Zoznam publikácií. CC publikácie
|
|
- Melina Colleen Cobb
- 5 years ago
- Views:
Transcription
1 Zoznam publikácií CC publikácie P. Valiron, S. Kedžuch, J. Noga, Chem. Phys. Lett. 367, 723 (2003) Impact factor: S. Kedžuch, J. Noga, P. Valiron, Mol. Phys. 103, 999 (2005) Impact factor: M. Medveď,I. Černušák,S. Kedžuch,J. Noga, Coll. Czech. Chem. Comm. 70, (2005) Impact factor: S. Kedžuch, M. Milko, J. Noga, Int. J. Quant. Chem. 105, 929 (2005) Impact factor: J. Noga, S. Kedžuch, J. Šimunek, J. Chem. Phys. 127, (2007) Impact factor: J. Noga, S. Kedžuch, J. Šimunek, S. Ten-no, J. Chem. Phys., in press Impact factor: Ostatné publikácie J. Noga, S. Kedžuch, Beyond the Standard Approximation in Coupled Cluster R12 Theory in Explicitly Correlated Wavefunctions, E. A. G. Armour, J. Franz, J. Tennyson ed., Collaborative Computational Project on Molecular Quantum Dynamics (CCP6), (2006)
2 Zoznam citácií P. Valiron, S. Kedžuch, J. Noga, Chem. Phys. Lett. 367, 723 (2003) W. Klopper, F. R. Manby,S. Ten-No, et al., Int. Rev. Phys Chem. 25 (3), p. 427, 2006 S. Kedžuch, M. Milko, J. Noga, Int. J. Quant. Chem. 105, 929 (2005) E. F. Valeev, E. G. Armour, J. Franz and J. Tennyson (eds.) Explicitly Correlated Wavefunctions, CCP2, Daresbury, p , 2006 R. Manby, E. G. Armour, J. Franz and J. Tennyson (eds.) Explicitly Correlated Wavefunctions, CCP2, Daresbury, p , 2006 R. Gdanitz, E. G. Armour, J. Franz and J. Tennyson (eds.) Explicitly Correlated Wavefunctions, CCP2, Daresbury, p , 2006 W. Klopper, F. R. Manby,S. Ten-No, et al., Int. Rev. Phys Chem. 25 (3), p , 2006 H. J. Werner, T. B. Adler, F. R. Manby, J. Chem. Phys. 126, , 2007 D. P. Tew, W. Klopper, F. R. Manby, J. Chem. Phys. 127, , 2007 T. B. Adler, G. Knizia, H. J. Werner, J. Chem. Phys. 127, , 2007 E. Kordel, C. Villani, W. Klopper, Mol. Phys. 105, p. 2565, 2007 E. F. Valeev, Phys. Chem. Chem. Phys. 10, p. 106, 2008 S. Kedžuch, J. Noga, P. Valiron, Mol. Phys. 103, 999 (2005) W. Klopper, F. R. Manby,S. Ten-No, et al., Int. Rev. Phys Chem. 25 (3), p. 427, 2006 J. Noga, S. Kedžuch, J. Šimunek, J. Chem. Phys. 127, (2007) D.P. Tew, W. Klopper, C. Hattig, Chem. Phys. Lett. 452, p. 326, 2008 T. B. Adler, G. Knizia, H. J. Werner, J. Chem. Phys. 127, , 2007
3 Účasť v projektoch Moderné výpočtové štúdie elektrónovej štruktúry dynamických, elektrických a magnetických vlastností systémov so vzrastajúcou zložitosťou. VEGA 2/7203/20, , (vedúci J. Noga) SKK Progresívne výpočtové metódy pre štúdium elektrónovej štruktúry dynamických, elektrických a magnetických vlastností systémov so vzrastajúcou zložitosťou. VEGA 2/3103/23, , (vedúci J. Noga) SKK Smerom ku presnejšej úrovni pri počítaní molekulárnej štruktúry, vlastností, spektroskopických parametrov a termochémie. COST D26/WG12, , (vedúci J. Noga) SKK Inovatívne prístupy v motivácii mladých ľudí pre štúdium prírodovedných disciplín SOP ĽZ-2005/1-101, , (veduci doc. RNDr. Ján Benko, PhD, PriFUK) SKK Vlastnosti molekúl s komplikovanou elektrónovou štruktúrou: Sofistikované výpočty a predpovede spektroskopických a elektrických vlastností APVV , , (zodpovený riešiteľ Prof. RNDr. Miroslav Urban, DrSc.) SKK
