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	Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures [My Copy] The Journal of Chemical Physics, Vol. 131, No. 3. (2009), 034103. by Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean F. Méhaut, Alexey Neelov, Stefan Goedecker posted to dft gpgpu gpu nvidia by Fortran on 2009-07-20 14:11:18 as
	Accurate Theoretical Chemistry with Coupled Pair Models [My Copy] Accounts of Chemical Research, Vol. 42, No. 5. (19 May 2009), pp. 641-648. by Frank Neese, Andreas Hansen, Frank Wennmohs, Stefan Grimme posted to cepa by Fortran on 2009-06-19 18:21:47 as along with 1 person Gershom
	MOLCAS 7: The Next Generation [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2009), NA. by Francesco Aquilante, Luca De Vico, Nicolas Ferré, et al.Giovanni Ghigo, Per-Åke Malmqvist, Pavel Neogrády, Thomas B. Pedersen, Michal Pito&ncaron;ák, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav Urban, Valera Veryazov, Roland Lindh posted to molcas by Fortran on 2009-06-05 15:21:57 as
	Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment [My Copy] J. Chem. Theory Comput. (8 August 2008) by Mikael P. Johansson, Jeppe Olsen posted to no-tag by Fortran on 2009-05-06 17:08:23 as along with 1 person middledomain
	Evaluation of Density Functionals and Basis Sets for Carbohydrates [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 679-692. by Gábor I. Csonka, Alfred D. French, Glenn P. Johnson, Carlos A. Stortz posted to benchmarking dft by Fortran on 2009-05-05 12:28:37 as along with 2 people and 1 group A_Coletta_Thesis carlosjavierna Structural Biology Group TorVergata
	Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 902-908. by John P. Perdew, Adrienn Ruzsinszky, Lucian A. Constantin, Jianwei Sun, Gábor I. Csonka posted to dft by Fortran on 2009-05-05 12:21:54 as along with 2 people and 1 group softsimu A_Coletta_Thesis Structural Biology Group TorVergata
	Adaptive Finite Element Method for Solving the Exact Kohn−Sham Equation of Density Functional Theory [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Eric J. Bylaska, Michael Holst, John H. Weare posted to dft finite-element by Fortran on 2009-05-05 12:21:32 as along with 1 person and 1 group sobolevnrm baker-group
	“Mindless” DFT Benchmarking [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 993-1003. by Martin Korth, Stefan Grimme posted to benchmarking dft by Fortran on 2009-05-05 12:20:01 as along with 1 person softsimu
	Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 1004-1015. by Ivan S. Ufimtsev, Todd J. Martinez posted to dft gpgpu by Fortran on 2009-05-05 12:10:24 as along with 2 people charris5 RamuAnandakrishnan
	Robust and Reliable Multilevel Minimization of the Kohn−Sham Energy [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 1027-1032. by Branislav Jansík, Stinne Høst, Mikael P. Johansson, Jeppe Olsen, Poul Jørgensen, Trygve Helgaker posted to dft minimization by Fortran on 2009-05-05 12:09:19 as
	Curved Plasma Channel Generation Using Ultraintense Airy Beams [My Copy] Science, Vol. 324, No. 5924. (10 April 2009), pp. 229-232. by Pavel Polynkin, Miroslav Kolesik, Jerome V. Moloney, Georgios A. Siviloglou, Demetrios N. Christodoulides posted to lasers plasma unread by Fortran on 2009-04-10 12:41:39 as along with 4 people and 1 group havoctheory michaelbussmann tomatoman pick600 Oxford Hooker Group
	Trapping Moving Targets with Small Molecules [My Copy] Science, Vol. 324, No. 5924. (10 April 2009), pp. 213-215. by Gregory M. Lee, Charles S. Craik posted to unread by Fortran on 2009-04-10 12:37:56 as along with 6 people and 3 groups guhjy nanonan sobolevnrm barry pablocarb friendpine baker-group structural_bioinformatics McCammon
