Search results for "ab initio"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
3	Feng Zhao, Jian Peng, Joe DeBartolo, Karl F. Freed, Tobin R. Sosnick, Jinbo Xu	A Probabilistic Graphical Model for Ab Initio Folding.	RECOMB	2009	DBLP DOI BibTeX RDF	ab initio folding, conditional random fields (CRFs), directional statistics, fragment assembly, protein structure prediction, lattice model
3	M. Ramalingam, K. Ramasami, P. Venuvanalingam, J. Swaminathan	Ab Initio and DFT Investigations of the Mechanistic Pathway of Singlet Bromocarbenes Insertion into C-H Bonds of Methane and Ethane.	International Conference on Computational Science	2007	DBLP DOI BibTeX RDF	bromocarbenes, ab initio, DFT, insertions, IRC
3	Leonardo Pacifici, Leonardo Arteconi, Antonio Laganà	FITTING: A Portal to Fit Potential Energy Functionals to ab initio Points.	International Conference on Computational Science	2007	DBLP DOI BibTeX RDF	webportal, ab initio calculations, potential energy surfaces, fitting, multiscale simulations
3	I. Noorbatcha, B. Arifin, S. M. Zain	Ab Initio Quantum Chemical Studies of Six-Center Bond Exchange Reactions Among Halogen and Halogen Halide Molecules.	International Conference on Computational Science	2007	DBLP DOI BibTeX RDF	Ab initio, six-center bond exchange reaction, halogen, halogen halide
3	Alexandre Tchourbanov, Hesham H. Ali, Jitender S. Deogun	Using Enhancing Signals to Improve Specificity of ab initio Splice Site Sensors.	CSB	2004	DBLP DOI BibTeX RDF	ab initio methods, donor, acceptor, splicing enhancer, splicing silencer
3	Eric Cancès, Claude Le Bris, Yvon Maday, Gabriel Turinici	Towards Reduced Basis Approaches in ab initio Electronic Structure Computations.	J. Sci. Comput.	2002	DBLP DOI BibTeX RDF	reduced basis, Hartree-Fock equations, ab initio chemistry, a posteriori numerical analysis, quantum chemistry
3	R. Di Felice, M. L. Mantovani, Carlo Maria Bertoni	Ab-initio Molecular Dynamics Calculations: A Parallel Implementation of the Car-Parrinello Method.	PDP	1996	DBLP DOI BibTeX RDF	ab initio calculations, ab-initio molecular dynamics calculations, parallel Car-Parrinello method, first principles molecular dynamics simulations, CRAY-T3D computer, Single Program Multiple Data level, electronic wavefunctions, condensed matter system, plane-wave basis, electronic states, parallel algorithms, fast Fourier transforms, fast Fourier transforms, Parallel Virtual Machine, physics computing, wave functions, molecular dynamics method
2	Markus Eisenbach, C.-G. Zhou, D. M. C. Nicholson, G. Brown, Jeffrey M. Larkin, Thomas C. Schulthess	A scalable method for ab initio computation of free energies in nanoscale systems.	SC	2009	DBLP DOI BibTeX RDF
2	Nikhil Laghave, Masha Sosonkina, Pieter Maris, James P. Vary	Benefits of Parallel I/O in Ab Initio Nuclear Physics Calculations.	ICCS	2009	DBLP DOI BibTeX RDF	MFDn, Parallel I/O, HDF5
2	Isaac Tamblyn, Stanimir A. Bonev	Exploring the High Pressure Phase Diagrams of Light Elements Using Large Scale Ab-initio Molecular Dynamics Simulations.	HPCS	2008	DBLP DOI BibTeX RDF	high pressure, hydrogen, lithium, ab initio molecular dynamics
2	Masha Sosonkina, Anurag Sharda, Alina Negoita, James P. Vary	Integration of Ab Initio Nuclear Physics Calculations with Optimization Techniques.	ICCS	2008	DBLP DOI BibTeX RDF	No Core Shell Model, MFDn, VTDIRECT95, Derivative-free Optimization
2	Paul Medvedev, Michael Brudno	Ab Initio Whole Genome Shotgun Assembly with Mated Short Reads.	RECOMB	2008	DBLP DOI BibTeX RDF
2	Sergio Raul Duarte Torres, David Camilo Becerra Romero, Luis Fernando Niño Vasquez, Yoan José Pinzón Ardila	A novel ab-initio genetic-based approach for protein folding prediction.	GECCO	2007	DBLP DOI BibTeX RDF	3D- FCC spatial representation, ab-initio methods, protein folding problem, genetic algorithms
2	Telma Woerle de Lima, Paulo Henrique Ribeiro Gabriel, Alexandre C. B. Delbem, Rodrigo Antonio Faccioli, Ivan Nunes da Silva	Evolutionary algorithm to ab initio protein structure prediction with hydrophobic interactions.	IEEE Congress on Evolutionary Computation	2007	DBLP DOI BibTeX RDF
