Theoretical chemistry local hotlist

Index

Education
libraries
Online Journals
Publishers
Other Theoretical Chemistry Groups
More Theoretical Chemistry
Databases
Climate
Organisations and foundations
Travel
Quantum chemistry program packages
Quantum dynamics program packages
Other program packages
Conferences
Summer Schools, master programs
Computer related stuff
Conversion of atomic units
The second quantum revolution
Manuals
Mailing lists FNWI, IMM, etc
Stichting IT Projecten
Finance & Control
Reisaanvraag en declaratie formulieren
IMM Forms for PhD students
www.radboudnet.nl/declareren
www.ris.ru.nl (Publiceren datasets)
bass.ru.nl
Restaurant FNWI

Education links

BLOGS

Franklin Feng Tao
Lemeshko
Open science (Dan Gezelter)
EveryWhereChemistry (Rigoberto Hernandez)
Nano blog

Libraries

Library of the university of Nijmegen
- Advanced search
- RUQuest
- Picarta (status IBL aanvragen onder "mijn profiel")
apps.webofknowledge.com
Find doi
Scitation.aip.org

Open Journals, archives

Natural Sciences (Wiley, open access, press release)
Quantum journal
Browse arXiv by year & month
arXiv (Authority Records)
DOAJ Directory of Open Access Journals
www.ru.nl/openscience (includes a list of predatory journals)
New Journal of Physics
Frontiers in Physical Chemistry and Chemical Physics
Journal of Modern Physics
Nano, brief reports and reviews
ChemRxiv, preprints
C2W International
Old issues of Annalen der Physik, digitized by the library of France

Online Journals

Publishers

Theoretical Chemistry and Chemical Physics groups

Molecular scattering groups in the UK
Jérôme Loreau (Leuven)
Brianna Heazlewood (Oxford)
Theoretical Chemistry Group Heidelberg
Miskhail Lemeshko (Austria)
Laura K. McKemmish (University of New South Wales)
Ramon Hernandez
Kaestner, Stuttgart
Robert van Leeuwen (Jyväskylä, Finland)
Andrew J. Alexander (Edinburgh, UK)
Claire Vallance (Oxford, UK)
Anthony Meijer (Sheffield, UK)
Max Born Institute (Marc Vrakking)
Women in theoretical and computational chemistry
Leo Meerts
Theoretische chemie Wuppertal
Stefan Willitsch (Basel, ultracold molecular ions)
Pavanello @ Rutgers
Steven Hoekstra (KVI)
Johannes Neugebauer (Müenster)
Comutational Physics and Chemistry (UvA)
Computational Materials Science (UT)
Computational Biophysics (W. Briels)
Christoph Meier (Universite Paul Sabatier)
Theoretical and Computational Chemistry (Xi Chu)
Warsaw group
CWI, Stacey Jeffery, Bastiaan Braams
Theoretische Chemie Bonn (S. Peyerimhoff)
Theoretische Chemie München (W. Domcke)
Leiden Observatory, Department of Astronomy (Ewine van Dishoeck)
Jeremy M. Hutson Group (Durham)
Miller Group (UCBerkeley)
Saykally Group (UCBerkeley)
Anthony Stone (Cambridge, UK)
David Manolopoulos (Oxford, UK)
Herschel Rabitz (Princeton)
Balakrishnan (University of Nevada)
Sean Smith, University of Queensland
Jonathan Tennyson (University College London), European task force laboratory astrophycis
Don Truhlar Group (Mineapolis, Minnesota)
Bochum
Dan Gezelter (Notre Dame)

Experimental groups

Gil Alexandrowicz (Swansea)

Cold and ultracold molecules groups, experiments

Bas van de Meerakker
Florian Schreck
Rene Gerritsma (UVA, Amsterdam)
Gerard Meijer (FHI, Berlin)
- Jesús Pérez Ríos
- Stefan Truppe
Max Planck Institute of Quantum Optics
- Ignacio Cirac
- Xinyu Luo
Silke Ospelkaus (Hannover)
Simon Cornish (Durham)
Martin Zwierlein (MIT)
Kang-Kuen Ni (Harvard)
John Doyle (Harvard)
Tanya Zelevinsky (Cobumbia University, New York)
Wes Campbell (UCLA)
Yun Ye (JILA)
Heather Lewandowski (JILA)
Dajun Wang (Hong Kong)

