Pulay, T.: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

ADHD: a hidden comorbidity in adult psychiatric patients

Bitter, István, Mohr, Pavel, Balogh, Lívia, Látalová, Klára, Kakuszi, Brigitta, Stopková, Pavla, Zmeškalová-Jelenová, Daniela, Pulay, Attila, Czobor, Pál

Journal:

ADHD Attention Deficit and Hyperactivity Disorders

Year:

2019

Language:

english

File:

PDF, 594 KB

english, 2019

2

Convergence acceleration of iterative sequences. the case of scf iteration

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 529 KB

english, 1980

3

Ab initio geometry optimization for large molecules

Eckert, Frank, Pulay, Peter, Werner, Hans-Joachim

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 175 KB

english, 1997

4

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

Pulay, Peter, Fogarasi, Geza, Pang, Frank, Boggs, James E.

Journal:

Journal of the American Chemical Society

Year:

1979

Language:

english

File:

PDF, 1.29 MB

english, 1979

5

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 513 KB

english, 2002

6

Vibrational Spectroscopy of Polymers: Principles and Practice Edited by Neil J. Everall (ICI Measurement Science Group, Wilton, U.K.), John M. Chalmers (VS Consulting, Stokesley, U.K.), and Peter R. Griffiths (University of Idaho, Moscow, ID). John Wiley & Sons, Ltd: Chichester. 2007. xii + 574 pp. $260. ISBN 978-0-470-01662-6.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 12 KB

english, 2008

7

Raman spectrum of coronene: a scaled quantum mechanical force field study

Ulrich Fleischer, Peter Pulay

Journal:

Journal of Raman Spectroscopy

Year:

1998

Language:

english

File:

PDF, 272 KB

english, 1998

8

Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules

Peter Pulay, Svein Saebo, Massimo Malagoli, Jon Baker

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 85 KB

english, 2005

9

Improved SCF convergence acceleration

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 389 KB

english, 1982

10

Regional underpressure: a factor of uncertainty in the geothermal exploration of deep carbonates, Gödöllő Region, Hungary

Mádl-Szőnyi, Judit, Pulay, Eszter, Tóth, Ádám, Bodor, Petra

Journal:

Environmental Earth Sciences

Year:

2015

Language:

english

File:

PDF, 2.33 MB

english, 2015

11

‘Rocking the nation’: the popular culture of neo-nationalism

Feischmidt, Margit, Pulay, Gergő

Journal:

Nations and Nationalism (Wiley)

Year:

2016

Language:

english

File:

PDF, 184 KB

english, 2016

12

Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan

Guntram Rauhut, Andrzej A. Jarzecki, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 242 KB

english, 1997

13

Prevalence of founder BRCA1 and BRCA2 mutations among breast and ovarian cancer patients in hungary

Marco Van der Looij, Csilla Szabo, Istvan Besznyak, Gyorgy Liszka, Bela Csokay, Tamas Pulay, Jozsef Toth, Peter Devilee, Mary-Claire King, Edith Olah

Journal:

International Journal of Cancer

Year:

2000

Language:

english

File:

PDF, 55 KB

english, 2000

14

The 7-Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio Structure

Dr. Matthias Bremer, Dr. Karl Schötz, Prof. Dr. Paul von Ragué Schleyer, Dipl.-Chem. Ulrich Fleischer, Dr. Michael Schindler, Prof. Dr. Werner Kutzelnigg, Dr. Wolfram Koch, Prof. Dr. Peter Pulay

Journal:

Angewandte Chemie International Edition

Year:

1989

Language:

english

File:

PDF, 351 KB

english, 1989

15

Assessment of the OLYP and O3LYP density functionals for first-row transition metals

Jon Baker, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 88 KB

english, 2003

16

Array files for computational chemistry: MP2 energies

Alan R. Ford, Tomasz Janowski, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 174 KB

english, 2007

17

The molecular structure of toluene

Frank Pang, James E. Boggs, Péter Pulay, Géza Fogarasi

Journal:

Journal of Molecular Structure

Year:

1980

Language:

english

File:

PDF, 570 KB

english, 1980

18

Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part II

Irina Diaz-Acosta, Jon Baker, James F. Hinton, Peter Pulay

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2003

Language:

english

File:

PDF, 240 KB

english, 2003

19

An Iterative Method for the Determination of the Square Root of a Positive Definite Matrix

Journal:

ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik

Year:

1966

Language:

english

File:

PDF, 124 KB

english, 1966

20

ChemInform Abstract: The Use of Natural Coordinates in Molecular Geometry Optimizations

G. FOGARASI, P. PULAY

Journal:

Year:

1995

File:

PDF, 24 KB

1995

21

Geometry optimization in redundant internal coordinates

Pulay, P., Fogarasi, G.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 628 KB

english, 1992

22

Dimensionality of hallucinogen and inhalant/solvent abuse and dependence criteria: Implications for the diagnostic and statistical manual of mental disorders—Fifth edition

Bradley T. Kerridge, Tulshi D. Saha, Sharon Smith, Patricia S. Chou, Roger P. Pickering, Boji Huang, June W. Ruan, Attila J. Pulay

Journal:

Addictive Behaviors

Year:

2011

Language:

english

File:

PDF, 645 KB

english, 2011

23

Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates: Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I

Diaz-Acosta, Irina, Baker, Jon, Cordes, Wallace, Pulay, Peter

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 69 KB

english, 2001

24

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Wolinski, Krzysztof, Hinton, James F., Pulay, Peter

Journal:

Journal of the American Chemical Society

Year:

1990

Language:

english

File:

PDF, 1.32 MB

english, 1990

25

Poster #102 THE ASSOCIATION OF NRG1, DTNBP1, RGS4, G72/G30, DISCI AND BDNF CANDIDATE GENES WITH COGNITION IN PATIENTS WITH SCHIZOPHRENIA AND HEALTHY CONTROLS

János M. Réthelyi, Patricia Polgár, Judit Benkovits, Kinga Farkas, Attila J. Pulay, Pál Czobor, István Bitter

Journal:

Schizophrenia Research

Year:

2012

Language:

english

File:

PDF, 66 KB

english, 2012

26

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Pulay, Peter, Fogarasi, Geza, Pongor, Gabor, Boggs, James E., Vargha, Anna

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 1.29 MB

english, 1983

27

Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2014

Language:

english

File:

PDF, 209 KB

english, 2014

28

Comparison of the ab initio force constants of ethane, ethylene and acetylene

Pulay, Peter, Meyer, Wilfried

Journal:

Molecular Physics

Year:

1974

Language:

english

File:

PDF, 934 KB

english, 1974

29

Champy plates in mandibular surgery

Szabó, György, Kovács, Ádám, Pulay, György

Journal:

International Journal of Oral Surgery

Year:

1984

Language:

english

File:

PDF, 2.76 MB

english, 1984

30

Direct inversion in the iterative subspace (DIIS) optimization of open-shell, excited-state, and small multiconfiguration SCF wave functions

Hamilton, Tracy P., Pulay, Peter

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 753 KB

english, 1986

31

Networked infrastructures and the ‘local': Flows and connectivity in a postsocialist city

Chelcea, Liviu, Pulay, Gergő

Journal:

Year:

2015

Language:

english

File:

PDF, 127 KB

english, 2015

32

Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization

Wolinski, Krzysztof, Haacke, Robert, Hinton, James F., Pulay, Peter

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 165 KB

english, 1997

33

Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants

Baker, Jon, Pulay, Peter

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 246 KB

english, 1998

34

Integral transformation with low-order scaling for large local second-order M�ller-Plesset calculations

Rauhut, Guntram, Pulay, Peter, Werner, Hans-Joachim

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 238 KB

english, 1998

35

Efficient geometry optimization of molecular clusters

Baker, Jon, Pulay, Peter

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 185 KB

english, 2000

36

Das 7-Norbornadienyl-Kation: die NMR/IGLO-Bestätigung seiner mit ab-initio-Methoden berechneten Struktur

Matthias Bremer, Dr. Karl Schötz, Prof. Dr. Paul von Ragué Schleyer, Ulrich Fleischer, Dr. Michael Schindler, Prof. Dr. Werner Kutzelnigg, Dr. Wolfram Koch, Prof. Dr. Peter Pulay

Journal:

Angewandte Chemie

Year:

1989

Language:

german

File:

PDF, 399 KB

german, 1989

37

Accurate prediction of proton chemical shifts. II. Peptide analogues

Bing Wang, James F. Hinton, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 95 KB

english, 2002

38

An efficient parallel algorithm for the calculation of canonical MP2 energies

Jon Baker, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 111 KB

english, 2002

39

Parallel stored-integral and semidirect Hartree–Fock and DFT methods with data compression

Alexander V. Mitin, Jon Baker, Krzysztof Wolinski, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 93 KB

english, 2003

40

Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons

Bing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 147 KB

english, 2001

41

A new parallel algorithm of MP2 energy calculations

Kazuya Ishimura, Peter Pulay, Shigeru Nagase

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 172 KB

english, 2006

42

Accuracy of the three-body fragment molecular orbital method applied to Møller–Plesset perturbation theory

Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 833 KB

english, 2007

43

New parallel algorithm for MP2 energy gradient calculations

Kazuya Ishimura, Peter Pulay, Shigeru Nagase

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 156 KB

english, 2007

44

Parallel DFT gradients using the Fourier Transform Coulomb method

Jon Baker, Krzysztof Wolinski, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 116 KB

english, 2007

45

Quantum chemistry in parallel with PQS

Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gábor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 356 KB

english, 2009

46

Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes

Jason Martin, Jon Baker, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 51 KB

english, 2009

47

Fast semiempirical calculations

J. J. P. Stewart, P. Császár, P. Pulay

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 183 KB

english, 1982

48

Structures of some fluorinated benzenes determined by ab initio computation

James E. Boggs, Frank Pang, Péter Pulay

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 865 KB

english, 1982

49

Critical comparison of the ab initio and spectroscopic methyl-CH bond length difference in acetyl compounds, CH3C(O) X

V. J. Klimkowski, P. Pulay, J. D. Ewbank, D. C. McKean, Lothar Schäfer

Journal:

Journal of Computational Chemistry

Year:

1984

Language:

english

File:

PDF, 558 KB

english, 1984

50

Characters for symmetric and antisymmetric higher powers of representations: Application to the number of anharmonic force constants in symmetrical molecules

Xue-Feng Zhou, Peter Pulay

Journal:

Journal of Computational Chemistry

Year:

1989

Language:

english

File:

PDF, 375 KB

english, 1989

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски