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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 (149)
Publication types (Num. hits)
article(5588)
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Found 5588 publication records. Showing 5588 according to the selection in the facets
Hits ? Authors Title Venue Year Link Author keywords
1Rei Matsuzaki, Kazuo Takatsuka Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: A view from single-configuration adiabatic born-huang representation. 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
1Mehrnoosh Arrar, Fernando Martín Boubeta, María E. Szretter, Mariela Sued, Leonardo Boechi, Daniela Rodriguez On the accurate estimation of free energies using the jarzynski equality. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Yong-Heng Wang, An-An Wu, Kai Tan, Xin Lu Metal-catalyzed alkyne oxidation/CH functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Huaiyu Zhang, Chen Zhou, Yirong Mo, Wei Wu Performance of the VBSCF method for pericyclic and π bond shift reactions. 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
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
1Florent Réal, Valérie Vallet, Michel Masella Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and carboxylates in aqueous environment. 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
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
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
1 Cover Image, Volume 40, Issue 8. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Pierpaolo Morgante, Roberto Peverati ACCDB: A collection of chemistry databases for broad computational purposes. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Subhamoy Mahajan, Tian Tang Martini coarse-grained model for polyethylenimine. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Oscar A. Douglas-Gallardo, David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Sean McConnell, Johannes Kästner Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Akitomo Tachibana New aspects of quantum electrodynamics on electronic structure and dynamics. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Michael R. Mananghaya, Gil Nonato C. Santos, Dennis Yu Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Xuetao Shi, H. Bernhard Schlegel Controlling the strong field fragmentation of ClCHO+ using two laser pulses -an ab initio molecular dynamics simulation. 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
1Gennady L. Gutsev, K. V. Bozhenko, Lavrenty G. Gutsev, A. N. Utenyshev, S. M. Aldoshin Hydrogenation of 3d-metal oxide clusters: Effects on the structure and magnetic properties. 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
1Anna S. Savchenkova, Alexander S. Semenikhin, Ivan V. Chechet, Sergey G. Matveev, Alexander A. Konnov, Alexander M. Mebel Mechanism and rate constants of the CH2 + CH2CO reactions in triplet and singlet states: A theoretical study. 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
1Chikashi Shinagawa, Yusuke Morikawa, Shin-ichi Nishimura, Hiroshi Ushiyama, Atsuo Yamada, Koichi Yamashita A Theoretical study on the charge and discharge states of Na-ion battery cathode material, Na1+xFePO4F. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Hui Li, Di Wang, Xin Zhao, Li-Nan Lu, Cui Liu, Li-Dong Gong, Dong-Xia Zhao, Zhong-Zhi Yang Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP 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
1 Cover Image, Volume 40, Issue 14. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Kelly N. Tran, Shuqiang Niu, Toshiko Ichiye Reduction potential calculations of the Fe-S clusters in Thermus thermophilus respiratory complex I. 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
1Iori Harada, Akira Nakayama, Jun-Ya Hasegawa Constraint structure optimization to a specific minimum using ionization energy. 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
1Yang Xu, Peng Bao, Kai Song, Qiang Shi Theoretical study of proton coupled electron transfer reaction in the light state of the AppA BLUF photoreceptor. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Stefan Mattsson, Beate Paulus Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti-Ni) in the Solid State. 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
1Yan Ying Liang, Bo Li, Xuan Xu, Feng Long Gu, Chaoyuan Zhu A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1-3). Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto, Hiroaki Tokoyama, Hideo Yamakado Exploration of Carbon Allotropes with Four-membered Ring Structures on Quantum Chemical Potential Energy Surfaces. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Vivek Gavane, Shruti Koulgi, Vinod Jani, Mallikarjunachari V. N. Uppuladinne, Uddhavesh Sonavane, Rajendra Joshi TANGO: A high through-put conformation generation and semiempirical method-based optimization tool for ligand molecules. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1AbdelRahman A. Dahy, Nobuaki Koga Imine hydrosilylation using an iron complex catalyst: A computational study. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Chisa Higuchi, Hiromasa Tanaka, Kazunari Yoshizawa Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Andrew S. Rosen, Justin M. Notestein, Randall Q. Snurr Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Gaoqi He, Yiping Song, Wenhao Wei, Xia Wang, Xingjian Lu, Honglin Li eSHAFTS: Integrated and graphical drug design software based on 3D molecular similarity. 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
1Varinia Bernales, Robert D. Froese Rhodium catalyzed hydroformylation of olefins. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Tao Yu 0005, Florence Fabunmi, Jingsong Huang, Bobby G. Sumpter, Jacek Jakowski A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Lara A. Patel, James T. Kindt Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Dading Huang, Yifei Qi, Jianing Song, John Z. H. Zhang Calculation of hot spots for protein-protein interaction in p53/PMI-MDM2/MDMX complexes. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Katelyn M. Dreux, Gregory S. Tschumper Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, (H2S)2 and H2O/H2S. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Wenhong Yang, Zhifeng Ma, Jun Yi, Sadia Ahmed, Wen-Hua Sun Catalytic performance of bis(imino)pyridine Fe/Co complexes toward ethylene polymerization by 2D-/3D-QSPR modeling. 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