2	Mihaela Pertea, Steven Salzberg	Using Protein Domains to Improve the Accuracy of Ab Initio Gene Finding.	WABI	2007	DBLP DOI BibTeX RDF	Pfam, GHMM, ab intio gene finding, protein domain, profile HMM
2	Mark Borodovsky	Invited Talk: Ab Initio Gene Finding Engines: What Is Under the Hood.	ISBRA	2007	DBLP DOI BibTeX RDF
2	Pooja M. Panchmatia, Biplab Sanyal, Peter M. Oppeneer	Ab Initio Calculations of the Electronic Structure and Magnetism of Iron Porphyrin-Type Molecules: A Benchmarking Study.	PARA	2006	DBLP DOI BibTeX RDF
2	Constantine Bekas, Alessandro Curioni, Wanda Andreoni	New Scalability Frontiers in Ab Initio Electronic Structure Calculations Using the BG/L Supercomputer.	PARA	2006	DBLP DOI BibTeX RDF
2	Yaoquan Tu, Lennart Nilsson, Aatto Laaksonen	A Highly Efficient Ab Initio Tight-Binding-Like Approximate Density-Functional Quantum Mechanical Method.	PARA	2006	DBLP DOI BibTeX RDF
2	Vladimir I. Gavrilenko	Ab initio Modeling of Optical Properties of Organic Molecules and Molecular Complexes .	International Conference on Computational Science	2006	DBLP DOI BibTeX RDF
2	Leonardo Arteconi, Antonio Laganà, Leonardo Pacifici	A Web Based Application to Fit Potential Energy Functionals to ab Initio Values.	ICCSA	2006	DBLP DOI BibTeX RDF
2	Vincenzo Cutello, Giuseppe Narzisi, Giuseppe Nicosia	A Class of Pareto Archived Evolution Strategy Algorithms Using Immune Inspired Operators for Ab-Initio Protein Structure Prediction.	EvoWorkshops	2005	DBLP DOI BibTeX RDF	tertiary fold prediction, clonal selection principle, hypermutation operators, genetic algorithms, multi-objective evolutionary algorithms, Protein structure
2	Alessandro Costantini, Antonio Laganà, Fernando Pirani, Assimo Maris, Walther Caminati	Ab Initio and Empirical Atom Bond Formulation of the Interaction of the Dimethylether-Ar System.	ICCSA	2005	DBLP DOI BibTeX RDF
2	D. Bruno, Mario Capitelli, Savino Longo, P. Minelli	Direct Simulation Monte Carlo Modeling of Non Equilibrium Reacting Flows. Issues for the Inclusion into a ab initio Molecular Processes Simulator.	ICCSA	2004	DBLP DOI BibTeX RDF
2	Issa Yavari, Arash Jabbari, Shahram Moradi	Conformations of 1, 2, 4, 6-Tetrathiepane.	ICCSA	2004	DBLP DOI BibTeX RDF	Cyclic polysulfide, Stereochemistry, Conformational analysis, Ab initio calculations
2	Marcel H. F. Sluiter, Rodion V. Belosludov, Amit Jain, Vladimir R. Belosludov, Hitoshi Adachi, Yoshiyuki Kawazoe, Kenji Higuchi, Takayuki Otani	Ab Initio Study of Hydrogen Hydrate Clathrates for Hydrogen Storage within the ITBL Environment.	ISHPC	2003	DBLP DOI BibTeX RDF
2	Elda Rossi, Andrew Emerson, Stefano Evangelisti	Common Data Format for Program Sharing and Integration.	International Conference on Computational Science	2003	DBLP DOI BibTeX RDF	Meta-systems, XML-CML, ab-initio methods, Local Orbitals, Globus, Grid Technology
2	A. P. J. Jansen, C. G. M. Hermse, F. Frechard, Johan J. Lukkien	Ab-Initio Kinetics of Heterogeneous Catalysis: NO+N+O/Rh(111).	International Conference on Computational Science	2001	DBLP DOI BibTeX RDF
2	Steffen Schulze-Kremer	Genetic Algorithms for Protein Tertiary Structure Prediction.	ECML	1993	DBLP DOI BibTeX RDF	protein tertiary structure, ab initio prediction, genetic algorithm
1	Feng Yu	Ab Initio direct classical trajectory investigation on the SN2 reaction of F- with NH2F: Nonstatistical central barrier recrossing dynamics.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Feng Yu	Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Yusuke Ootani, Tetsuya Taketsugu	Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Alessandro Erba, Cesare Pisani	Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Hongjiang Zhang, Jean-Paul Malrieu, Haibo Ma, Jing Ma	Implementation of renormalized excitonic method at ab initio level.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Shi-Bao Wang, Arvin Huang-Te Li, Sheng D. Chao	Liquid properties of dimethyl ether from molecular dynamics simulations using Ab Initio force fields.