More (Theoretical) Chemistry

Mark Tuckerman
Quantemol.com, R-matrix code
ACMM (Amsterdam center for multiscale modeling)
Van Voorhis (vdW DFT)
Theonet II
Rotational energy levels by Jon T. Hougen

Databases

Molecular line list (Peter Bernath)
The Diatomic Molecular Spectroscopy Database
Materialsmodeling, Atoms under pressure
Pseudopotentials Stuttgart/Cologne group (Hermann Stoll)
SPLAT
Atomic Molecular Data Services (International Atomic Energy Agency)
CCP6 publications, software (A+BC, AB+CD, molscat, bound), etc
Diatomics bibliography, description (Bas Braams) ORCID (Open Researcher and Contributor ID)
The UMIST Database for Astrochemistry (UDFA)
The KIDA KInetic Database for Astrochemistry
NIST Chemical kinetics database
Handbook of Chemistry and Physics (see also www.ru.nl/ubn)
FNWI-medewerkers archive
QCLDB2 (Quantum Chemistry Literature Database)
Wikipedia The free encyclopedia
Character Tables
More symmetry stuff
Gaussian basis set library
- EMSL basis set exchange
- European mirror
LIFBASE database and spectral simulation program for diatomic molecules.
Harvard Smithsonian Astrophysics Lab
National Institute of Standards, Chemistry webbook
National Institute of Standards,Physical constants
NIST atomic spectra database
Teletekst
Telefoongids
Dictionaries

Climate(1.5x,2.5x,3.5?,4†)

TROPOMI (sattelite data)
The Discovery of Global Warming (history.aip.org, April 2022)
Carbon dioxide Mauna Loa, Hawaii (April 2022: 420.23 ppm)
Skepticalscience.com
insideclimatenews.org
Fracking causes massive increase in methane emissions, the guardian April 2022: > 1910 ppb
2020 UN emission figures
Global temperature record.svg
DOAS tutorial (Bremen)
envirodatagov.org
NASA climate scientific consensus
19january2017snapshot.epa.gov
Subsidies

Organisations and foundations

Horizon2020
The Guild
Research professional, funding info
Netherlands eScience center
Huygens Scholarships
www.chemjobs.net (chemistry jobs vacancies)
SURFsara, filesender
HPC-EUROPA Transnational access
FOM (Stichting voor Fundamenteel Onderzoek der Materie).
- AMOLF (Institute for Atomic and Molecular Physics).
- Rijnhuizen
KNAW (Koninklijke Nederlandse Academie van Wetenschappen).
NWO (Nederlandse Organisatie voor Wetenschappelijk Onderzoek).
- Funding opportunities
- NWO Acknowledgement howto
- NWO open-access
- CW (Chemische Wetenschappen)
- NCF (Stichting Nationale Computer Faciliteiten).
Nederlandse Onderzoeks Databank

Travel

Carbon offset Gold Standard
Dollar-Euro exchange rate
Tripplanner
Wetter online (radar)
Radarbeeld.nl
Buienradar.nl
www.oanda.com (USD-EURO conversion)
GWK koerslijsten
Plan of science buildings Nijmegen
ANWB routeplanner
Auto Lease Holland routeplanner, stratengids
Leaseplan routeplanner
Yahoo maps (USA/Canada)
Maps Europe (Michelin)
Cheaptickets.com
kayak.com
orbitz.com
Vliegtarieven.nl
vliegtickets.tv (more destinations)
ATP (vliegtickets)
NS Reisinfo
9292ov.nl OV reisplanner
Travelocity (flight reservations etc.)
USA visa waiver program
ESTA Electronic system for Travel Authorization (USA)
smoke

Quantum chemistry program packages

Dirac program
OpenMoscas
MRCC ( Mihály Kállay,TU Budapest)
Libxc
iRASPA
MOLPRO
- Pseudo potentials
NWCHEM
Dalton Quantum Chemistry Program
Columbus
PSI4 ab initio quantum chemistry package PSI4 lab exercises
ORCA, input library
GAMESS-UK
CADPAC
Coupled-Cluster tehniques for Computation Chemistry (Stanton, Gauss, Szalay)
Gaussian basis set library European mirror of Environmental Molecular Sciences Laboratory (EMSL)
TURBOMOL(Reinhart Ahlrichs)
Open shell potential energy surfaces (Anna Krylov)
GAUSSIAN
Jmol
Linux, Python, and other tutorials on guru99.com, [Compilers/linkers/loaders]

Quantum dynamics program packages

ABC code for atom-diatom reactive scattering
MKMCXX, C++ program for constructing microkinetic models
vibca.for
Scientific Computing Department
- DL_POLY
PROSPE: Programs for ROtational SPEctroscopy
Heidelberg MCTDH package
HIBRIDON (Millard Alexander)
MOLSCAT (Jeremy Hutson)
Diatomic Honl-London factor computer program
Open MM
Linux4chemistry
PQS (parallel quantum solutions)
Wavepacket
GAP - Groups, Algorithms, Programming
RKR, Franck-Condon, etc. by Robert J. Le Roy, University of Waterloo
quantemol (Electron-molecule)
Fitting Diatomic spectra (Robert J. Le Roy)
Computational Chemistry Software
Computer Physics Communications (program library)
DynaSo, time-dependent dynamics package by Tong Peng, Donghui Zhang, John Zhang.
gOpenMol (visualisation program by L.Laaksonen) and manual by Scott L. Anderson
Orient (Anthony Stone, Cambridge, UK)
QCPE

Other program packages

craiyon
NETLIB
SCILAB (Free alternative for Matlab)
NIST Guide to Available Mathematical Software
Engauge-digitizer (extract data from pdf figure)

