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Publications at "Journal of Computational Chemistry"( http://dblp.L3S.de/Venues/Journal_of_Computational_Chemistry )

URL (DBLP): http://dblp.uni-trier.de/db/journals/jcc

Publication years (Num. hits)
1993 (163) 1994 (123) 1995 (125) 1996 (144) 1997 (138) 1998 (159) 1999 (152) 2000 (128) 2001 (173) 2002 (165) 2003 (205) 2004 (160) 2005 (173) 2006 (187) 2007 (271) 2008 (256) 2009 (263) 2010 (291) 2011 (346) 2012 (273) 2013 (285) 2014 (231) 2015 (235) 2016 (264) 2017 (260) 2018 (269) 2019 (293)
Publication types (Num. hits)
article(5732)
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Found 5732 publication records. Showing 5732 according to the selection in the facets
Hits ? Authors Title Venue Year Link Author keywords
1Jalal Z. A. Laloo, Nandini Savoo, Nassirah Laloo, Lydia Rhyman, Ponnadurai Ramasami ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Xin Chen, Ya-Fan Zhao, Yang-Yang Zhang, Jun Li 0055 TGMin: An efficient global minimum searching program for free and surface-supported clusters. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Qiuling Zhu, Xugeng Guo, Jinglai Zhang 0001 Theoretical study on photophysical properties of a series of functional pyrimidine-based organic light-emitting diodes emitters presenting thermally activated delayed fluorescence. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Dongzheng Yang, Xixi Hu, Daiqian Xie Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H2. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Lisa Warczinski, Robert Franke, Volker Staemmler ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Miho Hatanaka, Tomonari Wakabayashi Theoretical study of lanthanide-based in vivo luminescent probes for detecting hydrogen peroxide. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Ming-Xia Zhang, Hong-Liang Xu A greener catalyst for hydroboration of imines - external electric field modify the reaction mechanism. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Asja A. Kroeger, Amir Karton A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Rameswar Bhattacharjee, Tirthick Majumder, Ayan Datta Analysis of pseudo jahn-teller distortion based on natural bond orbital theory: Case study for silicene. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Tianlv Xu, Roya Momen, Alireza Azizi, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins The destabilization of hydrogen bonds in an external E-field for improved switch performance. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 28. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 9. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Pham Ngoc Khanh, Cam-Tu D. Phan, Dai Q. Ho, Quan Van Vo, Vu T. Ngan, Minh Tho Nguyen, Tien Trung Nguyen Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and water. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Haixin Wei, Ray Luo, Ruxi Qi An efficient second-order poisson-boltzmann method. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Sergei F. Vyboishchikov, Alexander A. Voityuk Iterative Atomic Charge Partitioning of Valence Electron Density. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Semmy Wellem Taju, Yu-Yen Ou DeepIon: Deep learning approach for classifying ion transporters and ion channels from membrane proteins. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Yao-Xiao Zhao, Meng-Yang Li, Yiming Xiong, Shirin Rahmani, Kun Yuan, Rui-Sheng Zhao, Masahiro Ehara, Shigeru Nagase, Xiang Zhao 0001 Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O). Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Jose E. Barquera-Lozada Vorticity: Simplifying the analysis of the current density. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Kazushi Fujimoto, Rajadeep Singh Payal, Tomonori Hattori, Wataru Shinoda, Masayuki Nakagaki, Shigeyoshi Sakaki, Susumu Okazaki Development of dissociative force field for all-atomistic molecular dynamics calculation of fracture of polymers. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, Shigenori Tanaka Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Ke Li, Shanlong Li, Wei Huang, Chunyang Yu, Yongfeng Zhou MembrFactory: A Force Field and composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis Membranes. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Emma L. Cates, Tanja van Mourik Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadiene. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Evgeniy G. Gordeev, Valentine P. Ananikov Switching the nature of catalytic centers in Pd/NHC systems by solvent effect driven non-classical R-NHC Coupling. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Sebastian Schwalbe, Kai Trepte, Lenz Fiedler, Alex I. Johnson, Jakob Kraus, Torsten Hahn, Juan E. Peralta, Koblar A. Jackson, Jens Kortus Interpretation and Automatic Generation of Fermi-Orbital Descriptors. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Katerina Kyriakidou, Padeleimon Karafiloglou, Eric D. Glendening, Frank Weinhold To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Hui Sun Lee, Wonpil Im Stalis: A Computational Method for Template-Based Ab Initio Ligand Design. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Christian Tantardini When does a hydrogen bond become a van der Waals interaction? a topological answer. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Ryuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, Yasuteru Shigeta Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Sandra Romero-Molina, Yasser B. Ruiz-Blanco, Mirja Harms, Jan Münch, Elsa Sanchez-Garcia PPI-Detect: A support vector machine model for sequence-based prediction of protein-protein interactions. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Cheng-Xing Cui, Dongdong Xu, Bo-Wen Ding, Ling-Bo Qu, Yu-Ping Zhang, Yu Lan Benchmark study of popular density functionals for calculating binding energies of three-center two-electron bonds. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Yun-An Yan, Jian Liu 0019, Jiushu Shao A semiclassical initial-value representation for quantum propagator and boltzmann operator. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Jan Rezác Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Xin Sun, Xin Li, Jiong Yang, Jinyang Xi, Ryky Nelson, Christina Ertural, Richard Dronskowski, Weishu Liu, Gerald J. Snyder, David J. Singh, Wenqing Zhang Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Martin Becker, Marek Sierka Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Diego Cesario, Mariagrazia Fortino, Tiziana Marino, Francesca Nunzi, Nino Russo, Emilia Sicilia The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Thom Vreven, Stephen C. Miller Computational investigation into the fluorescence of luciferin analogues. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Haomiao Zhang, Qiankun Gong, Haozhe Zhang, Changjun Chen Combining the biased and unbiased sampling strategy into one convenient free energy calculation method. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Qing Wang, Mingxing Fu, Xiaojun Li, Runfeng Huang, Rainer E. Glaser, Lili Zhao Aluminum alkoxy-catalyzed biomass conversion of glucose to 5-hydroxymethylfurfural: Mechanistic study of the cooperative bifunctional catalysis. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Hieu Thanh Nguyen, Tam Van-Thanh Mai, Lam Kim Huynh mHDFS-HoF: A generalized multilevel homodesmotic fragment-separation reaction based program for heat-of-formation calculation for acyclic hydrocarbons. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Zhigang Ni, Wei Li 0066, Shuhua Li Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Jaime Rodríguez-Guerra Pedregal, Ignacio Funes-Ardoiz, Giuseppe Sciortino, José-Emilio Sánchez-Aparicio, Gregori Ujaque, Agustí Lledós, Jean-Didier Maréchal, Feliu Maseras GARLEEK: Adding an extra flavor to ONIOM. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Srijita Paul, Sandip Paul Molecular dynamics simulation study on the inhibitory effects of choline-O-sulfate on hIAPP protofibrilation. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balcytis, Saulius Juodkazis, Yoshiaki Nishijima First Principles Calculations Toward Understanding SERS of 2, 2′-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Deepak Ojha, Amalendu Chandra Vibrational echo spectroscopy of aqueous sodium bromide solutions from first principles simulations. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Masayoshi Nakano, Takanori Nagami, Takayoshi Tonami, Kenji Okada, Soichi Ito, Ryohei Kishi, Yasutaka Kitagawa, Takashi Kubo Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Athinthra Sethurajan, Sergey Krachkovskiy, Gillian Goward, Bartosz Protas Bayesian uncertainty quantification in inverse modeling of electrochemical systems. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1John P. Cvitkovic, Connor D. Pauplis, George A. Kaminski PKA17 - A Coarse-Grain Grid-Based Methodology and Web-Based Software for Predicting Protein pK a Shifts. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 8. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Yoshifumi Nishimura, Hiromi Nakai Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Kentaro Matsumoto, Masayoshi Takayanagi, Yuichi Suzuki, Nobuaki Koga, Masataka Nagaoka Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Dongdong Wang, Jingwei Weng, Wenning Wang An unconventional ligand-binding mechanism of substrate-binding proteins: MD simulation and Markov state model analysis of BtuF. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 13. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Nozomi Takagi, Masayuki Nakagaki, Kazuya Ishimura, Ryoichi Fukuda, Masahiro Ehara, Shigeyoshi Sakaki Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Vindi M. Jayasinghe-Arachchige, Qiaoyu Hu, Gaurav Sharma, Thomas J. Paul, Marcus Lundberg, David Quiñonero, Tatjana N. Parac-Vogt, Rajeev Prabhakar Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Christian Dreßler, Arne Scherrer, Paul Ahlert, Daniel Sebastiani Efficient representation of the linear density-density response function. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Antonio Suma, Erik Poppleton, Michael Matthies, Petr Sulc, Flavio Romano, Ard A. Louis, Jonathan P. K. Doye, Cristian Micheletti, Lorenzo Rovigatti TacoxDNA: A user-friendly web server for simulations of complex DNA structures, from single strands to origami. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Zhifang Yang, Yanping Zheng, Wenliang Li, Jingping Zhang Investigation of two-dimensional hf-based MXenes as the anode materials for li/na-ion batteries: A DFT study. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Piotr Durlak, Zdzislaw Latajka Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car-parrinello and path integral molecular dynamics. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Igor Ying Zhang, Jianming Wu, Xin Xu 0004 Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Alexey L. Kaledin, Craig L. Hill, Tianquan Lian, Djamaladdin G. Musaev A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Mohsen Abbaspour, Majid Namayandeh Jorabchi, Hamed Akbarzadeh, Sirous Salemi, Reyhaneh Ebrahimi Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowires. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Bastien Belzunces, Sophie Hoyau, Fabienne Bessac Interaction of Metamitron and Fenhexamid with Ca2+-Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Ramon Carbó-Dorca "Solved and unsolved problems of structural chemistry" by Milan Randić, Marjana Novič, and Dejan Plavšić CRC Press, Boca Raton, 2016, XX+472 pp. ISBN 13-978-1-4987-1151-7. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Chao Huang, Wenjian Liu iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFT. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 21. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 16. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Changwei Wang, David Danovich, Sason Shaik, Wei Wu, Yirong Mo Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Mahendra Thapa, Eric Johnson, Mark Rance Effect of monovalent ion binding on molecular dynamics of the S100-family calcium-binding protein calbindin D9k. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 22. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Yoshinori Ato, Akihide Hayashi, Hiroaki Koga, Kohei Tada, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Miao Yan, Hai-Ru Li, Xiao-Yun Zhao, Xiao-Qin Lu, Yue-Wen Mu, Hai-Gang Lu, Si-Dian Li Fluxional Bonds in Planar B19-, Tubular Ta@B20-, and Cage-Like B39-. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Henrik Quanz, Peter R. Schreiner TUNNEX: An easy-to-use wentzel-kramers-brillouin (WKB) implementation to compute tunneling half-lives. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Kentaro Kido A noniterative mean-field QM/MM-type approach with a linear response approximation toward an efficient free-energy evaluation. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Christopher J. Stein, Markus Reiher autoCAS: A Program for Fully Automated Multiconfigurational Calculations. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Christopher Robertson, Jesús González-Vázquez, Ines Corral, Sergio Díaz-Tendero, Cristina Díaz Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Jong-Won Song, Kimihiko Hirao Accelerated long-range corrected exchange functional using a two-gaussian operator combined with one-parameter progressive correlation functional [LC-BOP(2Gau)]. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Milena Vujovic, Mioy Huynh, Sebastian Steiner, Pablo García-Fernández, Marcus Elstner, Qiang Cui, Maja Gruden Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Eric D. Glendening, Stephen J. Wright, Frank Weinhold Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programming. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Dzmitry V. Shakhno, Aleh V. Shakhno, Eugene Paulechka Efficient implementation of periodic boundary conditions in Monte Carlo simulation. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Mark A. Vincent, Arnaldo F. Silva, Paul L. A. Popelier Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 26. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Tomonori Hayami, Junichi Higo, Haruki Nakamura, Kota Kasahara Multidimensional virtual-system coupled canonical molecular dynamics to compute free-energy landscapes of peptide multimer assembly. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Juan Andrés, Paul W. Ayers, Roberto Álvarez Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins Nine questions on energy decomposition analysis. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Mohammed AlQuraishi Parallelized Natural Extension Reference Frame: Parallelized Conversion from Internal to Cartesian Coordinates. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Han-Wen Pei, Aatto Laaksonen Feature vector clustering molecular pairs in computer simulations. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Bun Chan, Yukio Kawashima, Kimihiko Hirao The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Yanze Wu, Huai Sun, Liang Wu, Joshua D. Deetz Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Yu-Chen Wang, Yi Zhao 0008 Effect of an underdamped vibration with both diagonal and off-diagonal exciton-phonon interactions on excitation energy transfer. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1David A. Hrovat, Xue-Bin Wang, Weston Thatcher Borden Calculations on 1, 8-naphthoquinone predict that the ground state of this diradical is a singlet. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Simon W. L. Hogan, Tanja Van Mourik Halogen bonding in mono- and dihydrated halobenzene. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Takafumi Shiraogawa, Gaelle Candel, Ryoichi Fukuda, Ilaria Ciofini, Carlo Adamo, Akimitsu Okamoto, Masahiro Ehara Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1ZhiYe Zhu, Yi Zhao 0008, WanZhen Liang Singlet/triplet exciton dissociation and charge recombination in donor-acceptor ThQs-C60/PDIxCN2 complexes. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Xiangyu Jia Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Daniel Vilela Oliveira, Joachim Laun, Michael F. Peintinger, Thomas Bredow BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Tatsuya Iioka, Satoshi Takahashi, Yuichiro Yoshida, Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Jinsol Yang, Minkyung Baek, Chaok Seok GalaxyDock3: Protein-ligand docking that considers the full ligand conformational flexibility. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Soohyung Park, Kerney J. Glover, Wonpil Im U-shaped caveolin-1 conformations are tightly regulated by hydrogen bonds with lipids. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Tomoo Miyahara, Hiroshi Nakatsuji Photoelectron spectrum of NO2-: SAC-CI gradient study of vibrational-rotational structures. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Shi Jun Ang, Cher Tian Ser, Ming Wah Wong Modeling halogen bonding with planewave density functional theory: Accuracy and challenges. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Giorgia Beata, Gianpaolo Perego, Bartolomeo Civalleri CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
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