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Vladimír Sládek, Vladimír Lukes, Michal Ilcin, Stanislav Biskupic	Ab initio calculation of structure and transport properties of He...X (X = Zn, Cd, Hg) van der Waals complexes.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Yanli Zeng, Min Zhu, Xiaoyan Li, Shijun Zheng, Lingpeng Meng	Assessment of intermolecular interactions at three sites of the arylalkyne in phenylacetylene-containing lithium-bonded complexes: Ab initio and QTAIM studies.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Jyh Shing Lin, Shao-Yu Lu, Po-Jung Tseng, Wen-Chi Chou	Temperature dependence of vibrational modes of CH3&[BOND];C&[TRIPLE BOND];C(ads) and I(ads) coadsorbed on Ag(111): Ab initio molecular dynamics approach.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Gustavo L. C. Moura, Alfredo Mayall Simas	Quantum molecular mechanics - a noniterative procedure for the fast Ab Initio calculation of closed shell systems.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Xu-Geng Guo, Jing-Lai Zhang, Yuan Zhao	Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters Cn- (n = 4-17).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Koichiro Ikeda	Ab initio generic structures which are superstable but not ω-stable.	Arch. Math. Log.	2012	DBLP DOI BibTeX RDF
1	Andrzej Eilmes	Ab Initio Molecular Dynamics Simulations of Ketocyanine Dyes in Organic Solvents.	PL-Grid	2012	DBLP DOI BibTeX RDF
1	M. Vetuschi Zuccolini, G. Ottonello, D. Belmonte	Ab-initio assessment of conventional standard-state thermodynamic properties of geochemically relevant gaseous and aqueous species.	Computers & Geosciences	2011	DBLP DOI BibTeX RDF
1	Giovanna Zilibotti, Mauro Ferrario, Carlo Maria Bertoni, Maria Clelia Righi	Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces.	Computer Physics Communications	2011	DBLP DOI BibTeX RDF
1	Jochen Rohrer, Per Hyldgaard	Computational scheme for ab-initio predictions of chemical compositions interfaces realized by deposition growth.	Computer Physics Communications	2011	DBLP DOI BibTeX RDF
1	J. C. Tung, G. Y. Guo	An ab initio study of the magnetic and electronic properties of Fe, Co, and Ni nanowires on Cu(001) surface.	Computer Physics Communications	2011	DBLP DOI BibTeX RDF
1	Juan Carlos Castro-Palacio, Keisaku Ishii, Jesús Rubayo-Soneira, Koichi Yamashita	An ab initio study of Xe-NO(X2II) and Xe-NO(A2Σ+) potential energy surfaces.	Procedia CS	2011	DBLP DOI BibTeX RDF
1	Tomonaga Ozawa, Kosuke Okazaki, Kazuo Kitaura	Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An Ab initio fragment molecular orbital study.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Hironori Kokubo, Toshimasa Tanaka, Yuko Okamoto	Ab Initio prediction of protein-ligand binding structures by replica-exchange umbrella sampling simulations.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Yi-Hsing Chung, Arvin Huang-Te Li, Sheng D. Chao	Computer simulation of trifluoromethane properties with ab initio force field.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Takuya Okamoto, Kenta Yamada, Yoshiyuki Koyano, Toshio Asada, Nobuaki Koga, Masataka Nagaoka	A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Taro Udagawa, Shogo Sakai	Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Tatsuya Ohyama, Masato Hayakawa, Shin Nishikawa, Noriyuki Kurita	Specific interactions between lactose repressor protein and DNA affected by ligand binding: Ab initio molecular orbital calculations.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Futing Xia, Hua Zhu	Alkaline hydrolysis of ethylene phosphate: An ab initio study by supermolecule model and polarizable continuum approach.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Qing-Zhong Li, Jun-Ling Zhao, Bo Jing, Ran Li, Wen-Zuo Li, Jian-Bo Cheng	The structure, properties, and nature of HArF-HOX (X = F, Cl, Br) complex: An ab initio study and an unusual short hydrogen bond.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Ren-Jie Lin, Soonmin Jang, Chen-Chang Wu, Ya-Ling Liu, Feng-Yin Li	Site specificity of OH α-H abstraction reaction for a β-hairpin peptide: An ab initio study.