4 Účasť na konferenciách , Central European Symposium in Theoretical Chemistry, Tihany (Maďarsko), poster S. Kedžuch, J. Noga, "The Alternative MP2-R12 approach" , 57. Zjazd chemických spoločností, Tatranské Matliare, poster S. Kedžuch, J. Noga, "Alternative formulation of the matrix elements in R12 theory" , 13th European Seminar on Computational Methods in Quantum Chemistry, Smolenice, poster S. Kedžuch, J. Noga, "Alternative formulation of the matrix elements in R12 theory" , Central European Symposium in Theoretical Chemistry, Šachtičky, poster S. Kedžuch, J. Noga, "Alternative formulation of the matrix elements in R12 theory" , 6th European Conference on Computational Chemistry, Tále, poster S. Kedžuch, J. Noga, "Beyond the Standard Approximation in Coupled Cluster R12 Theory" , Central European Symposium in Theoretical Chemistry, Zakopane (Poľsko), poster S. Kedžuch, J. Noga, "Beyond the Standard Approximation in Coupled Cluster R12 Theory." , Quadruple WG-meeting COST D26, Paris (Francúzsko), prednáška S. Kedžuch, J. Noga, "Alternative formulation of the matrix elements in R12 theory" , Symposium on Advanced Methods of Quantum Chemistry and Physics, Torun (Poľsko), poster S. Kedžuch, J. Noga, J. Šimunek, "Recent developments in MP2-R12 and CCSD-R12 theories" , Central European Symposium in Theoretical Chemistry, Litschau (Rakúsko), poster S. Kedžuch, J. Noga, J. Šimunek, "Recent developments in MP2-R12 and CCSD-R12 theories" Zoznam patentov a patentových prihlášok bez patentov Aplikácie výsledkov bez aplikácie Jazykové znalosti angličtina čeština (pasívne)
5 Študijné pobyty November December 2006 v Grenoble (Francúzsko) na Laboratoire d`astrophysique de l`observatoire de Grenoble, Grenoble Cedex Jún Júl 2006 v Aarhus (Dánsko) na The 9 th Sostrup Summer School ''Quantum Chemical and Molecular Properties'' Október December 2007 v Nagoya (Japonsko) na Graduate School of Information Science, Nagoya University
Silne korelované elektrónové a spinové systémy
Silne korelované elektrónové a spinové systémy Akreditačný seminár P. Farkašovský, H. Čenčariková, J. Jurečková Ústav experimentálnej fyziky SAV, Košice 1. 6. 216 Kolektív Kolektív: (1%) Hana Čenčariková
More informationInversion Vibrational Energy Levels of PH 3 + ( X 2 A 2) Calculated by a New Two-dimension Variational Method
CHINESE JOURNAL OF CHEMICAL PHYSICS VOLUME 6, NUMBER APRIL 7, 03 ARTICLE Inversion Vibrational Energy Levels of PH 3 + ( X A ) Calculated by a New Two-dimension Variational Method Zu-yang Dai, Yu-xiang
More informationTowards gas-phase accuracy for condensed phase problems
Towards gas-phase accuracy for condensed phase problems Fred Manby Centre for Computational Chemistry, School of Chemistry University of Bristol STC 2006: Quantum Chemistry Methods and Applications Erkner,
More informationarxiv:astro-ph/ v1 18 Jan 2006
Astronomy & Astrophysics manuscript no. corr proof 2 October 10, 2018 (DOI: will be inserted by hand later) Improved low-temperature rate constants for rotational excitation of CO by H 2 arxiv:astro-ph/0601384v1
More informationQuantum Simulation of Mg + He_n and Ar + He_n Clusters
Quantum Simulation of Mg + He_n and Ar + He_n Clusters J. Jiang, Marius Lewerenz To cite this version: J. Jiang, Marius Lewerenz. Quantum Simulation of Mg + He_n and Ar + He_n Clusters. Innsbruck University
More informationHomologation of Boronic Esters with Organolithium Compounds: A Computational Assessment of Mechanism
Homologation of Boronic Esters with Organolithium Compounds: A Computational Assessment of Mechanism Stéphanie Essafi,*,1 Simone Tomasi, 2 Varinder K. Aggarwal, 1 Jeremy Harvey*,1 1 School of Chemistry,
More informationThis is a repository copy of Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H Ar.
This is a repository copy of Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H Ar. White Rose Research Online URL for this paper: http://eprints.whiterose.ac.uk/91865/
More informationDr. Ioannis Kerkines Publication list
Dr. Ioannis Kerkines Publication list (Last updated: November 22, 2013) A. B.Sc. Thesis 1. Badger s Rule, Department of Chemistry, National and Kapodistrian University of Athens, Greece (Advisor: A. Mavridis)
More informationTensor network factorization and tailored coupled cluster method in quantum chemistry
Tensor network factorization and tailored coupled cluster method in quantum chemistry Örs Legeza Strongly Correlated Systems Lendület Research Group Wigner Research Centre for Physics, Hungarian Academy
More informationSolution of the Electronic Schrödinger Equation. Using Basis Sets to Solve the Electronic Schrödinger Equation with Electron Correlation
Solution of the Electronic Schrödinger Equation Using Basis Sets to Solve the Electronic Schrödinger Equation with Electron Correlation Errors in HF Predictions: Binding Energies D e (kcal/mol) HF Expt
More informationSecond-order Møller Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory
PAPER www.rsc.org/pccp Physical Chemistry Chemical Physics Second-order Møller Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory Pål Dahle, ab Trygve
More informationBootstrap metody II Kernelové Odhady Hustot
Bootstrap metody II Kernelové Odhady Hustot Mgr. Rudolf B. Blažek, Ph.D. prof. RNDr. Roman Kotecký, DrSc. Katedra počítačových systémů Katedra teoretické informatiky Fakulta informačních technologií České
More informationSome Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions
This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. pubs.acs.org/jctc Some
More information6. Arthur Adamson Postdoctoral Recognition Award, University of Southern California
Kaushik D. Nanda Address: SSC-401C, University of Southern California, Los Angeles, CA 90089-0482 Email: kaushikdnanda@gmail.com; Phone: 408-406-0690 (Cell) EDUCATION AND DEGREES Ph.D. in Chemistry (2013)
More informationConvergence properties of the coupled-cluster method: the accurate calculation of molecular properties for light systems
1 Convergence properties of the coupled-cluster method: the accurate calculation of molecular properties for light systems T. Helgaker Centre for Theoretical and Computational Chemistry, Department of
More informationSupplementary information
Matthias Heger, Tina Scharge, and Martin A. Suhm Institute of Physical Chemistry, Georg-August-Universität, Tammannstraße 6, 37077 Göttingen, Germany. E-mail: msuhm@gwdg.de Current address: Gesellschaft
More informationSupplementary Information for Theoretical. determination of adsorption and ionisation. energies of polycyclic aromatic hydrocarbons
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supplementary Information for Theoretical determination of adsorption and ionisation
More informationAssessment of range-separated time-dependent density-functional theory for calculating C 6 dispersion coefficients
1/10 Assessment of range-separated time-dependent density-functional theory for calculating C 6 dispersion coefficients Julien Toulouse 1,2, Elisa Rebolini 1, Tim Gould 3, John F. Dobson 3, Prasenjit Seal
More informationCalculation of Reaction Rates for Hydrogen Abstraction by the Hydroperoxyl Radical from C1 through C4 Hydrocarbons
Calculation of Reaction Rates for Hydrogen Abstraction by the Hydroperoxyl Radical from C1 through C4 Hydrocarbons Jorge Aguilera-Iparraguirre *,1, Henry J. Curran 2, Wim Klopper 1, John M. Simmie 2 1
More informationSupplementary information
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2018 Supplementary information Computational Methodology The def2-tzpp basis set 1 (obtained from the
More informationDotazník komplexného hodnotenia pracovníka. 1) Vedecké výstupy pracovníka vedecké publikácie, monografie, kapitoly v monografiách (ich zoznam)
Dotazník komplexného hodnotenia pracovníka Meno a priezvisko, tituly: RNDr. Marián Sedlák, DrSc. Pracovné zaradenie (VVP, SVP, VP, VTP): VVP 1) Vedecké výstupy pracovníka vedecké publikácie, monografie,
More informationIntegrated devices for quantum information with polarization encoded qubits
Integrated devices for quantum information with polarization encoded qubits Dottorato in Fisica XXV ciclo Linda Sansoni Supervisors: Prof. Paolo Mataloni, Dr. Fabio Sciarrino http:\\quantumoptics.phys.uniroma1.it
