, Dr Attila Geza Csaszar

  111. Equilibrium CO bond lengths

    Article • Journal of Molecular Structure, September 2012, Elsevier

    Dr Attila Geza Csaszar

  112. MARVEL: Measured active rotational–vibrational energy levels. II. Algorithmic improvements

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, July 2012, Elsevier

    Dr Attila Geza Csaszar

  113. Calibration-quality adiabatic potential energy surfaces for ${\rm H}_3^+$H3+ and its isotopologues

    Article • The Journal of Chemical Physics, May 2012, American Institute of Physics

    Attila Csaszar, Jonathan Tennyson, Dr Attila Geza Csaszar

  114. The role of axis embedding on rigid rotor decomposition analysis of variational rovibrational wave functions

    Article • The Journal of Chemical Physics, May 2012, American Institute of Physics

    Attila Csaszar, Dr Attila Geza Csaszar

  115. Global spectroscopy of the water monomer

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, April 2012, Royal Society Publishing

    Jonathan Tennyson, Dr Attila Geza Csaszar

  116. Temperature-Dependent, Effective Structures of the14NH3and14ND3Molecules

    Article • The Journal of Physical Chemistry A, April 2012, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  117. The role of intensities in determining characteristics of spectroscopic networks

    Article • Journal of Molecular Structure, February 2012, Elsevier

    Dr Attila Geza Csaszar

  118. Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers

    Article • Journal of Chemical Theory and Computation, January 2012, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  119. Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral Range

    Article • Physical Review Letters, January 2012, American Physical Society (APS)

    Jonathan Tennyson, Dr Attila Geza Csaszar

  120. The fourth age of quantum chemistry: molecules in motion

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Attila Csaszar, Dr Attila Geza Csaszar

  121. Equilibrium Structures of Heterocyclic Molecules with Large Principal Axis Rotations upon Isotopic Substitution

    Article • The Journal of Physical Chemistry A, December 2011, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  122. Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO

    Article • The Journal of Chemical Physics, September 2011, American Institute of Physics

    Attila Csaszar, Dr Attila Geza Csaszar

  123. Anharmonic molecular force fields

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, July 2011, Wiley

    Dr Attila Geza Csaszar

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

    Article • Journal of Mathematical Chemistry, June 2011, Springer Science + Business Media

    Dr Attila Geza Csaszar

  125. First-principles rotation–vibration spectrum of water above dissociation

    Article • Chemical Physics Letters, April 2011, Elsevier

    Jonathan Tennyson, Dr Attila Geza Csaszar

  126. Spectroscopic networks

    Article • Journal of Molecular Spectroscopy, April 2011, Elsevier

    Dr Attila Geza Csaszar

  127. Rotating full- and reduced-dimensional quantum chemical models of molecules

    Article • The Journal of Chemical Physics, February 2011, American Institute of Physics

    Attila Csaszar, Dr Attila Geza Csaszar

  128. Do the mercaptocarbene (H–C–S–H) and selenocarbene (H–C–Se–H) congeners of hydroxycarbene (H–C–O–H) undergo 1,2-H-tunneling?

    Article • Collection of Czechoslovak Chemical Communications, January 2011, Institute of Organic Chemistry & Biochemistry

    Peter Richard Schreiner, Dr Attila Geza Csaszar

  129. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, October 2010, Elsevier

    Jonathan Tennyson, Dr Alexander Z. Fazliev, Dr Semen N Mikhailenko, Dr Attila Geza Csaszar, Shui-Ming Hu

  130. Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and SemiexperimentalReStructures

    Article • Journal of Chemical Theory and Computation, September 2010, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  131. Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

    Article • The Journal of Chemical Physics, July 2010, American Institute of Physics

    Dr Attila Geza Csaszar

  132. First-principles prediction and partial characterization of the vibrational states of water up to dissociation

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, June 2010, Elsevier

    Jonathan Tennyson, Dr Attila Geza Csaszar

  133. From a Network of Computed Reaction Enthalpies to Atom-Based Thermochemistry (NEAT)

    Article • Chemistry - A European Journal, March 2010, Wiley

    Dr Attila Geza Csaszar

  134. Equilibrium structure in the presence of internal rotation: A case study of cis-methyl formate

    Article • Journal of Molecular Spectroscopy, February 2010, Elsevier

    Dr Attila Geza Csaszar

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

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Attila Csaszar, Dr Attila Geza Csaszar

  136. State-selective spectroscopy of water up to its first dissociation limit

    Article • The Journal of Chemical Physics, December 2009, American Institute of Physics

    Jonathan Tennyson, Dr Attila Geza Csaszar

  137. Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule†

    Article • The Journal of Physical Chemistry A, October 2009, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  138. On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

    Article • The Journal of Chemical Physics, August 2009, American Institute of Physics

    Dr Attila Geza Csaszar

  139. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, June 2009, Elsevier

    Jonathan Tennyson, Dr Alexander Z. Fazliev, Dr Semen N Mikhailenko, Dr Attila Geza Csaszar

  140. Conformers of Gaseous Cysteine

    Article • Journal of Chemical Theory and Computation, May 2009, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  141. Conformers of gaseous threonine

    Article • Molecular Physics, April 2009, Taylor & Francis

    Dr Attila Geza Csaszar

  142. Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments?

    Article • Molecular Physics, April 2009, Taylor & Francis

    Dr Attila Geza Csaszar

  143. Adiabatic Jacobi corrections on the vibrational energy levels of H2+ isotopologues

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Dr Attila Geza Csaszar

  144. Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Dr Attila Geza Csaszar

  145. Infrared signatures of the NCCO radical

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Peter Richard Schreiner, Dr Attila Geza Csaszar

  146. Proton affinity and enthalpy of formation of formaldehyde

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Dr Attila Geza Csaszar

  147. Anchoring the Absolute Proton Affinity Scale

    Article • Journal of Chemical Theory and Computation, July 2008, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  148. Capture of hydroxymethylene and its fast disappearance through tunnelling

    Article • Nature, June 2008, Springer Science + Business Media

    Peter Richard Schreiner, Dr Attila Geza Csaszar

  149. Equilibrium Structure and Torsional Barrier of BH3NH3

    Article • The Journal of Physical Chemistry A, May 2008, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  150. On employing , , , and lines as frequency standards in the 15–170cm−1 window

    Article • Journal of Quantitative Spectroscopy and Radiative Transfer, May 2008, Elsevier

    Dr Attila Geza Csaszar

  151. A new ab initio ground-state dipole moment surface for the water molecule

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Jonathan Tennyson, Dr Attila Geza Csaszar

  152. Back matter

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  153. Influence of Intermolecular Interactions on the Mössbauer Quadrupole Splitting of Organotin(IV) Compounds as Studied by DFT Calculations

    Article • The Journal of Physical Chemistry A, December 2007, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  154. MARVEL: measured active rotational–vibrational energy levels

    Article • Journal of Molecular Spectroscopy, October 2007, Elsevier

    Jonathan Tennyson, Dr Attila Geza Csaszar

  155. Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation

    Article • The Journal of Chemical Physics, August 2007, American Institute of Physics

    Dr Attila Geza Csaszar

  156. Empirical isotropic chemical shift surfaces

    Article • Journal of Biomolecular NMR, June 2007, Springer Science + Business Media

    Dr Attila Geza Csaszar

  157. Electrostatic versus Nonelectrostatic Effects in DNA Sequence Discrimination by Divalent Ions Mg2+and Mn2+

    Article • The Journal of Physical Chemistry B, June 2007, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  158. Equilibrium vs Ground-State Planarity of the CONH Linkage

    Article • The Journal of Physical Chemistry A, April 2007, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  159. Hartree–Fock-limit energies and structures with a few dozen distributed Gaussians

    Article • Chemical Physics Letters, April 2007, Elsevier

    Dr Attila Geza Csaszar

  160. Molecular structures of the two most stable conformers of free glycine

    Article • Journal of Computational Chemistry, March 2007, Wiley

    Dr Attila Geza Csaszar

  161. Secondary Structures of Peptides and Proteins via NMR Chemical-Shielding Anisotropy (CSA) Parameters

    Article • Journal of the American Chemical Society, January 2007, American Chemical Society (ACS)