	The second entropy: a general theory for non-equilibrium thermodynamics and statistical mechanics [My Copy] Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. (2009) by Phil Attard posted to unread by Fortran on 2009-04-07 14:45:50 as
	The automation of science. [My Copy] Science (New York, N.Y.), Vol. 324, No. 5923. (3 April 2009), pp. 85-89. by Ross D. King, Jem Rowland, Stephen G. Oliver, et al.Michael Young, Wayne Aubrey, Emma Byrne, Maria Liakata, Magdalena Markham, Pinar Pir, Larisa N. Soldatova, Andrew Sparkes, Kenneth E. Whelan, Amanda Clare posted to unread by Fortran on 2009-04-03 14:09:13 as along with 56 people and 2 groups singhsh Sergey_gerbek schwartzjmc yyfwuhan antonkratz CulCog ckai1 jcaddy thegoose tommcdonagh tonamswish qwermish axeltan ocs TobiasAbenius CameronNeylon guhjy davidcsterratt bcondon Scis0000002 kevinemamy TRHvidsten emiko Zephyrus arne muraken vagoskar katiehumphry Effie robertknight acrmartins psique dbikard tyrell_turing Tomste renatomilani subhacom druvus ramanuja sen_cheng coela VGreiff hagechouchin443 Benja austin stober rdiaz napvasconcelos mikel_egana allysonlister dullhunk fgibson pkonings JeremyZucker jbhiatt tmmurali NaCTeM MetabolicModeling
	Distilling Free-Form Natural Laws from Experimental Data [My Copy] Science, Vol. 324, No. 5923. (3 April 2009), pp. 81-85. by Michael Schmidt, Hod Lipson posted to unread by Fortran on 2009-04-03 14:09:03 as along with 36 people vgauthier marcio tomhebbron cjryan CulCog Shirakawa doncieux ocs mbaluda tomweingarten leliavski dpf davidcsterratt ansobol Scis0000002 dimatura phoenixzxl dullhunk muraken katiehumphry sebwills xtizon tyrell_turing subhacom sen_cheng coela uhland qwermish VGreiff Benja stober behindtherabbit deanmalmgren fgibson neils jbhiatt
	Photodegradable Hydrogels for Dynamic Tuning of Physical and Chemical Properties [My Copy] Science, Vol. 324, No. 5923. (3 April 2009), pp. 59-63. by April M. Kloxin, Andrea M. Kasko, Chelsea N. Salinas, Kristi S. Anseth posted to unread by Fortran on 2009-04-03 14:02:56 as along with 1 person jbhiatt
	Investigation of Gaussian4 Theory for Transition Metal Thermochemistry [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Nicholas J. Mayhall, Krishnan Raghavachari, Paul C. Redfern, Larry A. Curtiss posted to curtiss gn-theory unread by Fortran on 2009-04-03 13:51:27 as along with 1 person Gershom
	The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) by N. March, Clarence Matthai posted to unread by Fortran on 2009-04-03 13:46:19 as
	Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Ewa Papajak, Hannah R. Leverentz, Jingjing Zheng, Donald G. Truhlar posted to unread by Fortran on 2009-04-01 15:42:40 as
	Graphene at the Edge: Stability and Dynamics [My Copy] Science, Vol. 323, No. 5922. (27 March 2009), pp. 1705-1708. by Caglar O. Girit, Jannik C. Meyer, Rolf Erni, et al.Marta D. Rossell, C. Kisielowski, Li Yang, Cheol-Hwan Park, M. F. Crommie, Marvin L. Cohen, Steven G. Louie, A. Zettl posted to unread by Fortran on 2009-03-30 20:12:12 as along with 2 people and 1 group gniebler akhuettel Uni-R Carbon-based nanostructures seminar
	Performance of the M06-2X Density Functional for π-Stacking: Basis Set Superposition Energy Corrections [My Copy] Chemical Physics Letters (25 March 2009) by Jiande Gu, Jing Wang, Jerzy Leszczynski, Yaoming Xie, Schaefer posted to dft truhlar unread by Fortran on 2009-03-30 19:25:09 as