More informationPredictive Computing for Solids and Liquids
Predictive Computing for Solids and Liquids So Hirata Department of Chemistry May 214 Blue Waters Symposium 1 Schrödinger equation for a water molecule 1-particle, 3-dimensional partial differential equation
More informationHighly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-ζ basis sets
Title Highly accurate (R12) and (F12) optical response properties using standard triple-ζ basis sets Author(s) Yang, Jun; Hättig, Christof Citation Journal of Chemical Physics, 2009, v. 131, n. 7 Issued
More informationMarek Pederzoli J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i.,
Supplementary Material: A New Approach to Molecular Dynamics with Non-adiabatic and Spin-orbit Effects with Applications to QM/MM Simulations of Thiophene and Selenophene Marek Pederzoli J. Heyrovský Institute
More informationThe cc-pv5z-f12 basis set: reaching the basis set. limit in explicitly correlated calculations
The cc-pv5z-f12 basis set: reaching the basis set limit in explicitly correlated calculations Kirk A. Peterson,* a Manoj K. Kesharwani, b and Jan M.L. Martin* b (a) Department of Chemistry, Washington
More informationIsrael. FAX: Australia 6009, Australia
The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit 1 Manoj K. Kesharwani, a Amir Karton, b Nitai Sylvetsky, a and Jan M.L. Martin a,* (a)
More informationProfessional Experience
Dr. Christopher F. Eldred AIRSEA, Laboratoire Jean Kuntzmann (LJK) (+33) 07 85 32 70 28 Université de Grenoble Alpes 5 Rue Jules Ferry chris.eldred@gmail.com Grenoble, France 38100 Professional Experience
More informationOrbital dependent correlation potentials in ab initio density functional theory
Orbital dependent correlation potentials in ab initio density functional theory noniterative - one step - calculations Ireneusz Grabowski Institute of Physics Nicolaus Copernicus University Toruń, Poland
More informationUndergraduate June 2001, Ankara University Faculty of Engineering Department of Physics Engineering
CV Name-Surname: Özgür AÇIK Birth Date: 11-11-1978 Adress: Ankara University, Faculty of Sciences, Department of Physics, 06100 Tandoğan, Ankara Tel: 0312-212 67 20 (Int:1529) e-mail: ozacik@science.ankara.edu.tr
More informationThermochemistry of icosahedral closo-dicarboranes: A composite ab initio quantum-chemical perspective
Thermochemistry of icosahedral closo-dicarboranes: A composite ab initio quantum-chemical perspective Farzaneh Sarrami, Li-Juan Yu, and Amir Karton * School of Chemistry and Biochemistry, The University
More informationThe orbital-specific virtual local triples correction: OSV-L(T)
The orbital-specific virtual local triples correction: OSV-L(T) Martin Schütz, Jun Yang, Garnet Kin-Lic Chan, Frederick R. Manby, and Hans-Joachim Werner Citation: The Journal of Chemical Physics 138,
More informationExperience Research Associate Penn State University
Contact Information 203 McAllister Building Department of Mathematics The Pennsylvania State University State College, PA E-mail: linama@psu.edu Experience Research Associate Penn State University Aug
More informationCARTOGRAPHIC SOCIETY OF THE SLOVAK REPUBLIC ACTIVITIES National Report for the 15 th General Assembly of the ICA
CARTOGRAPHIC SOCIETY OF THE SLOVAK REPUBLIC ACTIVITIES 2007-2011 National Report for the 15 th General Assembly of the ICA Bratislava 2011 CARTOGRAPHIC SOCIETY OF THE SLOVAK REPUBLIC CARTOGRAPHIC SOCIETY
More informationCoupled-Cluster Perturbative Triples for Bond Breaking
Coupled-Cluster Perturbative Triples for Bond Breaking Andrew G. Taube and Rodney J. Bartlett Quantum Theory Project University of Florida INT CC Meeting Seattle July 8, 2008 Why does chemistry need triples?
More informationCombining the Transcorrelated method with Full. Configuration Interaction Quantum Monte Carlo: application to the homogeneous electron gas
Combining the Transcorrelated method with Full arxiv:1712.07524v4 [physics.comp-ph] 13 Feb 2018 Configuration Interaction Quantum Monte Carlo: application to the homogeneous electron gas Hongjun Luo, and
More informationChung-Yao Chao Fellowship Interview. Marco Grassi
Chung-Yao Chao Fellowship Interview Marco Grassi Résumé Coming from an High Energy Physics Background (CMS at LHC) 2009-2013 PhD at Sapienza Univ (Rome) & CERN Measurement of the Standard Model Higgs Boson
More informationGrégory Schehr. Citizenship : French Date of birth : March 29, First class Junior Scientist (CR1) at CNRS in Theoretical Physics.