    Peter Richard Schreiner, Dr Attila Geza Csaszar

  162. Adiabatic Jacobi corrections for H2+-like systems

    Article • The Journal of Chemical Physics, January 2007, American Institute of Physics

    Dr Attila Geza Csaszar

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

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  164. Chapter 9 An Active Database Approach to Complete Rotational–Vibrational Spectra of Small Molecules

    Article • January 2007, Elsevier

    Dr Attila Geza Csaszar

  165. The Case of the Weak N−X Bond:  Ab Initio, Semi-Experimental, and Experimental Equilibrium Structures of XNO (X = H, F, Cl, OH) and FNO2

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  166. CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule

    Article • The Journal of Chemical Physics, November 2006, American Institute of Physics

    Jonathan Tennyson, Dr Attila Geza Csaszar

  167. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Dr Attila Geza Csaszar

  168. The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes

    Article • ChemPhysChem, August 2006, Wiley

    Dr Branko Ruscic, Dr Attila Geza Csaszar

  169. Adiabatic approximations to internal rotation

    Article • The Journal of Chemical Physics, June 2006, American Institute of Physics

    Dr Attila Geza Csaszar

  170. Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water

    Article • Journal of Molecular Spectroscopy, April 2006, Elsevier

    Jonathan Tennyson, Dr Attila Geza Csaszar

  171. Finite basis representations with nondirect product basis functions having structure similar to that of spherical harmonics

    Article • The Journal of Chemical Physics, January 2006, American Institute of Physics

    Dr Attila Geza Csaszar

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

    Article • Journal of Molecular Structure, January 2006, Elsevier

    Dr Attila Geza Csaszar

  173. Mass Spectrometric and Quantum-Chemical Study on the Structure, Stability, and Chirality of Protonated Serine Dimers

    Article • Chemistry - A European Journal, October 2005, Wiley

    Dr Attila Geza Csaszar

  174. On equilibrium structures of the water molecule

    Article • The Journal of Chemical Physics, June 2005, American Institute of Physics

    Jonathan Tennyson, Dr Attila Geza Csaszar

  175. IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I

    Article • Journal of Physical and Chemical Reference Data, June 2005, American Institute of Physics

    Dr Branko Ruscic, Dr Attila Geza Csaszar

  176. Semispectroscopic and Quantitative Structure−Property Relationship Estimates of the Equilibrium and Vibrationally Averaged Structure and Dipole Moment of 1-Buten-3-yne

    Article • The Journal of Physical Chemistry A, June 2005, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  177. Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates

    Article • The Journal of Chemical Physics, January 2005, American Institute of Physics

    Dr Attila Geza Csaszar

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

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Dr Attila Geza Csaszar

  179. HEAT: High accuracy extrapolatedab initiothermochemistry

    Article • The Journal of Chemical Physics, December 2004, American Institute of Physics

    Dr Attila Geza Csaszar

  180. Variational vibrational calculations using high-order anharmonic force fields

    Article • Molecular Physics, December 2004, Taylor & Francis

    Dr Attila Geza Csaszar

  181. Molecular Structure of Proline

    Article • Chemistry - A European Journal, July 2004, Wiley

    Dr Attila Geza Csaszar

  182. Benchmark Thermochemistry of the Hydroperoxyl Radical†

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  183. On NMR isotropic chemical shift surfaces of peptide models

    Article • Journal of Molecular Structure THEOCHEM, April 2004, Elsevier

    Dr Attila Geza Csaszar

  184. Molecular Structures of Fluorinated Cyclobutenes:  A Coupled-Cluster Investigation

    Article • The Journal of Physical Chemistry A, March 2004, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  185. Ab initiotorsional potential and transition frequencies of acetaldehyde

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Dr Attila Geza Csaszar

  186. On one-dimensional discrete variable representations with general basis functions

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Dr Attila Geza Csaszar

  187. The standard enthalpy of formation of CH2

    Article • The Journal of Chemical Physics, June 2003, American Institute of Physics