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
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
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
1Shreyas Malpathak, Xinyou Ma, William L. Hase Addressing an instability in unrestricted density functional theory direct dynamics simulations. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Arghya Chakravorty, Emilio Gallicchio, Emil Alexov A grid-based algorithm in conjunction with a gaussian-based model of atoms for describing molecular geometry. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Miao Yan, Hai-Ru Li, Xin-Xin Tian, Yue-Wen Mu, Hai-Gang Lu, Si-Dian Li Fluxional bonds in quasi-planar and half-sandwich (M = K, Rb, and Cs). 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
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
1FuKit Sheong, Jing-Xuan Zhang, Zhenyang Lin Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed-Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems. 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
1Changyan Zhu, Xingxing Zhang, Min Zhang, Yun Geng, Xingman Liu, Zhongmin Su Insight into spin-orbital interaction using MCSCF method: A special analysis of the 1Σg+ electronic state in C2 and the linear polyacetylenic C4 and C6. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielinska-Pisklak How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Jonathan Campeggio, Antonino Polimeno, Mirco Zerbetto DiTe2: Calculating the diffusion tensor for flexible molecules. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Rebecca Hanscam, Eric M. Shepard, Joan B. Broderick, Valérie Copié, Robert K. Szilagyi Secondary structure analysis of peptides with relevance to iron-sulfur cluster nesting. 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
1Keiji Morokuma Foreword. 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
1 Cover Image, Volume 40, Issue 12. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Steven M. Maley, Robert C. Mawhinney Isothiirane: A Molecular Structure Dilemma Resolved. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Nuwan De Silva, Matthew A. Adreance, Mark S. Gordon Application of a semi-empirical dispersion correction for modeling water clusters. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Ya-Ting Wang, Xiang-Yang Liu, Wei-Hai Fang Mechanism of the O2(1Δg) generation from the Cl2/H2O2 basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Takao Tsuneda Theoretical investigations on geometrical and electronic structures of silver clusters. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Takashi Kawakami, Koichi Miyagawa, Sandeep Sharma, Toru Saito, Mitsuo Shoji, Satoru Yamada, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Bodo Alexander Voigt, Torben Steenbock, Carmen Herrmann Structural diradical character. 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
1Apurba Nandi, Chen Qu, Joel M. Bowman Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Bun Chan, Leo Radom An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Kyohei Kawashima, Takehiro Sato, Masamichi Ogasawara, Ken Kamikawa, Seiji Mori Theoretical investigations of Rh-catalyzed asymmetric 1, 4-addition to enones using planar-chiral phosphine-olefin ligands. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1 Cover Image, Volume 40, Issue 10. 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
1Detlev Conrad Mielczarek, Chourouk Nait Saidi, Patrice Paricaud, Laurent Catoire Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun BAR-based optimum adaptive steered MD for configurational sampling. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Michal Lesiuk Efficient singular-value decomposition of the coupled-cluster triple excitation amplitudes. 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
1Shweta Bhagat, Minhajul Arfeen, Gourav Das, Neha Patel, Prasad V. Bharatam Electronic and ligating properties of carbocyclic carbenes: A theoretical investigation. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Cen-Feng Fu, Ruiqi Zhang, Qiquan Luo, Xingxing Li, Jinlong Yang Construction of direct Z-Scheme photocatalysts for overall water splitting using two-dimensional van der waals heterojunctions of metal dichalcogenides. 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
1Xin Xu, Jun Chen 0012, Shu Liu, Dong H. Zhang An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H2 + HS → H2S + H reaction. 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
1 Cover Image, Volume 40, Issue 7. 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
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
1Milan Randic Benzenoid rings resonance energies and local aromaticity of benzenoid hydrocarbons. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
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
1Hannu T. Vuori, J. Mikko Rautiainen, Erkki Kolehmainen, Heikki M. Tuononen Benson group additivity values of phosphines and phosphine oxides: Fast and accurate computational thermochemistry of organophosphorus species. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Isuru R. Ariyarathna, Evangelos Miliordos Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX) n = 1-4 (M = Li, Na) and their dimers. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Paul Jerabek, Peter Schwerdtfeger, Gernot Frenking Dative and electron-sharing bonding in transition metal compounds. Search on Bibsonomy Journal of Computational Chemistry The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Naoki Nakatani, Masahiko Hada Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO+. 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
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
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