Curriculum Vitae Grégory Schehr Citizenship : French Date of birth : March 29, 1977 Current position First class Junior Scientist (CR1) at CNRS in Theoretical Physics. Professional address Laboratoire
More informationSuriyanarayanan Vaikuntanathan
Assistant Professor University of Chicago Suriyanarayanan Vaikuntanathan Google Scholar citations: http://scholar.google.com/citations?user=qws4178aaaaj Personal Information Address Department of Chemistry
More informationApproximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules
JOURNAL OF CHEMICAL PHYSICS VOLUME 113, NUMBER 18 8 NOVEMBER 2000 Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules
More informationKAITLIN R. MOORE. University of Michigan Applied Physics Program
Last Updated: Nov-16 KAITLIN R. MOORE kaimoore@umich.edu University of Michigan Applied Physics Program EDUCATION University of Michigan, Ann Arbor, MI Matriculated Sep. 2011 PhD Candidate, Applied Physics
More informationFull configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods
JOURNAL OF CHEMICAL PHYSICS VOLUME 118, NUMBER 4 22 JANUARY 2003 Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods
More informationCurriculum Vitae. In October 1999, after cum laude graduation from I Liceum Ogólnokształcace in Jastrzebie
Curriculum Vitae In October 1999, after cum laude graduation from I Liceum Ogólnokształcace in Jastrzebie Zdrój I started chemistry studies at the University of Wrocław. Right from the beginning I chose
More informationarxiv:physics/ v1 [physics.chem-ph] 15 Aug 2006
The lowest singlet-triplet excitation energy of BN: a converged coupled cluster perspective Amir Karton and Jan M. L. Martin Department of Organic Chemistry, Weizmann arxiv:physics/0608154v1 [physics.chem-ph]
More informationIf you are looking for a book The Physics of Ionized Gases: 22nd Summer School and International Symposium on the Physics of Ionized Gases.
The Physics Of Ionized Gases: 22nd Summer School And International Symposium On The Physics Of Ionized Gases. Invited Lectures, Topical Invited... / Atomic, Molecular, Chemical Physics) READ ONLINE If
More informationRealization of Finite-Size Continuous-Variable Quantum Key Distribution based on Einstein-Podolsky-Rosen Entangled Light
T. Eberle 1, V. Händchen 1, F. Furrer 2, T. Franz 3, J. Duhme 3, R.F. Werner 3, R. Schnabel 1 Realization of Finite-Size Continuous-Variable Quantum Key Distribution based on Einstein-Podolsky-Rosen Entangled
More informationTheoretical and Computational Studies of Interstellar C2nH and SiC2m+1H. Ryan Fortenberry
Theoretical and Computational Studies of Interstellar C2nH and SiC2m+1H Ryan Fortenberry 1 Introduction Astrobiology Pillars of Creation Titan Interstellar Spectra DIBs 1.0 SiC3H Comparison Spectrum 0.8
More informationExchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride. Dimer. Philip Straughn
Exchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride Dimer Philip Straughn Abstract Charge transfer between Na and Cl ions is an important problem in physical chemistry. However,
More informationSupporting Information for
Supporting Information for Carbon-Bridged Phenylene-Vinylenes: On the Common Diradicaloid Origin of Their Photonic and Chemical Properties Rafael C. González-Cano, a Simone di Motta, b Xiaozhang Zhu, c,
More information17. Computational Chemistry Research Unit
17. Computational Chemistry Research Unit 17.1. Unit members Kimihiko Hirao (Unit Leader) Jong-Won Song (Research Scientist) Rahul Kar (Postdoctoral Researcher) Takao Tsuneda (Senior Visiting Scientist)
More informationarxiv: v1 [cond-mat.str-el] 17 Aug 2016
arxiv:1608.04901v1 [cond-mat.str-el] 17 Aug 2016 Evolutionary algorithm based configuration interaction approach Rahul Chakraborty 1 1, a) and Debashree Ghosh Physical and Materials Chemistry Division,
More informationDensity-Fitting Approximations to the Electron Repulsion Integrals
Density-Fitting Approximations to the Electron Repulsion Integrals C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology Created on 19 July 2010 Here we will follow some
More information7/29/2014. Electronic Structure. Electrons in Momentum Space. Electron Density Matrices FKF FKF. Ulrich Wedig
Electron Density Matrices Density matrices Γ, an alternative to the wavefunction Ψ, for the description of a quantum system Electronic Structure The N-particle density matrix Electrons in Momentum Space
More informationTrygve Helgaker Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway
JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBER 14 8 OCTOBER 2004 ARTICLES A closed-shell coupled-cluster treatment of the Breit Pauli first-order relativistic energy correction Sonia Coriani Dipartimento
More informationSuriyanarayanan Vaikuntanathan
Suriyanarayanan Vaikuntanathan Postdoctoral Fellow svaikunt@berkeley.edu University of California, Berkeley 240-274-3192 Google Scholar citations: http://scholar.google.com/citations?user=qws4178aaaaj
More informationAtom-molecule molecule collisions in spin-polarized polarized alkalis: potential energy surfaces and quantum dynamics
Atom-molecule molecule collisions in spin-polarized polarized alkalis: potential energy surfaces and quantum dynamics Pavel Soldán, Marko T. Cvitaš and Jeremy M. Hutson University of Durham with Jean-Michel
More informationCurriculum vitae. Personal details: Working experience: Working expertise: Outputs: Awards
Curriculum vitae Personal details: Name: Msc. Sobolciak Patrik, PhD. Date of birth: 17 th May 1984 Address: Qatar University Center for Advanced Materials P.O. Box: 2713 Doha-Qatar Mobile: +974 5596 2378
More informationBachelor of Science in Chemistry
Bachelor of Science in Chemistry 1 Bachelor of Science in Chemistry Program Curriculum 120 credits DSU General Education Requirements All DSU General Education requirements must be fulfilled. A previously
More informationElectron Correlation - Methods beyond Hartree-Fock
Electron Correlation - Methods beyond Hartree-Fock how to approach chemical accuracy Alexander A. Auer Max-Planck-Institute for Chemical Energy Conversion, Mülheim September 4, 2014 MMER Summerschool 2014
More informationRaffaele Borrelli. Assistant Professor Department of Agricultural, Forestry and Food Science, University of Torino.