    Dr Attila Geza Csaszar

  188. Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2)

    Article • Chemistry - A European Journal, May 2003, Wiley

    Dr Attila Geza Csaszar

  189. Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides

    Article • Journal of Computational Chemistry, May 2003, Wiley

    Dr Attila Geza Csaszar

  190. Rho-axis-system Hamiltonian for molecules with one large amplitude internal motion

    Article • The Journal of Chemical Physics, April 2003, American Institute of Physics

    Dr Attila Geza Csaszar

  191. A Theoretical Case Study of Type I and Type II -Turns

    Article • Chemistry - A European Journal, March 2003, Wiley

    Dr Attila Geza Csaszar

  192. Enthalpy of Formation of2Π3/2SH

    Article • The Journal of Physical Chemistry A, March 2003, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  193. Conformers of Gaseous Proline

    Article • Chemistry - A European Journal, February 2003, Wiley

    Dr Attila Geza Csaszar

  194. High-Accuracy ab Initio Rotation-Vibration Transitions for Water

    Article • Science, January 2003, American Association for the Advancement of Science

    Dr Attila Geza Csaszar

  195. The enthalpy of formation of2II CH

    Article • Molecular Physics, December 2002, Taylor & Francis

    Dr Attila Geza Csaszar

  196. Symmetry analysis of internal rotation

    Article • The Journal of Chemical Physics, October 2002, American Institute of Physics

    Dr Attila Geza Csaszar

  197. Toward direct determination of conformations of protein building units from multidimensional NMR experiments III

    Article • Zeitschrift für Physik D, September 2002, Springer Science + Business Media

    Dr Attila Geza Csaszar

  198. Higher-order relativistic corrections to the vibration–rotation levels of H2S

    Article • Chemical Physics Letters, July 2002, Elsevier

    Jonathan Tennyson, Dr Attila Geza Csaszar

  199. Preface

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, March 2002, Elsevier

    Dr Attila Geza Csaszar

  200. Anatomy of relativistic energy corrections in light molecular systems

    Article • Molecular Physics, November 2001, Taylor & Francis

    Dr Attila Geza Csaszar

  201. Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system

    Article • The Journal of Chemical Physics, August 2001, American Institute of Physics

    Peter Knowles, Jonathan Tennyson, Dr Attila Geza Csaszar

  202. Two-electron relativistic corrections to the potential energy surface and vibration–rotation levels of water

    Article • Chemical Physics Letters, August 2001, Elsevier

    Jonathan Tennyson, Dr Attila Geza Csaszar

  203. Equilibrium inversion barrier of NH3from extrapolated coupled-cluster pair energies

    Article • Journal of Computational Chemistry, July 2001, Wiley

    Dr Attila Geza Csaszar

  204. Ab initio rovibrational spectroscopy of hydrogen sulfide

    Article • The Journal of Chemical Physics, July 2001, American Institute of Physics

    Jonathan Tennyson, Dr Attila Geza Csaszar

  205. Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. Anab initiostudy of N-formyl-L-valinamide and N-formyl-L-phenylalaninamide

    Article • Journal of Computational Chemistry, April 2001, Wiley

    Dr Attila Geza Csaszar

  206. Scaled higher-order correlation energies: In pursuit of the complete basis set full configuration interaction limit

    Article • The Journal of Chemical Physics, April 2001, American Institute of Physics

    Dr Attila Geza Csaszar

  207. The second-order Møller–Plesset limit for the barrier to linearity of water

    Article • The Journal of Chemical Physics, February 2001, American Institute of Physics

    Dr Attila Geza Csaszar

  208. Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water

    Article • Physical Review A, January 2001, American Physical Society (APS)

    Jonathan Tennyson, Dr Attila Geza Csaszar

  209. The barrier to linearity of hydrogen sulphide

    Article • Chemical Physics Letters, May 2000, Elsevier

    Dr Attila Geza Csaszar

  210. Anharmonic force field, vibrational energies, and barrier to inversion of SiH3−

    Article • The Journal of Chemical Physics, March 2000, American Institute of Physics