Conferences

DAN II meeting (Leiden, November 28, 2018)
EUCMOS - European congress on molecular spectroscopy
16th Interantional Congress of Quantum Chemistry (June 18-23, 2018, Menton, France)
Cold and Controlled Molecules (Centro Stefano Franscini in Switzerland)
International Symposium on Free Radicals
AMO Lunteren
Sectie Atoom-, Molecuul-, en Optische fysica, Nederlandse Natuurkundige Vereniging
ACS meetings
CECAM Workshops
Gordon Conferences
mathematics and computer science conferences
Royal Society of Chemistry (RSC) conferences
Faraday discussions
Telluride
International Workshop on Ultrafast Chemical Physics & Physical Chemistry UCP2011 (14-16 December 2011, University of Strathclyde in Glasgow, UK)
CHAINS 2011 (28-30 November 2011, Maarssen, Netherlands)
European Conference on Laboratory Astrophysics (Paris, France, September 26-30)
Joop (Oudega, Friesland, The Netherlands, September 23-24)
COMET (Oxford, 11-16 Sept, 2011)
Negative ions and molecules in astrophysics
Quantum Reactive Scattering (New Mexico, July 17-21, 2011)
WATOC2011(Santiago de Compostela, Spain, July 17-22, 2011)
Dynamics of Molecular Collisions Conference 2011 (Snowbird, Utah, 10-15 July, 2011)
DAMOP 2011 (Atlanta, Georgia, June 13-17)
The Molecular Universe (Toledo, Spain, May 30 - June 3, 2011)
ICOLS Student Workshop 2011 (May 30 - June 3, Hannover
Workshop Astrochemistry
Astrochemistry meeting (Eindhoven, 5-7 Jan 2011)
Intermolecular Interactions: New Challenges for ab initio Theory (Telluride, CO, 9-13 aug 2010)
Damop 2010(Houston, TX, 25-29 May, 2010)
17th Canadian Symposium on Theoretical Chemistry
Tenth International Conference on Computational Scienc (Amsterdam, May 31 - June 2, 2010)
Spectroscopy & Theory, Crystallography & Structural Research, Macromolecules, Chemistry of the Solid State & Materials Science, and Liquids & Interfaces (Veldhoven, 15+16 Feb 2010)
5-11 sept 2009, BEC2009 Sant Feliu, Spain
Faraday discussion 142: cold and ultracold molecules
March 19-23, 2007, DPG conference Duesseldorf
August 12-17, 2007, 29th International Free Radicals Symposium Big Sky, Montana
March 19-23, 2007, Spring meeting of the German Physical Society DPG, Duesseldorf, Germany
November 10-14, 2006, Stereodynamics 2006, Arcachon, France
October 29 - November 2, 2006, Wilhelm und Else Heraeus Seminar on Cold Molecules, Bad Honnef, Germany
September 11-15, 2006, MOLEC 2006, Levico Terme (Trento), Italy
March 5-10, 2006, Achievements and Perspectives of Cold Molecules, Les Houches, France
October 19-22, 2005, Workshop on Cold Polar Molecules, Ringberg Castle, Bavaria, Germany
October 16-20, 2005, Ultracold collisions symposium at Laser Science XXI, Tucson, AZ
July 24-27, 2005, CCP6 Workshop on Vector Correlation and Alignment in Chemistry, Bristol, UK
July 3-8, 2005, Theory of Ultracold Molecules, Telluride (Colorado), USA
January 23-26, 2005, International Karlsruhe Nanoscience Workshop, Karlsruhe
January 9-14, 2005, Gordon Research Conference On Molecular Energy Transfer (GRCOMET)
November 28 - December 3, 2004, International Symposium on Stereodynamics of Chemical Reactions, Osaka, Japan
September 5-10, 2004, Molec XV, Nunspeet, The Netherlands
September 2-5, 2004, Quantum Dynamics at Conical Intersections, Nunspeet, The Netherlands
August 7-12, 2004, 18th international Symposium on Gas Kinetics
11-16 July 2004, GRC on Atomic and Molecular Interactions, program
6-10 July 2004, ECAMP VIII European Conference on Atomic and Molecular Physics, PAMO 2004
March 30 - April 3, 2004, Bose-Einstein Condensation: from atoms to molecules, Durham, UK
February 15-20, 2004, Theory and applications of computational chemistry, Gyeongju, Korea
January 8-10, 2004, Ultracold Polar Molecules: Formation and Collisions
18-21 Septermber 2003,A Coastal Voyage in Quantum Chemistry, Tromso-Trondheim, Norway
8-12 September 2003,HRMS 18th coll on High Resolution Molecular Spectroscopy, Dijon, France
July 13-18, 2003, Dynamics of Molecular Collisions, Lake Tahoe
June 16-20, 2003, 58th international symposium on molecular spectroscopy, OHIO State
June 15-20, 2003, COMET XVIII International Conference on Molecular Energy Transfer, San Lorenzo de El Escorial, SPAIN
June 20-23, 2003, The VII Workshop on Quantum Reactive Scattering, San Lorenzo de El Escorial, SPAIN
June 8-13, 2003, XX Symposium on Molecular Beams, Lisboa, Portugal
March 31-April 2, 2003, CCP1/CCP6/ChemReact workshop