Raffaele Borrelli Personal Data First name: Raffaele Last name: Borrelli Born: April, 17 th 1976 in Napoli (Italy) Nationality: Italian Languages: Italian (mother language), English (fluent), German (Intermediate)
More informationHighly Accurate Ab Initio Computation of Thermochemical Data
Chapter 1 Highly Accurate Ab Initio Computation of Thermochemical Data Trygve Helgaker Department of Chemistry, University of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo, Norway Wim Klopper and Asger Halkier
More informationAdvanced Electronic Structure Theory Density functional theory. Dr Fred Manby
Advanced Electronic Structure Theory Density functional theory Dr Fred Manby fred.manby@bris.ac.uk http://www.chm.bris.ac.uk/pt/manby/ Course overview This is a course about density functional theory (DFT)
More informationCurriculum Vitae. 1. Bachelor of Science (Physics Hons.) in 1989 from St.Stephen s College, University of Delhi, Delhi (with 83.33% marks).
Personal Details Curriculum Vitae Name : MAMTA Nationality : INDIAN Marital Status : MARRIED Address (Official) : DEPARTMENT OF PHYSICS AND ELECTRONICS, S.G.T.B. KHALSA COLLEGE, UNIVERSITY OF DELHI CAMPUS,
More informationCurriculum Vitae. Reader-F: Institute of Physics, Bhubaneswar (Oct till date)
Curriculum Vitae Employment Reader-F: Institute of Physics, Bhubaneswar (Oct 2015 - till date) Fellow: Deutsches Elektronen-Synchrotron - DESY, Hamburg, Germany (Feb 2014 - Oct 2015) Post-doc: Institute
More informationCurriculum vitae Maarten Van den Nest
Curriculum vitae Maarten Van den Nest August 28, 2009 1 Personal data and contact details Date of birth: December 10th, 1978 Place of birth: Aalst, Belgium Nationality: Belgian Office address: Max-Planck-Institut
More informationCurriculum Vitae Madalina Boca
Curriculum Vitae Madalina Boca PERSONAL DATA Last Name: BOCA First Name: MADALINA Address: University of Bucharest, Department of Physics P.O. Box MG-11, Magurele, 077125 Romania e-mail: madalina.boca@g.unibuc.ro,
More informationRÉSUMÉ LIC. JUAN E. PERALTA
RÉSUMÉ LIC. JUAN E. PERALTA PHYSICS DEPARTMENT, FCEYN UBA CIUDAD UNIVERSITARIA PAB. 1 BUENOS AIRES 1428, ARGENTINA EMAIL: juanp@df.uba.ar OCTOBER 2001 PERSONAL DATA Date of Birth April 29, 1971 Nationality
More informationGrégory Schehr. Citizenship : French Date of birth : March 29, Senior Researcher (DR2) at CNRS in Theoretical Physics.
Curriculum Vitae Grégory Schehr Citizenship : French Date of birth : March 29, 1977 Current position Senior Researcher (DR2) at CNRS in Theoretical Physics. Professional address Laboratoire de Physique
More informationCurriculum Vitae Master Graduate School of Pharmaceutical Sciences, The University of Tokyo Under the supervision of Prof.