    Dr Attila Geza Csaszar

  211. The barrier to linearity of water

    Article • The Journal of Chemical Physics, June 1999, American Institute of Physics

    Dr Attila Geza Csaszar

  212. Ab initio characterization of building units in peptides and proteins

    Article • Progress in Biophysics and Molecular Biology, February 1999, Elsevier

    Dr Attila Geza Csaszar

  213. Relativistic correction to the potential energy surface and vibration-rotation levels of water

    Article • Chemical Physics Letters, August 1998, Elsevier

    Jonathan Tennyson, Dr Attila Geza Csaszar

  214. In pursuit of theab initiolimit for conformational energy prototypes

    Article • The Journal of Chemical Physics, June 1998, American Institute of Physics

    Dr Attila Geza Csaszar

  215. Ab initio study and millimeter-wave spectroscopy of P2O

    Article • The Journal of Chemical Physics, November 1997, American Institute of Physics

    Dr Attila Geza Csaszar

  216. Peptide models XX. Aromatic side-chain–backbone interaction in phenylalanine-containing diamide model system. A systematic search for the identification of all the ab initio conformers of N-formyl-L-phenylalanine-amide

    Article • Canadian Journal of Chemistry, August 1997, Canadian Science Publishing

    Dr Attila Geza Csaszar

  217. Toward resolution of the silicon dicarbide (SiC2) saga:Ab initioexcursions in the web of polytopism

    Article • The Journal of Chemical Physics, July 1997, American Institute of Physics

    Dr Attila Geza Csaszar

  218. Vibrational energy levels of water

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, July 1997, Elsevier

    Dr Attila Geza Csaszar

  219. General derivative relations for anharmonic force fields

    Article • Molecular Physics, December 1996, Taylor & Francis

    Dr Attila Geza Csaszar

  220. Electronic states of ketene

    Article • The Journal of Chemical Physics, July 1996, American Institute of Physics

    Dr Attila Geza Csaszar

  221. Conformers of Gaseous α-Alanine

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  222. On the form of the exact quantum mechanical vibrational kinetic energy operator for penta-atomic molecules in internal coordinates

    Article • Molecular Physics, December 1995, Taylor & Francis

    Dr Attila Geza Csaszar

  223. Exact quantum mechanical vibrational kinetic energy operator of sequentially bonded molecules in valence internal coordinates

    Article • The Journal of Chemical Physics, March 1995, American Institute of Physics

    Dr Attila Geza Csaszar

  224. On the structures of free glycine and α-alanine

    Article • Journal of Molecular Structure, February 1995, Elsevier

    Dr Attila Geza Csaszar

  225. The Rotational Spectrum of Propene: Internal Rotation Analysis and ab Initio and Experimental Centrifugal Distortion Constants

    Article • Journal of Molecular Spectroscopy, October 1994, Elsevier

    Dr Attila Geza Csaszar

  226. Anharmonic Force Field of N2O

    Article • The Journal of Physical Chemistry B, September 1994, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  227. Millimeter‐ and submillimeter‐wave spectroscopy of dibridged Si2H2 isotopomers: Experimental and theoretical structure

    Article • The Journal of Chemical Physics, June 1994, American Institute of Physics

    Dr Attila Geza Csaszar

  228. The [FHCl]−molecular anion: Structural aspects, global surface, and vibrational eigenspectrum

    Article • The Journal of Chemical Physics, September 1993, American Institute of Physics

    Dr Attila Geza Csaszar

  229. On the ab initio determination of higher‐order force constants at nonstationary reference geometries

    Article • The Journal of Chemical Physics, February 1993, American Institute of Physics

    Dr Attila Geza Csaszar

  230. Ring opening of the molecular ion of 5(4H)-oxazolone

    Article • Journal of Mass Spectrometry, December 1992, Wiley

    Dr Gabriella Pocsfalvi, Dr Attila Geza Csaszar

  231. Conformers of gaseous glycine

    Article • Journal of the American Chemical Society, November 1992, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  232. The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm

    Article • Journal of the American Chemical Society, August 1992, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  233. The sodium superoxide radical: X̃2A2 and à 2B2 potential energy surfaces