	A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application [My Copy] Phys. Chem. Chem. Phys. (2009) by Hirotoshi Hirai, Osamu Sugino posted to dft tddft unread by Fortran on 2009-03-30 19:09:35 as
	Laser-Controlled Dissociation of C2H22+: Ehrenfest Dynamics Using Time-Dependent Density Functional Theory [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Wenkel Liang, Christine M. Isborn, Xiaosong Li posted to dft unread by Fortran on 2009-03-30 15:00:28 as
	Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data [My Copy] Physical Review Letters, Vol. 102, No. 7. (2009), 073005. by Alexandre Tkatchenko, Matthias Scheffler posted to unread by Fortran on 2009-03-25 18:23:10 as along with 2 people and 1 group Gershom whitead Jiang Research Group
	Prediction of HPLC Retention Index Using Artificial Neural Networks and IGroup E-State Indices [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Daniel R. Albaugh, Mark L. Hall, Dennis W. Hill, et al.Tzipporah M. Kertesz, Marc Parham, Lowell H. Hall, David F. Grant posted to neuralnetworks unread by Fortran on 2009-03-25 13:08:28 as
	High-Level ab Initio Calculations To Improve Protein Backbone Dihedral Parameters [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Hideaki Fujitani, Azuma Matsuura, Sino Sakai, Hiroyuki Sato, Yoshiaki Tanida posted to unread by Fortran on 2009-03-25 13:08:01 as along with 2 people carlosjavierna middledomain
	Validity of the Extended Koopmans’ Theorem [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Matthias Ernzerhof posted to unread by Fortran on 2009-03-25 13:06:39 as
	Assessment of Gaussian-3 and density functional theories for a larger experimental test set [My Copy] The Journal of Chemical Physics, Vol. 112, No. 17. (2000), pp. 7374-7383. by Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern, John A. Pople posted to curtiss gn-theory by Fortran on 2009-03-24 18:08:04 as along with 1 person ucbcjbm
	Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions [My Copy] Journal of Chemical Theory and Computation, Vol. 4, No. 11. (11 November 2008), pp. 1849-1868. by Yan Zhao, Donald G. Truhlar posted to dft truhlar unread by Fortran on 2009-03-24 17:34:33 as along with 1 person Gershom
	Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals [My Copy] Phys. Chem. Chem. Phys. (2009) by Lars Goerigk, Jonas Moellmann, Stefan Grimme posted to unread by Fortran on 2009-03-24 17:21:04 as
	Analysis of the stability of finite subspaces in density functional theory [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) by Ramiro Pino, Olivier Bokanowski, Eduardo Ludeña, Roberto Boada posted to dft unread by Fortran on 2009-03-24 15:22:39 as
	Towards the computational design of solid catalysts [My Copy] Nature Chemistry, Vol. 1, No. 1. (01 April 2009), pp. 37-46. by J. K. Norskov, T. Bligaard, J. Rossmeisl, C. H. Christensen posted to unread by Fortran on 2009-03-24 15:02:36 as along with 2 people chepec lassebv
	Calculation of semiconductor band gaps with the M06-L density functional [My Copy] The Journal of Chemical Physics, Vol. 130, No. 7. (2009), 074103. by Yan Zhao, Donald G. Truhlar posted to truhlar unread by Fortran on 2009-03-24 13:33:34 as
	Vibrational Analysis of I2•−.nCO2 Clusters (n = 1−10): A First Principle Study on Microsolvation [My Copy] The Journal of Physical Chemistry A, Vol. 112, No. 47. (27 November 2008), pp. 12037-12044. by A. K. Pathak, T. Mukherjee, D. K. Maity posted to i2- by Fortran on 2009-03-24 13:28:29 as
	Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F-Values for Multiple Linear Regression [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 28-34. by Christian Kramer, Christofer S. Tautermann, David J. Livingstone, et al.David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark posted to unread by Fortran on 2009-03-24 13:27:45 as along with 1 person guhjy
	Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 2. (10 February 2009), pp. 287-294. by Joachim Friedrich, Michael Dolg posted to ccsd mp2 water unread by Fortran on 2009-03-24 13:27:11 as
	Relativistic all-electron molecular dynamics simulations [My Copy] The Journal of Chemical Physics, Vol. 130, No. 12. (2009), 124103. by Jens Thar, Barbara Kirchner posted to relativistic unread by Fortran on 2009-03-24 13:24:35 as
	An efficient algorithm for the density-functional theory treatment of dispersion interactions [My Copy] The Journal of Chemical Physics, Vol. 130, No. 12. (2009), 124105. by Jürgen Gräfenstein, Dieter Cremer posted to dft dispersion unread by Fortran on 2009-03-24 13:24:13 as
	Calculation of long time classical trajectories: Algorithmic treatment and applications for molecular systems [My Copy] The Journal of Chemical Physics, Vol. 130, No. 12. (2009), 124106. by Hartmut Schwetlick, Johannes Zimmer posted to md unread by Fortran on 2009-03-24 13:23:53 as along with 1 person agrossfield
	The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Jingjing Zheng, Yan Zhao, Donald G. Truhlar posted to truhlar unread by Fortran on 2009-03-24 13:23:02 as along with 1 person Gershom
	Adiabatic Connection and the Kohn−Sham Variety of Potential−Functional Theory [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by E. K. U. Gross, C. R. Proetto posted to dft unread by Fortran on 2009-03-24 13:22:50 as along with 1 person Gershom
	Photodissociation dynamics of IBr[sup -](CO[sub 2])[sub n], n < 15 [My Copy] The Journal of Chemical Physics, Vol. 122, No. 5. (2005), 054307. by Todd Sanford, Sang Y. Han, Matthew A. Thompson, Robert Parson, Carl W. Lineberger posted to byme ibr- by Fortran on 2009-03-24 13:21:10 as
	Time resolved solvent rearrangement dynamics [My Copy] Faraday Disc., Vol. 127 (2004), pp. 383-394. by Todd Sanford, Django Andrews, Jeff Rathbone, et al.Mark Taylor, Felician Muntean, Matthew Thompson, Anne B. Mccoy, Robert Parson, Carl W. Lineberger posted to byme ibr- by Fortran on 2009-03-24 13:20:42 as
	Time-resolved study of solvent-induced recombination in photodissociated IBr[sup -](CO[sub 2])[sub n] clusters [My Copy] The Journal of Chemical Physics, Vol. 125, No. 13. (2006), 133405. by Vladimir Dribinski, Jack Barbera, Joshua P. Martin, et al.Annette Svendsen, Matthew A. Thompson, Robert Parson, Carl W. Lineberger posted to byme ibr- by Fortran on 2009-03-24 13:19:03 as
	A combined experimental/theoretical investigation of the near-infrared photodissociation of IBr[sup -](CO[sub 2])[sub n] [My Copy] The Journal of Chemical Physics, Vol. 129, No. 22. (2008), 224304. by Matthew A. Thompson, Joshua P. Martin, Joshua P. Darr, Carl W. Lineberger, Robert Parson posted to byme ibr- by Fortran on 2009-03-24 13:18:45 as
	Optimization of analytic density functionals by parallel genetic algorithm [My Copy] Chemical Physics Letters, Vol. 463, No. 1-3. (22 September 2008), pp. 278-282. by Matthew A. Thompson, Brett I. Dunlap posted to byme dft by Fortran on 2009-03-24 13:18:15 as
	Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 719-727. by Felix O. Kannemann, Axel D. Becke posted to dft unread by Fortran on 2009-03-24 13:13:16 as along with 2 people middledomain Gershom

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