Curriculum Vitae Masahiro Kojima( 小島正寛 ) Assistant Professor (Prof. Shigeki Matsunaga group) Laboratory of Synthetic and Industrial Chemistry Faculty of Pharmaceutical Sciences, Hokkaido University Kita-12
More informationarxiv: v1 [astro-ph.ga] 17 Jul 2015
On partition function in Astronomy & Astrophysics M.K. Sharma 1, Monika Sharma 1 and Suresh Chandra 2,3 1 School of Studies in Physics, Jiwaji University, Gwalior 474 011 (M.P.), India arxiv:1507.04890v1
More informationExtrapolation of Atomic Natural Orbitals of basis set to complete basis set limit
Extrapolation of Atomic Natural Orbitals of basis set to complete basis set limit Jaroslav Granatier Institute of Physical Chemistry and Chemical Physisc, Slovak University of Technology in Bratislava,
More informationGAMINGRE 8/1/ of 7
FYE 09/30/92 JULY 92 0.00 254,550.00 0.00 0 0 0 0 0 0 0 0 0 254,550.00 0.00 0.00 0.00 0.00 254,550.00 AUG 10,616,710.31 5,299.95 845,656.83 84,565.68 61,084.86 23,480.82 339,734.73 135,893.89 67,946.95
More informationarxiv: v1 [physics.chem-ph] 29 Sep 2014
A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions David S. Hollman,, 2 Henry F. Schaefer, and Edward F. Valeev 2 ) Center for Computational
More informationSummary of the Ph.D. Thesis by. Edit Farkas
Budapest University of Technology and Economics, Department of Physical Chemistry Summary of the Ph.D. Thesis by Edit Farkas KINETIC STUDIES OF SELECTED ELEMENTARY REAC- TIONS OF ACETONE AND THE ACETONYL
More informationThe Nuclear Many Body Problem Lecture 4. Coupled Cluster theory and its application to medium sized nuclei.
The Nuclear Many Body Problem Lecture 4 Coupled Cluster theory and its application to medium sized nuclei. Extending the Ab Initio program beyond the lightest nuclei. Need a theory which scales softly
More informationarxiv:cond-mat/ v2 [cond-mat.other] 21 Nov 2005
arxiv:cond-mat/0408243v2 [cond-mat.other] 21 Nov 2005 Basis set convergence in extended systems: infinite hydrogen fluoride and hydrogen chloride chains Christian Buth, Beate Paulus Max-Planck-Institut
More informationLECTURE #1: FOURTH AGE OF QUANTUM CHEMISTRY: MOLECULES IN MOTION
LECTURE #1: FOURTH AGE OF QUANTUM CHEMISTRY: MOLECULES IN MOTION Attila G. Császár Laboratory of Molecular Structure and Dynamics Department of Physical Chemistry Institute of Chemistry Eötvös University
More informationMarios Mattheakis (Matthaiakis)
Marios Mattheakis (Matthaiakis) August, 2017 School of Engineering and Applied Sciences Harvard University Email: mariosmat@g.harvard.edu scholar.harvard.edu/marios matthaiakis Education Postdoctoral in
More informationBasis set convergence in extended systems: infinite hydrogen fluoride and hydrogen chloride chains
Chemical Physics Letters 398 (2004) 44 49 www.elsevier.com/locate/cplett Basis set convergence in extended systems: infinite hydrogen fluoride and hydrogen chloride chains Christian Buth *, Beate Paulus
More informationQuantum entanglement and its detection with few measurements
Quantum entanglement and its detection with few measurements Géza Tóth ICFO, Barcelona Universidad Complutense, 21 November 2007 1 / 32 Outline 1 Introduction 2 Bipartite quantum entanglement 3 Many-body
More informationMethods for Treating Electron Correlation CHEM 430
Methods for Treating Electron Correlation CHEM 430 Electron Correlation Energy in the Hartree-Fock approximation, each electron sees the average density of all of the other electrons two electrons cannot
More informationAvailable online at WSN 89 (2017) EISSN
Available online at www.worldscientificnews.com WSN 89 (2017) 64-70 EISSN 2392-2192 L-state analytical solution of the Klein-Gordon equation with position dependent mass using modified Deng-Fan plus exponential
More informationDr. Arick Shao. Webpage:
Dr. Arick Shao E-mail: a.shao@qmul.ac.uk Webpage: http://www.maths.qmul.ac.uk/~shao/ Employment Senior Lecturer: Queen Mary University of London, 2018 present Lecturer: Queen Mary University of London,
More informationApplications of Newly Developed spdsmcps for First-Row Transition Metal Atoms
1st WSEAS Int. Conf. on COMPUTATIONAL CHEMISTRY, Cairo, Egypt, December 29-31, 2007 14 Applications of Newly Developed spdsmcps for First-Row Transition Metal Atoms E. MIYOSHI, 1 Y. OSANAI, 2 M. S. MON,
More informationUnderstanding the Reactivity Bottleneck in the Spinforbidden Reaction FeO + + H 2 Fe + + H 2 O.
Understanding the Reactivity Bottleneck in the Spinforbidden Reaction FeO + + H 2 Fe + + H 2 O. Jeremy N. Harvey* and David P. Tew School of Chemistry and Centre for Computational Chemistry, University
More informationAb initio treatment of electron correlations in polymers: Lithium hydride
JOURNAL OF CHEMICAL PHYSICS VOLUME 112, NUMBER 10 8 MARCH 2000 Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer Ayjamal Abdurahman a) Max-Planck-Institut
More informationCHEMISTRY MAJOR ADVISING SHEET
Name Graduation Date CHEMISTRY MAJOR ADVISING SHEET NEWMAN STUDIES PROGRAM (NSP) REQUIREMENTS Skills Level COMM 1013 Oral Communication ENGL 1003 College Writing 1 ENGL 1013 College Writing 2 IT 1013 Information
More informationENGINE SERIAL NUMBERS
ENGINE SERIAL NUMBERS The engine number was also the serial number of the car. Engines were numbered when they were completed, and for the most part went into a chassis within a day or so. However, some
More information4 October - 8 October 2010: Report on the article entitled R12 Methods in Explicitly correlated Molecular electronic structure Theory
Ohio University Department of Mathematics 1 Journal of Magagula Vusi Mpendulo: Fall 2010-2011 Magagula Vusi Mpendulo 4 October - 8 October 2010: Report on the article entitled R12 Methods in Explicitly
More informationInteraction between antiprotonic helium ion and He atom: Potential Energy Surface
Interaction between antiprotonic helium ion and He atom: Potential Energy Surface S.N. Yudin 1, I.V. Bodrenko 2, and G.Ya. Korenman 1 1 D.V.Skobeltsyn Institute of Nuclear Physics, M.V. Lomonosov Moscow
More informationGreek state scholarship for phd studies ( ), first prize in written examinations.
Christos Sourdis Date and place of birth: 23-09-1978, Athens, Marital status: Married to Dimitra Antonopoulou. Military service: 35th Rangers Unit, Greek special forces, Cyprus, 2009-2010. Honored by an
More informationCURRICULUM VITAE. Develop and explore the different type of nanostructures of TiO 2 and utilizing these structures in fundamental research.
P a g e 1 CURRICULUM VITAE Dr. PARTHA ROY Assisstant Professor Department of Chemistry School of Chemical Science and Phermacy Central University of Rajasthan NH-8 Bandarsindri, Kishangarh-305817, Rajasthan
More informationMOLPRO. Users Manual Version
MOLPRO Users Manual Version 2010.1 H.-J. Werner Institut für Theoretische Chemie Universität Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart Federal Republic of Germany P. J. Knowles School of Chemistry
More informationCalculation of Potential Energy Curves of Excited States of Molecular Hydrogen by Multi-Reference Configuration-interaction Method
Calculation of PECs of Excited States of H 2 by MRCI Bull. Korean Chem. Soc. 203, Vol. 34, No. 6 77 http://dx.doi.org/0.502/bkcs.203.34.6.77 Calculation of Potential Energy Curves of Excited States of
More informationUptake of OH radical to aqueous aerosol: a computational study
Uptake of OH radical to aqueous aerosol: a computational study Grigory Andreev Karpov Institute of Physical Chemistry 10 Vorontsovo pole, Moscow, 105064, Russia Institute of Physical Chemistry and Electrochemistry
More informationZáklady teorie front II
Základy teorie front II Aplikace Poissonova procesu v teorii front Mgr. Rudolf B. Blažek, Ph.D. prof. RNDr. Roman Kotecký, DrSc. Katedra počítačových systémů Katedra teoretické informatiky Fakulta informačních
More informationEstimating Risk of Failure of Engineering Structures using Predictive Likelihood
Dublin Institute of Technology ARROW@DIT Conference papers School of Civil and Structural Engineering 2006-1 Estimating Risk of Failure of Engineering Structures using Predictive Likelihood Colin C. Caprani
More informationLife Cycle of Convective Systems over Western Colombia
Life Cycle of Convective Systems over Western Colombia Meiry Sakamoto Uiversidade de São Paulo, São Paulo, Brazil Colombia Life Cycle of Convective Systems over Western Colombia Convective System (CS)
More informationThe First Cobalt Single-Molecule Magnet
The First Cobalt Single-Molecule Magnet En-Che Yang and David N Hendrickson Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, CA 92037, USA Wolfgang Wernsdorfer
More informationTransactions of the VŠB Technical University of Ostrava Civil Engineering Series, No. 2, Vol. 15, 2015 paper #16. Jozef MELCER 1
1.11/tvsb-1-16 Transactions of the VŠB Technical University of Ostrava Civil Engineering Series, No., Vol. 1, 1 paper #16 Jozef MELCER 1 INFLUENCE OF DAMPING ON FRF OF VEHICLE COMPUTING MODEL Abstract
More information