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Andrzej T. Kowal	Ab initio molecular geometry and anharmonic vibrational spectra of thiourea and thiourea-d4.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Kenichi Dedachi, Tatsuya Hirakawa, Seiya Fujita, Mahmud Tareq Hassan Khan, Ingebrigt Sylte, Noriyuki Kurita	Specific interactions and binding free energies between thermolysin and dipeptides: Molecular simulations combined with Ab initio molecular orbital and classical vibrational analysis.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Sen Lin, Daiqian Xie	New ab initio potential energy surfaces for both the ground (X̃1A′) and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Zhiwei Liu, Alexey Teslja, Vojislava Pophristic	An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: Implications for the parameterization of molecular mechanics force fields.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1		Ab Initio Molecular Dynamics.	Encyclopedia of Parallel Computing	2011	DBLP DOI BibTeX RDF
1	Benoit Marchand, Vladimir B. Bajic, Dinesh K. Kaushik	Highly scalable ab initio genomic motif identification.	SC	2011	DBLP DOI BibTeX RDF
1	Avinash Srinivasa, Masha Sosonkina, Pieter Maris, James P. Vary	Dynamic Adaptations in ab-initio Nuclear Physics Calculations on Multicore Computer Architectures.	IPDPS Workshops	2011	DBLP DOI BibTeX RDF
1	Fang Liu, Ritu Mundhe, Masha Sosonkina, Chase Cockrell, Miles Aronnax, Pieter Maris, James P. Vary	A data management system for ab-initio nuclear physics applications.	SpringSim (HPC)	2011	DBLP BibTeX RDF
1	Omar Paranaiba Vilela Neto, Marco Aurélio Cavalcanti Pacheco	A parallel evolutionary algorithm to search for global minima geometries of heterogeneous ab initio atomic clusters.	IEEE Congress on Evolutionary Computation	2011	DBLP DOI BibTeX RDF
1	Jyh-Jong Tsay, Shih-Chieh Su	Ab initio protein structure prediction based on memetic algorithm and 3D FCC lattice model.	BIBM Workshops	2011	DBLP DOI BibTeX RDF
1	Amarda Shehu, Brian S. Olson	Guiding the Search for Native-like Protein Conformations with an Ab-initio Tree-based Exploration.	I. J. Robotic Res.	2010	DBLP DOI BibTeX RDF
1	Serhan Yamaçli, Mutlu Avci	Neural network modeling of voltage-dependent resistance of metallic carbon nanotube interconnects: An ab initio study.	Expert Syst. Appl.	2010	DBLP DOI BibTeX RDF
1	Björn Oetzel, Friedhelm Bechstedt, Karsten Hannewald	Finite-size modelling of electrodes for quantum transport calculations using k-space ab initio techniques.	Computer Physics Communications	2010	DBLP DOI BibTeX RDF
1	Pieter Maris, Masha Sosonkina, James P. Vary, Esmond G. Ng, Chao Yang	Scaling of ab-initio nuclear physics calculations on multicore computer architectures.	Procedia CS	2010	DBLP DOI BibTeX RDF
1	Milan Mijajlovic, Mark J. Biggs, Dusan P. Djurdjevic	On Potential Energy Models for EA-based Ab Initio Protein Structure Prediction.	Evolutionary Computation	2010	DBLP DOI BibTeX RDF
1	Bong Hyun Boo, Suk Im, Sungyul Lee	Ab initio and DFT studies of the thermal rearrangement of trimethylsilyl(methyl)silylene: Remarkable rearrangements of silicon intermediates.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Viwat Vchirawongkwin, Andreas B. Pribil, Bernd M. Rode	Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Zheng Guo Huang, Lei Yu, Yu Mei Dai	An ab initio potential energy surface and vibrational energy levels of ZnH2.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Chinapong Kritayakornupong, Viwat Vchirawongkwin, Bernd M. Rode	An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Yves Noel, Philippe D'arco, Raffaella Demichelis, Claudio M. Zicovich-Wilson, Roberto Dovesi	On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Anna Maria Ferrari, Bartolomeo Civalleri, Roberto Dovesi	Ab initio periodic study of the conformational behavior of glycine helical homopeptides.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Len Herald V. Lim, Andreas B. Pribil, Andreas E. Ellmerer, Bernhard R. Randolf, Bernd M. Rode	Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Artur Gertych, Jacek Koput	Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Na2OH and K2OH.