Summer Schools, master programs

MolSim-2018 (January 8-19, 2018, NL)
2018 Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments (other link)
Molim training school (Belgrade, 2017)
Cold atoms, Les Houches (France, 2-13 Oct 2017)
Virtual Winterschool on computational chemistry
ASTROCHEMISTRY: FROM SPACE TO EARTH (Grenoble, 29-aug-2016)
Path Integral Quantum Mechanics (Jun 13-17, 2016, Lausanne, Switzerland)
Practical Course in Biomolecular Modelling, ACMM
MSSC2014 - Ab initio Modelling in Solid State Chemistry (London, UK, Sep 15-19, 2014)
Summer School on Experimental Methodology in Computational Science Research (St Andrews, Scotland, UK, 4-8 Aug 2014)
Summer School on Molecular Materials (Aug 25-29, 2014, Wuerzburg)
National Training School in Theoretical Chemistry (Oxford, UK)
Sostrup Summer School
191st Summer Course of the International School of Physics "Enrico Fermi" (Varena, Italy, 7-14 July 2014),
Ultracold Atoms and Precision Measurements (Les Houches, Sept 15-26, 2014)
Small-Molecule Spectroscopy and Dynamics (Robert Field, MITopenCOURSEware)
Psi-k Summer School on Ab Initio Molecular Dynamics for Biomolecules (Santo Stefano di Sessanio, Italy, 9-14 June 2013)
Rome School on Open Systems and the Quantum-Classical Boundary (April 9-12, 2013, Rome)
European Summerschool in Quantum Chemistry 2013
Dead Sea winter school, Excitons
MolSim 2013 (ACMM, UvA, Jan 7-18, 2013)
Path-Integral Molecular Dynamics (Toulouse, France, June 4-8, 2012)
Chemistry and Infrared Spectroscopy of Interstellar Dust (Cuijk, the Netherlands, June 4-8, 2012)
Nordic-NASA Summer school "Water, ice, and the Origi of Life in the Universe", 2-15 July 2012
Nanosummerschool (Jacobs University, July 2011)
International Max-Planck Research School for Ultrafast Imaging and Structural Dynamics (Hamburg)
European Summerschool in Quantum Chemistry 2011 (Palermo, Sicily, Italy, Sep. 18 - Oct. 1, 2011)
Summer school on storage devices and ion traps
European Summer School Energy and Materials from the Sun
5th International Intensive course on Theoretical Chemistry and Computational Modelling (TCCM)
IMM summer schools
ICONIC
Shell effects in finite quantum systems
(bio)molecular dynamics (Finland)
Modeling Molecules and Nansystems (MoMoNano)
European master in Theoretical Chemistry and Computational Modelling
HRSMC - Holland Research School of Molecular Chemistry
Ultracold Quantum Gases of Atoms and Molecules, (Les Houches, 27 sept - 9 oct 2009)
Han-sur-Lesse, theoretical chemistry and spectroscopy
Summer School on Direct Quantum Simulation of Condensed Matter Physics with cold atoms and molecules
Winter school on theoretical chemistry (2006) (Helsinki, Finland)
Tulip Graduate School (Noordwijk, Netherlands)
June 23-28, 2003, second european school on computational chemistry, reaction and molecular dynamics (University of Barcelona, Spain)
August 15-25, 2001, Summer School in the Quantum Dynamics of Molecular Systems, University College, Oxford, UK

Computer related stuff

C&CZ
- Email sieve
- Video chat, zoom, webex, etc
- Peage, budget
- Printers en printen
- IPSec based vpn
- EduVPN (VPN
- SLURM batch queues
  - Batch job: "#SBATCH –gres=heavyio:1
  - squeue -a
- News
- dhz.science.ru.nl (set spam filter, password, antivirus settings etc.)
- Printen posters
- Intel compilers, ifort, MKL, iMPI, select compiler flags
- squirrel van de B-faculteiten
- Cluster nodes load
- VPN, ssh -D port user@host, Socks proxy,
- Telefonie
MathJax, Demo: Copy and paste equations, TeX, Wikipedia, word
MKL makefile
MVPS
Xsede
Fortran-77 standard
Rosettacode - algorithms in many languages
Pathscale compilers open source
opensuse software, rpms
www.gigaserver.nl
High performance computing travel grants
Convert BibTex to EndNote
Logon with putty
F-secure SSH
www.GeoBytes.com (location of IP address)
Search engines: www.kartoo.com, Google, www.zoek.nl, Yahoo, www.whowhere.com(search e-mail address).
Benchmarks: www.SpecBench.org Performance Database Web site

The second quantum revolution

Quantum computing, Quantum sensing, Quantum communication, Quantum simulation

Nationaal groeifonds (nieuws)

Manuals

Latex
- LaTeX font guide
- mhchem - chemical symbols \ce{H2+O2-2H2O}
- modiagram - drawing orbital diagrams
- tikzorbital - drawing orbitals
- tikz - general drawing
- Covert moldata to chemfig
jq
PSTricks
Hibridon 4.0 manual
Molpro 2006.1
Molscat version 14, user manual
PostScript Reference manual
www.w3.org (about HTTP & HTML)
mysql
- 5.0 Reference manual
- Mysql howto
php5

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Last updated: June 16, 2022, by Gerrit C. Groenenboom, e-mail: gerritg@theochem.ru.nl.