    Article • Chemical Physics Letters, November 1991, Elsevier

    Dr Attila Geza Csaszar

  234. An ab initio study of simple 1,3-cyclodisiloxane derivatives

    Article • Journal of Molecular Structure THEOCHEM, July 1991, Elsevier

    Dr Attila Geza Csaszar

  235. Gas-phase molecular structure of (.eta.5-cyclopentadienyl)tris(tetrahydroborato)zirconium: electron-diffraction and EHMO study

    Article • Inorganic Chemistry, March 1991, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  236. A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules

    Article • Chemical Physics, September 1990, Elsevier

    Dr Attila Geza Csaszar

  237. Anabinitiostudy of the structure and vibrational spectra of allyl and 1,4‐pentadienyl radicals

    Article • The Journal of Chemical Physics, July 1990, American Institute of Physics

    Dr Attila Geza Csaszar

  238. Theoretical prediction of the vibrational spectrum geometry and scaled quantum mechanical force field for phenylacetylene

    Article • The Journal of Physical Chemistry B, November 1989, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  239. Theoretical prediction of vibrational and rotational spectra. Formyl cyanide, HCOCN, and thioformyl cyanide, HCSCN

    Article • Chemical Physics Letters, October 1989, Elsevier

    Dr Attila Geza Csaszar

  240. The rotational spectrum of benzonitrile: Experimental and theoretical determination of the quartic centrifugal distortion constants

    Article • Journal of Molecular Spectroscopy, April 1989, Elsevier

    Dr Attila Geza Csaszar

  241. Scaled quantum mechanical (SQM) force field and theoretical vibrational spectrum for benzonitrile

    Article • Spectrochimica Acta Part A Molecular Spectroscopy, January 1989, Elsevier

    Dr Attila Geza Csaszar

  242. On the use of scaled quantum mechanical force fields for predicting quartic centrifugal distortion constants

    Article • The Journal of Chemical Physics, December 1988, American Institute of Physics

    Dr Attila Geza Csaszar

  243. Theoretical prediction of vibrational spectra. Scaled quantum mechanical (SQM) force field for fluorobenzene

    Article • Spectrochimica Acta Part A Molecular Spectroscopy, January 1988, Elsevier

    Dr Attila Geza Csaszar

  244. Theoretical force fields and vibrational spectra of 4H-pyran-4-one by CNDO/2 and MINDO/3 force methods

    Article • Journal of Molecular Structure THEOCHEM, May 1987, Elsevier

    Dr Attila Geza Csaszar

  245. Gas-phase molecular structure of tetramethyldistibine Me2SbSbMe2

    Article • Organometallics, November 1986, American Chemical Society (ACS)

    Dr Attila Geza Csaszar

  246. Equilibrium geometries of uracil and its C- and N-methylated derivatives

    Article • Journal of Molecular Structure THEOCHEM, May 1986, Elsevier

    Dr Attila Geza Csaszar

  247. Interpretation of the vibrational spectra of matrix-isolated uracil from scaled ab initio quantum mechanical force fields

    Article • International Journal of Quantum Chemistry, April 1986, Wiley

    Dr Attila Geza Csaszar

  248. Vibrational spectra, scaled quantum-mechanical (SQM) force field and assignments for 4H-pyran-4-one

    Article • Spectrochimica Acta Part A Molecular Spectroscopy, January 1986, Elsevier

    Dr Attila Geza Csaszar

  249. Use of semiempirical methods for the prediction of equilibrium geometries and ionization potentials of 4h-pyran-4-one and sulphur analogues

    Article • Journal of Molecular Structure THEOCHEM, November 1985, Elsevier

    Dr Attila Geza Csaszar

  250. On the dipole moments of fluorobenzenes by quantum chemical methods

    Article • Journal of Molecular Structure THEOCHEM, September 1984, Elsevier

    Dr Attila Geza Csaszar

  251. Generation of model reactions leading to limit cycle behavior

    Article • Reaction Kinetics and Catalysis Letters, January 1982, Springer Science + Business Media

    Dr Laszlo Jicsinszky, Dr Attila Geza Csaszar