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Slawomir Berski, Zdzislaw Latajka, Agnieszka J. Gordon	Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Daniel K. W. Mok, Foo-Tim Chau, Edmond P. F. Lee, John M. Dyke	High-level ab initio calculations on HGeCl and the equilibrium geometry of the Ã1A" state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Qing-Zhong Li, Xu Dong, Bo Jing, Wen-Zuo Li, Jian-Bo Cheng, Bao-An Gong, Zhi-Wu Yu	A new unconventional halogen bond C-X--H-M between HCCX (X = Cl and Br) and HMH (M = Be and Mg): An ab initio study.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Hao Zhang, Yun-Hong Zhang	Ab initio investigation on the ion-associated species and process in Mg(NO3)2 solution.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Mohamad Akbar Ali, B. Rajakumar	Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Francesco Strino, Jenn-Huei Lii, Chaitanya A. K. Koppisetty, Per-Georg Nyholm, Hans-Joachim Gabius	Selenoglycosides in silico: ab initio-derived reparameterization of MM4, conformational analysis using histo-blood group ABH antigens and lectin docking as indication for potential of bioactivity.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Jaroslaw J. Panek, Thomas R. Ward, Aneta Jezierska-Mazzarello, Marjana Novic	Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin - an insight from molecular dynamics simulations with classical and ab initio force fields.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Fábio L. Custódio, Helio J. C. Barbosa, Laurent Emmanuel Dardenne	Full-atom ab initio protein structure prediction with a Genetic Algorithm using a similarity-based surrogate model.	IEEE Congress on Evolutionary Computation	2010	DBLP DOI BibTeX RDF
1	Shashank Shekhar, Priyanka Dhingra, Bharat Lakhani, Avinash Mishra, B. Jayaram	Bhageerath: A Web Enabled High Performance Computing (HPC) Software Suite for Predicting The Tertiary Structures of Small Globular Proteins Using all Atom Energy Based Ab initio Methods.	BIOCOMP	2010	DBLP BibTeX RDF
1	David Becerra, Angelica Sandoval, Daniel Restrepo-Montoya, Luis F. Niño	A parallel multi-objective ab initio approach for protein structure prediction.	BIBM	2010	DBLP DOI BibTeX RDF
1	Xin Deng, Jesse Eickholt, Jianlin Cheng	PreDisorder: ab initio sequence-based prediction of protein disordered regions.	BMC Bioinformatics	2009	DBLP DOI BibTeX RDF
1	Ian Walsh, Alberto J. M. Martin, Catherine Mooney, Enrico Rubagotti, Alessandro Vullo, Gianluca Pollastri	Ab initio and homology based prediction of protein domains by recursive neural networks.	BMC Bioinformatics	2009	DBLP DOI BibTeX RDF
1	Andrea Marini, Conor Hogan, Myrta Grüning, Daniele Varsano	yambo: An ab initio tool for excited state calculations.	Computer Physics Communications	2009	DBLP DOI BibTeX RDF
1	Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, Matthias Scheffler	Ab initio molecular simulations with numeric atom-centered orbitals.	Computer Physics Communications	2009	DBLP DOI BibTeX RDF
1	J. Brandon Keith, Jacob R. Fennick, Chad E. Junkermeier, Daniel R. Nelson, James P. Lewis	A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball.	Computer Physics Communications	2009	DBLP DOI BibTeX RDF
1	W. F. Perger, J. Criswell, Bartolomeo Civalleri, Roberto Dovesi	Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code.	Computer Physics Communications	2009	DBLP DOI BibTeX RDF
1	Edmond P. F. Lee, Daniel K. W. Mok, Foo-Tim Chau, John M. Dyke	A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2-.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Chinapong Kritayakornupong	Structural and dynamical properties of the V3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Han Zheng, Shenglong Wang, Yingkai Zhang	Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Michael Devereux, Paul L. A. Popelier, Iain M. McLay	Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Masanori Miura, Yuriko Aoki	Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF